***************** * 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 6.0.1 - RELEASE - 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 Martin Brehm : Molecular dynamics 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. 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 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 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, initial MDCI parallelization 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, (ASA, deprecated), ECA, 1-Electron XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient 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 Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2 and variants, FIC-MRCI 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, Miquel Garcia-Rates, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, Basis sets (HGBS, AHGBS, def-TZVP (Ac-Lr), def2-XVPD (La-Lu)), CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, GOAT, IRC, LR-CPCM, 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, SF, symmetry and pop. for TD-DFT, r2SCAN hybrids, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 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 Tobias Risthaus : range-separated hybrid DFT 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: 6.2.2 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 0.3.27 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Cooperlake SINGLE_THREADED Core in use : Cooperlake Copyright (c) 2011-2014, The OpenBLAS Project NOTE: MaxCore=3000 MB was set to SCF,MP2,MDCI,CIPSI,MRCI and CIS => If you want to overwrite this, your respective input block should be placed after the MaxCore statement [file orca_tools/Tool-Scanner/qcscan1.cpp, line 106]: Unknown identifier in GEOM block line 15 : Last token : TSMODE ***************** * 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 6.0.1 - RELEASE - 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 Martin Brehm : Molecular dynamics 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. 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 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 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, initial MDCI parallelization 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, (ASA, deprecated), ECA, 1-Electron XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient 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 Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2 and variants, FIC-MRCI 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, Miquel Garcia-Rates, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, Basis sets (HGBS, AHGBS, def-TZVP (Ac-Lr), def2-XVPD (La-Lu)), CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, GOAT, IRC, LR-CPCM, 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, SF, symmetry and pop. for TD-DFT, r2SCAN hybrids, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 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 Tobias Risthaus : range-separated hybrid DFT 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: 6.2.2 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 0.3.27 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project NOTE: MaxCore=3000 MB was set to SCF,MP2,MDCI,CIPSI,MRCI and CIS => If you want to overwrite this, your respective input block should be placed after the MaxCore statement *************************************** The coordinates will be read from file: set0_5_NEB_NEB-CI_converged.xyz *************************************** XCFun DFT library Copyright 2009-2010 Ulf Ekstrom and contributors. See http://admol.org/xcfun for more information. This is free software; see the source code for copying conditions. There is ABSOLUTELY NO WARRANTY; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. For details see the documentation. Scientific users of this library should cite U. Ekstrom, L. Visscher, R. Bast, A. J. Thorvaldsen and K. Ruud; J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s XCFun Version 0.99 ================================================================================ ----- 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 F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Functional chosen is sensitive to the integration grid. DEFGRID3 seems to be a minimum grid for robust results! WARNING: Geometry Optimization ===> : Switching off AutoStart For restart on a previous wavefunction, please use MOREAD ================================================================================ INPUT FILE ================================================================================ NAME = 5_tsopt.inp | 1> ! M062X def2-SVP TightSCF OptTS defgrid3 freq RIJCOSX def2/J | 2> | 3> %maxcore 3000 # memory per core in MB (adjust as needed) | 4> %pal nprocs 16 end # parallelization (set number of cores) | 5> | 6> %scf | 7> MaxIter 500 | 8> Convergence Tight | 9> end | 10> | 11> %geom | 12> Calc_Hess true # compute initial Hessian (recommended for TS) | 13> Recalc_Hess 5 # recalculate Hessian every 10 steps | 14> MaxIter 500 | 15> TS_Mode { A 8 45 15 } end | 16> end | 17> | 18> *xyzfile 1 1 set0_5_NEB_NEB-CI_converged.xyz | 19> | 20> ****END OF INPUT**** ================================================================================ ***************************** * Geometry Optimization Run * ***************************** Geometry optimization settings: Update method Update .... Bofill Choice of coordinates CoordSys .... (2022) Redundant Internals Initial Hessian InHess .... Almloef's Model Max. no of cycles MaxIter .... 500 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 Following TS mode number ... internal coordinate number: 171 Evaluating the initial hessian ... (Is done on the fly) done Evaluating the coordinates ... done Calculating the B-matrix .... done Calculating the G-matrix .... done Diagonalizing the G-matrix .... done Small eigenvalue found = 1.062e-02 Small eigenvalue found = 1.541e-02 Small eigenvalue found = 2.483e-02 The first mode is .... 151 The number of degrees of freedom .... 153 ----------------------------------------------------------------- Redundant Internal Coordinates ----------------------------------------------------------------- Definition Initial Value d2E/dq (diagonal element) ----------------------------------------------------------------- 1. B(C 1,C 0) 1.3308 0.000000 2. B(C 2,C 1) 1.5237 0.000000 3. B(C 3,C 2) 1.5369 0.000000 4. B(C 4,C 2) 1.5455 0.000000 5. B(C 5,C 4) 1.5339 0.000000 6. B(C 6,C 5) 1.5407 0.000000 7. B(C 7,C 6) 1.5522 0.000000 8. B(C 8,C 6) 1.5284 0.000000 9. B(C 9,C 8) 1.5123 0.000000 10. B(C 10,C 9) 1.5220 0.000000 11. B(C 11,C 10) 1.5178 0.000000 12. B(C 12,C 11) 1.5386 0.000000 13. B(C 13,C 12) 1.5464 0.000000 14. B(C 14,C 12) 1.5339 0.000000 15. B(C 15,C 8) 1.4205 0.000000 16. B(C 15,C 12) 1.5327 0.000000 17. B(C 16,C 15) 1.5209 0.000000 18. B(C 17,C 16) 1.5210 0.000000 19. B(C 18,C 17) 1.5217 0.000000 20. B(C 18,C 6) 1.5476 0.000000 21. B(C 19,C 18) 1.5266 0.000000 22. B(C 19,C 2) 1.5394 0.000000 23. B(H 20,C 0) 1.0941 0.000000 24. B(H 21,C 0) 1.0912 0.000000 25. B(H 22,C 1) 1.0965 0.000000 26. B(H 23,C 3) 1.0995 0.000000 27. B(H 24,C 3) 1.1008 0.000000 28. B(H 25,C 3) 1.0989 0.000000 29. B(H 26,C 4) 1.1002 0.000000 30. B(H 27,C 4) 1.1011 0.000000 31. B(H 28,C 5) 1.1001 0.000000 32. B(H 29,C 5) 1.1037 0.000000 33. B(H 30,C 7) 1.0988 0.000000 34. B(H 31,C 7) 1.0995 0.000000 35. B(H 32,C 7) 1.0957 0.000000 36. B(H 33,C 9) 1.1023 0.000000 37. B(H 34,C 9) 1.0992 0.000000 38. B(H 35,C 10) 1.1033 0.000000 39. B(H 36,C 10) 1.0974 0.000000 40. B(H 37,C 11) 1.1033 0.000000 41. B(H 38,C 11) 1.0991 0.000000 42. B(H 39,C 13) 1.0966 0.000000 43. B(H 40,C 13) 1.1015 0.000000 44. B(H 41,C 13) 1.0988 0.000000 45. B(H 42,C 14) 1.0993 0.000000 46. B(H 43,C 14) 1.1004 0.000000 47. B(H 44,C 14) 1.0989 0.000000 48. B(H 45,C 15) 1.3232 0.000000 49. B(H 45,C 8) 1.3163 0.000000 50. B(H 46,C 16) 1.1035 0.000000 51. B(H 47,C 16) 1.0940 0.000000 52. B(H 48,C 17) 1.1011 0.000000 53. B(H 49,C 17) 1.0987 0.000000 54. B(H 50,C 18) 1.1069 0.000000 55. B(H 51,C 19) 1.1026 0.000000 56. B(H 52,C 19) 1.1022 0.000000 57. A(H 20,C 0,H 21) 116.8221 0.000000 58. A(C 1,C 0,H 21) 120.9622 0.000000 59. A(C 1,C 0,H 20) 122.2148 0.000000 60. A(C 2,C 1,H 22) 116.1367 0.000000 61. A(C 0,C 1,C 2) 125.4392 0.000000 62. A(C 0,C 1,H 22) 118.4238 0.000000 63. A(C 4,C 2,C 19) 109.2472 0.000000 64. A(C 3,C 2,C 4) 110.3735 0.000000 65. A(C 1,C 2,C 4) 109.8772 0.000000 66. A(C 1,C 2,C 3) 109.1482 0.000000 67. A(C 3,C 2,C 19) 110.2584 0.000000 68. A(C 1,C 2,C 19) 107.8971 0.000000 69. A(H 24,C 3,H 25) 107.7005 0.000000 70. A(H 23,C 3,H 25) 107.5801 0.000000 71. A(H 23,C 3,H 24) 108.0636 0.000000 72. A(C 2,C 3,H 23) 110.3701 0.000000 73. A(C 2,C 3,H 25) 110.2894 0.000000 74. A(C 2,C 3,H 24) 112.6591 0.000000 75. A(C 5,C 4,H 26) 108.9684 0.000000 76. A(C 2,C 4,H 27) 109.0262 0.000000 77. A(C 2,C 4,C 5) 114.3013 0.000000 78. A(C 2,C 4,H 26) 109.1950 0.000000 79. A(C 5,C 4,H 27) 109.3361 0.000000 80. A(H 26,C 4,H 27) 105.6578 0.000000 81. A(C 6,C 5,H 28) 110.5491 0.000000 82. A(C 4,C 5,C 6) 111.5360 0.000000 83. A(C 4,C 5,H 28) 108.3269 0.000000 84. A(C 4,C 5,H 29) 110.2120 0.000000 85. A(C 6,C 5,H 29) 109.1974 0.000000 86. A(H 28,C 5,H 29) 106.9119 0.000000 87. A(C 5,C 6,C 18) 107.9249 0.000000 88. A(C 7,C 6,C 18) 112.2676 0.000000 89. A(C 8,C 6,C 18) 111.7247 0.000000 90. A(C 7,C 6,C 8) 101.0566 0.000000 91. A(C 5,C 6,C 8) 113.9985 0.000000 92. A(C 5,C 6,C 7) 109.8397 0.000000 93. A(H 30,C 7,H 32) 107.1916 0.000000 94. A(C 6,C 7,H 32) 110.5066 0.000000 95. A(H 30,C 7,H 31) 108.0841 0.000000 96. A(C 6,C 7,H 31) 112.3022 0.000000 97. A(C 6,C 7,H 30) 110.7401 0.000000 98. A(H 31,C 7,H 32) 107.8239 0.000000 99. A(C 6,C 8,C 15) 120.4854 0.000000 100. A(C 15,C 8,H 45) 57.6774 0.000000 101. A(C 9,C 8,H 45) 102.2207 0.000000 102. A(C 6,C 8,H 45) 115.9391 0.000000 103. A(C 6,C 8,C 9) 118.4692 0.000000 104. A(C 9,C 8,C 15) 120.5156 0.000000 105. A(C 8,C 9,C 10) 113.5409 0.000000 106. A(C 10,C 9,H 34) 111.5354 0.000000 107. A(H 33,C 9,H 34) 105.8737 0.000000 108. A(C 8,C 9,H 34) 108.0776 0.000000 109. A(C 10,C 9,H 33) 110.5653 0.000000 110. A(C 8,C 9,H 33) 106.8513 0.000000 111. A(C 9,C 10,C 11) 108.8330 0.000000 112. A(C 11,C 10,H 36) 111.1751 0.000000 113. A(H 35,C 10,H 36) 106.3064 0.000000 114. A(C 9,C 10,H 36) 109.4962 0.000000 115. A(C 11,C 10,H 35) 110.6626 0.000000 116. A(C 9,C 10,H 35) 110.3500 0.000000 117. A(C 10,C 11,C 12) 112.5198 0.000000 118. A(H 37,C 11,H 38) 106.5026 0.000000 119. A(C 12,C 11,H 38) 108.4326 0.000000 120. A(C 10,C 11,H 38) 111.8384 0.000000 121. A(C 12,C 11,H 37) 108.9055 0.000000 122. A(C 10,C 11,H 37) 108.4323 0.000000 123. A(C 11,C 12,C 14) 111.4684 0.000000 124. A(C 11,C 12,C 13) 107.2748 0.000000 125. A(C 14,C 12,C 15) 110.8740 0.000000 126. A(C 13,C 12,C 15) 105.6919 0.000000 127. A(C 11,C 12,C 15) 111.5457 0.000000 128. A(C 13,C 12,C 14) 109.7482 0.000000 129. A(H 39,C 13,H 41) 107.4510 0.000000 130. A(H 40,C 13,H 41) 107.5240 0.000000 131. A(C 12,C 13,H 41) 107.9597 0.000000 132. A(H 39,C 13,H 40) 108.8812 0.000000 133. A(C 12,C 13,H 40) 111.6622 0.000000 134. A(C 12,C 13,H 39) 113.1236 0.000000 135. A(H 43,C 14,H 44) 107.8624 0.000000 136. A(H 42,C 14,H 44) 107.5664 0.000000 137. A(C 12,C 14,H 44) 109.0835 0.000000 138. A(H 42,C 14,H 43) 108.4819 0.000000 139. A(C 12,C 14,H 43) 111.7944 0.000000 140. A(C 12,C 14,H 42) 111.8855 0.000000 141. A(C 16,C 15,H 45) 103.1356 0.000000 142. A(C 12,C 15,C 16) 117.0663 0.000000 143. A(C 12,C 15,H 45) 113.2946 0.000000 144. A(C 8,C 15,H 45) 57.2070 0.000000 145. A(C 8,C 15,C 16) 120.6278 0.000000 146. A(C 8,C 15,C 12) 122.1404 0.000000 147. A(H 46,C 16,H 47) 105.0513 0.000000 148. A(C 15,C 16,C 17) 114.0620 0.000000 149. A(C 17,C 16,H 47) 111.6820 0.000000 150. A(C 15,C 16,H 47) 108.7477 0.000000 151. A(C 17,C 16,H 46) 109.7864 0.000000 152. A(C 15,C 16,H 46) 107.0247 0.000000 153. A(C 16,C 17,C 18) 110.3868 0.000000 154. A(C 18,C 17,H 49) 110.1356 0.000000 155. A(C 16,C 17,H 49) 109.2365 0.000000 156. A(C 18,C 17,H 48) 110.2282 0.000000 157. A(H 48,C 17,H 49) 106.4172 0.000000 158. A(C 16,C 17,H 48) 110.3562 0.000000 159. A(C 6,C 18,C 17) 111.6750 0.000000 160. A(C 19,C 18,H 50) 107.6652 0.000000 161. A(C 17,C 18,H 50) 107.4997 0.000000 162. A(C 6,C 18,H 50) 106.1960 0.000000 163. A(C 17,C 18,C 19) 111.8615 0.000000 164. A(C 6,C 18,C 19) 111.6071 0.000000 165. A(H 51,C 19,H 52) 105.6973 0.000000 166. A(C 18,C 19,H 52) 108.6575 0.000000 167. A(C 2,C 19,H 52) 109.0061 0.000000 168. A(C 18,C 19,H 51) 109.1408 0.000000 169. A(C 2,C 19,H 51) 109.4954 0.000000 170. A(C 2,C 19,C 18) 114.4745 0.000000 171. A(C 8,H 45,C 15) 65.1156 0.000000 172. D(H 22,C 1,C 0,H 20) -179.4306 0.000000 173. D(C 2,C 1,C 0,H 21) -179.9796 0.000000 174. D(H 22,C 1,C 0,H 21) 0.2256 0.000000 175. D(C 2,C 1,C 0,H 20) 0.3643 0.000000 176. D(C 3,C 2,C 1,C 0) -62.1404 0.000000 177. D(C 4,C 2,C 1,H 22) -121.1826 0.000000 178. D(C 19,C 2,C 1,C 0) 178.0379 0.000000 179. D(C 4,C 2,C 1,C 0) 59.0183 0.000000 180. D(C 3,C 2,C 1,H 22) 117.6586 0.000000 181. D(H 24,C 3,C 2,C 19) -60.7714 0.000000 182. D(H 24,C 3,C 2,C 4) 60.0189 0.000000 183. D(H 23,C 3,C 2,C 4) -179.0885 0.000000 184. D(H 23,C 3,C 2,C 1) -58.2324 0.000000 185. D(H 24,C 3,C 2,C 1) -179.1250 0.000000 186. D(H 23,C 3,C 2,C 19) 60.1212 0.000000 187. D(H 26,C 4,C 2,C 19) 171.7335 0.000000 188. D(C 5,C 4,C 2,C 1) 167.5878 0.000000 189. D(H 26,C 4,C 2,C 3) 50.3411 0.000000 190. D(H 26,C 4,C 2,C 1) -70.0789 0.000000 191. D(C 5,C 4,C 2,C 19) 49.4002 0.000000 192. D(C 5,C 4,C 2,C 3) -71.9922 0.000000 193. D(H 28,C 5,C 4,H 27) -55.2724 0.000000 194. D(H 28,C 5,C 4,H 26) 59.7554 0.000000 195. D(C 6,C 5,C 4,H 27) 66.6140 0.000000 196. D(H 28,C 5,C 4,C 2) -177.7878 0.000000 197. D(C 6,C 5,C 4,H 26) -178.3583 0.000000 198. D(C 6,C 5,C 4,C 2) -55.9014 0.000000 199. D(C 8,C 6,C 5,C 4) -177.5023 0.000000 200. D(C 7,C 6,C 5,H 29) 173.0141 0.000000 201. D(C 7,C 6,C 5,C 4) -64.9329 0.000000 202. D(C 7,C 6,C 5,H 28) 55.6604 0.000000 203. D(C 8,C 6,C 5,H 29) 60.4448 0.000000 204. D(C 8,C 6,C 5,H 28) -56.9089 0.000000 205. D(H 31,C 7,C 6,C 8) -49.5962 0.000000 206. D(H 31,C 7,C 6,C 5) -170.3305 0.000000 207. D(H 30,C 7,C 6,C 18) -169.4804 0.000000 208. D(H 30,C 7,C 6,C 8) 71.3397 0.000000 209. D(H 31,C 7,C 6,C 18) 69.5837 0.000000 210. D(H 30,C 7,C 6,C 5) -49.3946 0.000000 211. D(C 15,C 8,C 6,C 7) 91.3153 0.000000 212. D(C 15,C 8,C 6,C 5) -150.9405 0.000000 213. D(C 9,C 8,C 6,C 18) 160.0510 0.000000 214. D(C 9,C 8,C 6,C 7) -80.3795 0.000000 215. D(C 9,C 8,C 6,C 5) 37.3647 0.000000 216. D(C 15,C 8,C 6,C 18) -28.2542 0.000000 217. D(H 33,C 9,C 8,H 45) -170.5370 0.000000 218. D(H 33,C 9,C 8,C 15) -111.0266 0.000000 219. D(H 33,C 9,C 8,C 6) 60.6656 0.000000 220. D(C 10,C 9,C 8,H 45) -48.3750 0.000000 221. D(C 10,C 9,C 8,C 15) 11.1354 0.000000 222. D(C 10,C 9,C 8,C 6) -177.1725 0.000000 223. D(H 35,C 10,C 9,H 33) -166.9279 0.000000 224. D(H 35,C 10,C 9,C 8) 72.9939 0.000000 225. D(C 11,C 10,C 9,H 34) -171.0150 0.000000 226. D(C 11,C 10,C 9,H 33) 71.4613 0.000000 227. D(C 11,C 10,C 9,C 8) -48.6169 0.000000 228. D(H 35,C 10,C 9,H 34) -49.4042 0.000000 229. D(H 37,C 11,C 10,H 35) -176.9724 0.000000 230. D(H 37,C 11,C 10,C 9) -55.5522 0.000000 231. D(H 37,C 11,C 10,H 36) 65.1300 0.000000 232. D(C 12,C 11,C 10,H 36) -174.3455 0.000000 233. D(C 12,C 11,C 10,H 35) -56.4479 0.000000 234. D(C 12,C 11,C 10,C 9) 64.9723 0.000000 235. D(C 14,C 12,C 11,H 38) -40.4622 0.000000 236. D(C 14,C 12,C 11,H 37) -155.9703 0.000000 237. D(C 14,C 12,C 11,C 10) 83.7778 0.000000 238. D(C 13,C 12,C 11,H 38) 79.7055 0.000000 239. D(C 13,C 12,C 11,H 37) -35.8027 0.000000 240. D(C 13,C 12,C 11,C 10) -156.0545 0.000000 241. D(H 40,C 13,C 12,C 15) -48.3737 0.000000 242. D(H 40,C 13,C 12,C 14) -167.9836 0.000000 243. D(H 40,C 13,C 12,C 11) 70.7598 0.000000 244. D(H 39,C 13,C 12,C 15) 74.8714 0.000000 245. D(H 39,C 13,C 12,C 14) -44.7385 0.000000 246. D(H 39,C 13,C 12,C 11) -165.9951 0.000000 247. D(H 43,C 14,C 12,C 15) 66.0355 0.000000 248. D(H 43,C 14,C 12,C 13) -177.5761 0.000000 249. D(H 43,C 14,C 12,C 11) -58.8763 0.000000 250. D(H 42,C 14,C 12,C 15) -55.8719 0.000000 251. D(H 42,C 14,C 12,C 13) 60.5165 0.000000 252. D(H 42,C 14,C 12,C 11) 179.2163 0.000000 253. D(C 16,C 15,C 12,C 14) 61.4591 0.000000 254. D(C 16,C 15,C 12,C 13) -57.4063 0.000000 255. D(C 8,C 15,C 12,C 14) -123.1927 0.000000 256. D(C 8,C 15,C 12,C 13) 117.9418 0.000000 257. D(C 8,C 15,C 12,C 11) 1.6755 0.000000 258. D(C 16,C 15,C 8,H 45) -86.1420 0.000000 259. D(C 16,C 15,C 8,C 9) -171.4287 0.000000 260. D(C 16,C 15,C 8,C 6) 17.0472 0.000000 261. D(C 16,C 15,C 12,C 11) -173.6727 0.000000 262. D(C 12,C 15,C 8,H 45) 98.6723 0.000000 263. D(C 12,C 15,C 8,C 9) 13.3856 0.000000 264. D(C 12,C 15,C 8,C 6) -158.1385 0.000000 265. D(H 46,C 16,C 15,H 45) 35.6569 0.000000 266. D(H 46,C 16,C 15,C 12) -89.4617 0.000000 267. D(H 46,C 16,C 15,C 8) 95.1156 0.000000 268. D(C 17,C 16,C 15,H 45) -85.9741 0.000000 269. D(C 17,C 16,C 15,C 12) 148.9072 0.000000 270. D(C 17,C 16,C 15,C 8) -26.5155 0.000000 271. D(H 48,C 17,C 16,H 47) 49.3173 0.000000 272. D(H 48,C 17,C 16,H 46) 165.4226 0.000000 273. D(H 48,C 17,C 16,C 15) -74.4843 0.000000 274. D(C 18,C 17,C 16,H 47) 171.4121 0.000000 275. D(C 18,C 17,C 16,H 46) -72.4825 0.000000 276. D(C 18,C 17,C 16,C 15) 47.6105 0.000000 277. D(C 19,C 18,C 17,H 49) 52.6690 0.000000 278. D(C 19,C 18,C 17,H 48) -64.4552 0.000000 279. D(C 19,C 18,C 17,C 16) 173.3746 0.000000 280. D(C 6,C 18,C 17,H 49) 178.5726 0.000000 281. D(C 6,C 18,C 17,H 48) 61.4483 0.000000 282. D(C 6,C 18,C 17,C 16) -60.7218 0.000000 283. D(C 19,C 18,C 6,C 8) 176.0373 0.000000 284. D(C 19,C 18,C 6,C 7) 63.3172 0.000000 285. D(C 19,C 18,C 6,C 5) -57.8744 0.000000 286. D(C 17,C 18,C 6,C 8) 49.9940 0.000000 287. D(C 17,C 18,C 6,C 7) -62.7261 0.000000 288. D(C 17,C 18,C 6,C 5) 176.0823 0.000000 289. D(C 2,C 19,C 18,H 50) -60.1187 0.000000 290. D(C 2,C 19,C 18,C 17) -178.0110 0.000000 291. D(C 2,C 19,C 18,C 6) 56.0483 0.000000 292. D(H 51,C 19,C 2,C 4) 73.3453 0.000000 293. D(H 51,C 19,C 2,C 3) -165.1925 0.000000 294. D(H 51,C 19,C 2,C 1) -46.0744 0.000000 295. D(C 18,C 19,C 2,C 4) -49.5648 0.000000 296. D(C 18,C 19,C 2,C 3) 71.8974 0.000000 297. D(H 51,C 19,C 18,C 6) -67.0531 0.000000 298. D(C 18,C 19,C 2,C 1) -168.9845 0.000000 299. D(H 51,C 19,C 18,H 50) 176.7799 0.000000 300. D(H 51,C 19,C 18,C 17) 58.8876 0.000000 301. D(C 8,H 45,C 15,C 16) 118.1625 0.000000 302. D(C 8,H 45,C 15,C 12) -114.3065 0.000000 303. D(C 15,H 45,C 8,C 9) 118.5399 0.000000 304. D(C 15,H 45,C 8,C 6) -111.0895 0.000000 ----------------------------------------------------------------- Number of atoms .... 53 Number of degrees of freedom .... 304 ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 1 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.646384 -0.267985 -1.444043 C 4.426827 -0.787842 -1.559747 C 3.305714 -0.646882 -0.537588 C 3.742865 -1.299659 0.783393 C 2.980330 0.847851 -0.317294 C 1.680018 1.103657 0.455118 C 0.475445 0.425187 -0.224883 C 0.225828 1.066516 -1.616143 C -0.861080 0.694180 0.465917 C -1.105756 2.066111 1.053207 C -2.441447 2.190172 1.772250 C -3.533627 1.634881 0.876356 C -3.377992 0.125130 0.624019 C -4.102548 -0.195589 -0.703951 C -3.991764 -0.700415 1.761808 C -1.911451 -0.259814 0.399564 C -1.627875 -1.697439 -0.007890 C -0.404943 -1.860157 -0.897552 C 0.774944 -1.090039 -0.322812 C 2.061853 -1.359707 -1.098381 H 5.950479 0.317399 -0.571203 H 6.395517 -0.414796 -2.223741 H 4.191549 -1.372196 -2.457232 H 3.989910 -2.359019 0.623426 H 2.966031 -1.244031 1.561390 H 4.642767 -0.804256 1.173763 H 3.814494 1.324438 0.218942 H 2.928844 1.351882 -1.294908 H 1.524677 2.190776 0.520523 H 1.771018 0.729543 1.489435 H 0.201713 2.162493 -1.540738 H -0.721377 0.734368 -2.064798 H 1.034201 0.807258 -2.308938 H -1.046145 2.785560 0.220209 H -0.265087 2.306925 1.719205 H -2.412144 1.647552 2.732423 H -2.628206 3.243070 2.018920 H -3.494711 2.164811 -0.090570 H -4.534835 1.816385 1.291765 H -4.264778 -1.269223 -0.857650 H -3.559459 0.210682 -1.571856 H -5.089677 0.286176 -0.676244 H -3.896591 -1.780653 1.581764 H -3.528677 -0.466372 2.732226 H -5.063651 -0.469612 1.835418 H -1.157422 -0.097685 1.474790 H -1.493052 -2.276189 0.921946 H -2.525419 -2.114273 -0.474366 H -0.625302 -1.512607 -1.918878 H -0.156330 -2.927205 -0.979519 H 0.928362 -1.442172 0.715359 H 1.916043 -1.070723 -2.152428 H 2.245533 -2.446466 -1.109784 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.670120 -0.506419 -2.728846 1 C 6.0000 0 12.011 8.365491 -1.488806 -2.947494 2 C 6.0000 0 12.011 6.246893 -1.222431 -1.015895 3 C 6.0000 0 12.011 7.072990 -2.455999 1.480398 4 C 6.0000 0 12.011 5.632007 1.602207 -0.599598 5 C 6.0000 0 12.011 3.174773 2.085610 0.860048 6 C 6.0000 0 12.011 0.898460 0.803486 -0.424967 7 C 6.0000 0 12.011 0.426752 2.015423 -3.054068 8 C 6.0000 0 12.011 -1.627205 1.311811 0.880455 9 C 6.0000 0 12.011 -2.089576 3.904384 1.990274 10 C 6.0000 0 12.011 -4.613667 4.138824 3.349066 11 C 6.0000 0 12.011 -6.677588 3.089478 1.656073 12 C 6.0000 0 12.011 -6.383479 0.236462 1.179226 13 C 6.0000 0 12.011 -7.752692 -0.369609 -1.330274 14 C 6.0000 0 12.011 -7.543340 -1.323593 3.329335 15 C 6.0000 0 12.011 -3.612120 -0.490977 0.755067 16 C 6.0000 0 12.011 -3.076239 -3.207694 -0.014910 17 C 6.0000 0 12.011 -0.765232 -3.515188 -1.696127 18 C 6.0000 0 12.011 1.464433 -2.059875 -0.610026 19 C 6.0000 0 12.011 3.896338 -2.569473 -2.075640 20 H 1.0000 0 1.008 11.244776 0.599798 -1.079417 21 H 1.0000 0 1.008 12.085776 -0.783851 -4.202262 22 H 1.0000 0 1.008 7.920880 -2.593074 -4.643495 23 H 1.0000 0 1.008 7.539838 -4.457899 1.178105 24 H 1.0000 0 1.008 5.604987 -2.350877 2.950599 25 H 1.0000 0 1.008 8.773559 -1.519824 2.218090 26 H 1.0000 0 1.008 7.208349 2.502825 0.413740 27 H 1.0000 0 1.008 5.534712 2.554687 -2.447022 28 H 1.0000 0 1.008 2.881222 4.139966 0.983646 29 H 1.0000 0 1.008 3.346739 1.378636 2.814625 30 H 1.0000 0 1.008 0.381182 4.086520 -2.911572 31 H 1.0000 0 1.008 -1.363204 1.387755 -3.901904 32 H 1.0000 0 1.008 1.954356 1.525497 -4.363261 33 H 1.0000 0 1.008 -1.976927 5.263945 0.416135 34 H 1.0000 0 1.008 -0.500941 4.359457 3.248827 35 H 1.0000 0 1.008 -4.558291 3.113421 5.163532 36 H 1.0000 0 1.008 -4.966589 6.128515 3.815207 37 H 1.0000 0 1.008 -6.604046 4.090900 -0.171153 38 H 1.0000 0 1.008 -8.569596 3.432470 2.441083 39 H 1.0000 0 1.008 -8.059263 -2.398483 -1.620723 40 H 1.0000 0 1.008 -6.726403 0.398132 -2.970377 41 H 1.0000 0 1.008 -9.618096 0.540795 -1.277915 42 H 1.0000 0 1.008 -7.363490 -3.364947 2.989100 43 H 1.0000 0 1.008 -6.668233 -0.881315 5.163159 44 H 1.0000 0 1.008 -9.568913 -0.887438 3.468437 45 H 1.0000 0 1.008 -2.187211 -0.184597 2.786949 46 H 1.0000 0 1.008 -2.821460 -4.301374 1.742225 47 H 1.0000 0 1.008 -4.772350 -3.995398 -0.896422 48 H 1.0000 0 1.008 -1.181649 -2.858414 -3.626155 49 H 1.0000 0 1.008 -0.295421 -5.531615 -1.851023 50 H 1.0000 0 1.008 1.754350 -2.725310 1.351833 51 H 1.0000 0 1.008 3.620797 -2.023372 -4.067500 52 H 1.0000 0 1.008 4.243442 -4.623150 -2.097188 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.330773675127 0.00000000 0.00000000 C 2 1 0 1.523671183704 125.43917746 0.00000000 C 3 2 1 1.536948292674 109.14817835 297.85957246 C 3 2 1 1.545520597755 109.87716912 59.01833388 C 5 3 2 1.533906138594 114.30132142 167.58779914 C 6 5 3 1.540687987614 111.53602093 304.09859306 C 7 6 5 1.552165685137 109.83969140 295.06705745 C 7 6 5 1.528351674810 113.99853641 182.49767447 C 9 7 6 1.512273652731 118.46915666 37.36469949 C 10 9 7 1.521999757914 113.54094797 182.82754149 C 11 10 9 1.517837108775 108.83298576 311.38307248 C 12 11 10 1.538584993081 112.51981856 64.97229448 C 13 12 11 1.546398268803 107.27481127 203.94548836 C 13 12 11 1.533885550190 111.46843251 83.77784361 C 9 7 6 1.420488766060 120.48541451 209.05947909 C 16 9 7 1.520920513146 120.62780322 17.04724224 C 17 16 9 1.521031962897 114.06201417 333.48450136 C 18 17 16 1.521690820068 110.38684258 47.61051531 C 19 18 17 1.526552445444 111.86153121 173.37463557 H 1 2 3 1.094074377548 122.21481437 0.36428356 H 1 2 3 1.091183780588 120.96223741 180.02040278 H 2 1 3 1.096496202215 118.42378046 180.20515041 H 4 3 2 1.099483264372 110.37012105 301.76760752 H 4 3 2 1.100837889379 112.65911761 180.87500132 H 4 3 2 1.098925346392 110.28936077 60.50344513 H 5 3 2 1.100232705459 109.19503132 289.92108199 H 5 3 2 1.101103244819 109.02622221 44.90388886 H 6 5 3 1.100106577913 108.32689997 182.21223197 H 6 5 3 1.103655371911 110.21198740 65.56448757 H 8 7 6 1.098832915135 110.74008075 310.60538334 H 8 7 6 1.099458443505 112.30221393 189.66946947 H 8 7 6 1.095739850473 110.50656994 69.22941343 H 10 9 7 1.102291062528 106.85134225 60.66555936 H 10 9 7 1.099213169844 108.07757696 307.11866699 H 11 10 9 1.103280840561 110.35004894 72.99390687 H 11 10 9 1.097415730649 109.49617699 189.67321199 H 12 11 10 1.103307323710 108.43229152 304.44777861 H 12 11 10 1.099056779669 111.83838101 187.31008330 H 14 13 12 1.096645431488 113.12358519 194.00490457 H 14 13 12 1.101481182420 111.66216441 70.75975206 H 14 13 12 1.098767282381 107.95973464 312.76922690 H 15 13 12 1.099266733115 111.88554338 179.21626288 H 15 13 12 1.100425500669 111.79435997 301.12369743 H 15 13 12 1.098922460151 109.08352005 60.32567698 H 9 7 6 1.316318426996 115.93908500 275.25536476 H 17 16 9 1.103505091217 107.02473481 95.11559046 H 17 16 9 1.094045608247 108.74767880 208.11552787 H 18 17 16 1.101116138889 110.35617163 285.51568380 H 18 17 16 1.098688857749 109.23653920 168.85199666 H 19 18 17 1.106948107342 107.49970380 55.38348993 H 20 19 18 1.102627595755 109.14084806 58.88762021 H 20 19 18 1.102231186389 108.65752458 304.08671653 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.514797792223 0.00000000 0.00000000 C 2 1 0 2.879321255349 125.43917746 0.00000000 C 3 2 1 2.904411355152 109.14817835 297.85957246 C 3 2 1 2.920610664091 109.87716912 59.01833388 C 5 3 2 2.898662517083 114.30132142 167.58779914 C 6 5 3 2.911478354412 111.53602093 304.09859306 C 7 6 5 2.933168059379 109.83969140 295.06705745 C 7 6 5 2.888166101710 113.99853641 182.49767447 C 9 7 6 2.857783043207 118.46915666 37.36469949 C 10 9 7 2.876162718352 113.54094797 182.82754149 C 11 10 9 2.868296451488 108.83298576 311.38307248 C 12 11 10 2.907504270683 112.51981856 64.97229448 C 13 12 11 2.922269222008 107.27481127 203.94548836 C 13 12 11 2.898623610639 111.46843251 83.77784361 C 9 7 6 2.684334744165 120.48541451 209.05947909 C 16 9 7 2.874123241309 120.62780322 17.04724224 C 17 16 9 2.874333850815 114.06201417 333.48450136 C 18 17 16 2.875578910430 110.38684258 47.61051531 C 19 18 17 2.884766050957 111.86153121 173.37463557 H 1 2 3 2.067500943706 122.21481437 0.36428356 H 1 2 3 2.062038507088 120.96223741 180.02040278 H 2 1 3 2.072077529072 118.42378046 180.20515041 H 4 3 2 2.077722258494 110.37012105 301.76760752 H 4 3 2 2.080282128771 112.65911761 180.87500132 H 4 3 2 2.076667946305 110.28936077 60.50344513 H 5 3 2 2.079138496901 109.19503132 289.92108199 H 5 3 2 2.080783577879 109.02622221 44.90388886 H 6 5 3 2.078900150381 108.32689997 182.21223197 H 6 5 3 2.085606399142 110.21198740 65.56448757 H 8 7 6 2.076493276543 110.74008075 310.60538334 H 8 7 6 2.077675353851 112.30221393 189.66946947 H 8 7 6 2.070648231417 110.50656994 69.22941343 H 10 9 7 2.083028228048 106.85134225 60.66555936 H 10 9 7 2.077211853804 108.07757696 307.11866699 H 11 10 9 2.084898637463 110.35004894 72.99390687 H 11 10 9 2.073815185983 109.49617699 189.67321199 H 12 11 10 2.084948683361 108.43229152 304.44777861 H 12 11 10 2.076916319205 111.83838101 187.31008330 H 14 13 12 2.072359531528 113.12358519 194.00490457 H 14 13 12 2.081497776442 111.66216441 70.75975206 H 14 13 12 2.076369248614 107.95973464 312.76922690 H 15 13 12 2.077313073717 111.88554338 179.21626288 H 15 13 12 2.079502827048 111.79435997 301.12369743 H 15 13 12 2.076662492100 109.08352005 60.32567698 H 9 7 6 2.487481332056 115.93908500 275.25536476 H 17 16 9 2.085322409787 107.02473481 95.11559046 H 17 16 9 2.067446577607 108.74767880 208.11552787 H 18 17 16 2.080807944141 110.35617163 285.51568380 H 18 17 16 2.076221047537 109.23653920 168.85199666 H 19 18 17 2.091828767339 107.49970380 55.38348993 H 20 19 18 2.083664183681 109.14084806 58.88762021 H 20 19 18 2.082915078543 108.65752458 304.08671653 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14C basis set group => 1 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18C basis set group => 1 Atom 19C basis set group => 1 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 Atom 24H basis set group => 2 Atom 25H basis set group => 2 Atom 26H basis set group => 2 Atom 27H basis set group => 2 Atom 28H basis set group => 2 Atom 29H basis set group => 2 Atom 30H basis set group => 2 Atom 31H basis set group => 2 Atom 32H basis set group => 2 Atom 33H basis set group => 2 Atom 34H basis set group => 2 Atom 35H basis set group => 2 Atom 36H basis set group => 2 Atom 37H basis set group => 2 Atom 38H basis set group => 2 Atom 39H basis set group => 2 Atom 40H basis set group => 2 Atom 41H basis set group => 2 Atom 42H basis set group => 2 Atom 43H basis set group => 2 Atom 44H basis set group => 2 Atom 45H basis set group => 2 Atom 46H basis set group => 2 Atom 47H basis set group => 2 Atom 48H basis set group => 2 Atom 49H basis set group => 2 Atom 50H basis set group => 2 Atom 51H basis set group => 2 Atom 52H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14C basis set group => 1 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18C basis set group => 1 Atom 19C basis set group => 1 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 Atom 24H basis set group => 2 Atom 25H basis set group => 2 Atom 26H basis set group => 2 Atom 27H basis set group => 2 Atom 28H basis set group => 2 Atom 29H basis set group => 2 Atom 30H basis set group => 2 Atom 31H basis set group => 2 Atom 32H basis set group => 2 Atom 33H basis set group => 2 Atom 34H basis set group => 2 Atom 35H basis set group => 2 Atom 36H basis set group => 2 Atom 37H basis set group => 2 Atom 38H basis set group => 2 Atom 39H basis set group => 2 Atom 40H basis set group => 2 Atom 41H basis set group => 2 Atom 42H basis set group => 2 Atom 43H basis set group => 2 Atom 44H basis set group => 2 Atom 45H basis set group => 2 Atom 46H basis set group => 2 Atom 47H basis set group => 2 Atom 48H basis set group => 2 Atom 49H basis set group => 2 Atom 50H basis set group => 2 Atom 51H basis set group => 2 Atom 52H basis set group => 2 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19144 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43481 la=0 lb=0: 6638 shell pairs la=1 lb=0: 7328 shell pairs la=1 lb=1: 2039 shell pairs la=2 lb=0: 1941 shell pairs la=2 lb=1: 1054 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.1 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.223400509810 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.466e-04 Time for diagonalization ... 0.044 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.055 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554506 Total number of batches ... 8690 Average number of points per batch ... 63 Average number of grid points per atom ... 10462 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57746 Total number of batches ... 481 Average number of points per batch ... 120 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124911 Total number of batches ... 1004 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243105 Total number of batches ... 1927 Average number of points per batch ... 126 Average number of grid points per atom ... 4587 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.9 seconds Maximum memory used throughout the entire STARTUP-calculation: 113.5 MB ************************************************************ * Program running with 16 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 .... M062X Correlation Functional Correlation .... M062X Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.540000 Scaling of DF-GGA-X ScalDFX .... 0.460000 Scaling of DF-GGA-C ScalDFC .... 1.000000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 1343 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 5_tsopt Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 1 Multiplicity Mult .... 1 Number of Electrons NEL .... 152 Basis Dimension Dim .... 445 Nuclear Repulsion ENuc .... 1735.2234005098 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 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 .... 500 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 ( 0.1 sec) promolecular density results # of electrons = 152.965280420 EX = -112.143416888 EC = -5.121875691 EX+EC = -117.265292579 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.7 sec) ------------------ **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.8 sec Maximum memory used throughout the entire GUESS-calculation: 39.5 MB ************************************************************ * Program running with 16 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 -780.2800122220180583 0.00e+00 1.92e-03 7.13e-02 1.54e-01 0.700 5.8 2 -780.4845369438455691 -2.05e-01 1.42e-03 5.02e-02 8.84e-02 0.700 2.8 ***Turning on AO-DIIS*** 3 -780.5854104101806570 -1.01e-01 7.09e-04 2.50e-02 4.36e-02 0.700 2.7 4 -780.6442257127034736 -5.88e-02 1.52e-03 5.09e-02 2.57e-02 0.000 2.6 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7685425118309013 -1.24e-01 1.25e-04 6.09e-03 3.27e-03 2.8 *** Restarting incremental Fock matrix formation *** 6 -780.7687037429780048 -1.61e-04 7.35e-05 3.07e-03 5.13e-04 5.5 7 -780.7687145220231741 -1.08e-05 3.20e-05 1.42e-03 4.35e-04 3.9 8 -780.7687306947448178 -1.62e-05 6.22e-06 3.04e-04 9.47e-05 3.5 9 -780.7687306927425652 2.00e-09 2.59e-06 1.56e-04 9.65e-05 3.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.778 sec) Old exchange energy : -62.122258909 Eh New exchange energy : -62.122171447 Eh Exchange energy change after final integration : 0.000087461 Eh Total energy after final integration : -780.768643231 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.76864323146629 Eh -21245.79490 eV Components: Nuclear Repulsion : 1735.22340050981006 Eh 47217.82924 eV Electronic Energy : -2515.99213120255263 Eh -68463.62651 eV One Electron Energy: -4479.51762273734948 Eh -121893.87148 eV Two Electron Energy: 1963.52549153479686 Eh 53430.24497 eV Virial components: Potential Energy : -1551.95430514740201 Eh -42230.82362 eV Kinetic Energy : 771.18566191593573 Eh 20985.02872 eV Virial Ratio : 2.01242629601246 DFT components: N(Alpha) : 75.999988622905 electrons N(Beta) : 75.999988622905 electrons N(Total) : 151.999977245810 electrons E(XC) : -58.012645272330 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.0023e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5647e-04 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.5859e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 3.2723e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.6457e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1572e-04 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.790164 -293.6153 1 2.0000 -10.787667 -293.5473 2 2.0000 -10.724444 -291.8269 3 2.0000 -10.718425 -291.6632 4 2.0000 -10.713098 -291.5182 5 2.0000 -10.711714 -291.4806 6 2.0000 -10.691193 -290.9221 7 2.0000 -10.687494 -290.8215 8 2.0000 -10.686749 -290.8012 9 2.0000 -10.686353 -290.7904 10 2.0000 -10.685400 -290.7645 11 2.0000 -10.684942 -290.7520 12 2.0000 -10.682833 -290.6947 13 2.0000 -10.677500 -290.5496 14 2.0000 -10.664716 -290.2017 15 2.0000 -10.659602 -290.0625 16 2.0000 -10.656708 -289.9838 17 2.0000 -10.639671 -289.5202 18 2.0000 -10.639096 -289.5045 19 2.0000 -10.632046 -289.3127 20 2.0000 -1.160957 -31.5912 21 2.0000 -1.082006 -29.4429 22 2.0000 -1.046050 -28.4645 23 2.0000 -1.040380 -28.3102 24 2.0000 -1.002102 -27.2686 25 2.0000 -0.995327 -27.0842 26 2.0000 -0.945882 -25.7388 27 2.0000 -0.930390 -25.3172 28 2.0000 -0.915858 -24.9218 29 2.0000 -0.909809 -24.7572 30 2.0000 -0.899286 -24.4708 31 2.0000 -0.871958 -23.7272 32 2.0000 -0.852080 -23.1863 33 2.0000 -0.831144 -22.6166 34 2.0000 -0.823917 -22.4199 35 2.0000 -0.795215 -21.6389 36 2.0000 -0.775000 -21.0888 37 2.0000 -0.741976 -20.1902 38 2.0000 -0.727709 -19.8020 39 2.0000 -0.709041 -19.2940 40 2.0000 -0.702983 -19.1291 41 2.0000 -0.693006 -18.8576 42 2.0000 -0.676384 -18.4053 43 2.0000 -0.672810 -18.3081 44 2.0000 -0.657345 -17.8873 45 2.0000 -0.650285 -17.6952 46 2.0000 -0.644068 -17.5260 47 2.0000 -0.638506 -17.3746 48 2.0000 -0.629782 -17.1372 49 2.0000 -0.621959 -16.9244 50 2.0000 -0.616773 -16.7833 51 2.0000 -0.612553 -16.6684 52 2.0000 -0.595336 -16.1999 53 2.0000 -0.590199 -16.0601 54 2.0000 -0.584966 -15.9177 55 2.0000 -0.581010 -15.8101 56 2.0000 -0.576213 -15.6795 57 2.0000 -0.574828 -15.6419 58 2.0000 -0.570313 -15.5190 59 2.0000 -0.561670 -15.2838 60 2.0000 -0.555405 -15.1133 61 2.0000 -0.553492 -15.0613 62 2.0000 -0.545775 -14.8513 63 2.0000 -0.543835 -14.7985 64 2.0000 -0.537843 -14.6355 65 2.0000 -0.530944 -14.4477 66 2.0000 -0.528969 -14.3940 67 2.0000 -0.522698 -14.2233 68 2.0000 -0.513337 -13.9686 69 2.0000 -0.509921 -13.8756 70 2.0000 -0.503983 -13.7141 71 2.0000 -0.493882 -13.4392 72 2.0000 -0.481889 -13.1129 73 2.0000 -0.466543 -12.6953 74 2.0000 -0.460667 -12.5354 75 2.0000 -0.402118 -10.9422 76 0.0000 -0.172441 -4.6924 77 0.0000 -0.102874 -2.7993 78 0.0000 -0.043511 -1.1840 79 0.0000 -0.038837 -1.0568 80 0.0000 -0.030214 -0.8222 81 0.0000 -0.023710 -0.6452 82 0.0000 -0.013481 -0.3668 83 0.0000 -0.006525 -0.1775 84 0.0000 0.002992 0.0814 85 0.0000 0.008100 0.2204 86 0.0000 0.009739 0.2650 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.069069 1 C : -0.027703 2 C : -0.321623 3 C : 0.014766 4 C : 0.058099 5 C : 0.031752 6 C : -0.308811 7 C : -0.007191 8 C : -0.082956 9 C : 0.009179 10 C : -0.027332 11 C : 0.025502 12 C : -0.394562 13 C : 0.001747 14 C : 0.010867 15 C : -0.080734 16 C : 0.039190 17 C : 0.046207 18 C : -0.137259 19 C : 0.082003 20 H : 0.055047 21 H : 0.071341 22 H : 0.040971 23 H : 0.057322 24 H : 0.033202 25 H : 0.053133 26 H : 0.050271 27 H : 0.040273 28 H : 0.055442 29 H : 0.036964 30 H : 0.068242 31 H : 0.055889 32 H : 0.093510 33 H : 0.092794 34 H : 0.102477 35 H : 0.057786 36 H : 0.080102 37 H : 0.050279 38 H : 0.070428 39 H : 0.074187 40 H : 0.063399 41 H : 0.084247 42 H : 0.068359 43 H : 0.060643 44 H : 0.080247 45 H : 0.153641 46 H : 0.088290 47 H : 0.075576 48 H : 0.055902 49 H : 0.066571 50 H : 0.024239 51 H : 0.031500 52 H : 0.045654 Sum of atomic charges: 1.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.135508 s : 3.135508 pz : 0.957223 p : 2.908248 px : 0.980695 py : 0.970330 dz2 : 0.003288 d : 0.025313 dxz : 0.008307 dyz : 0.002596 dx2y2 : 0.005659 dxy : 0.005463 1 C s : 3.150964 s : 3.150964 pz : 0.932635 p : 2.844920 px : 0.938867 py : 0.973418 dz2 : 0.005059 d : 0.031819 dxz : 0.009305 dyz : 0.003761 dx2y2 : 0.007205 dxy : 0.006490 2 C s : 3.223758 s : 3.223758 pz : 1.041179 p : 3.051512 px : 0.997071 py : 1.013262 dz2 : 0.008877 d : 0.046353 dxz : 0.011050 dyz : 0.008344 dx2y2 : 0.009653 dxy : 0.008429 3 C s : 3.016518 s : 3.016518 pz : 0.921800 p : 2.943109 px : 1.008426 py : 1.012883 dz2 : 0.005045 d : 0.025608 dxz : 0.008106 dyz : 0.003402 dx2y2 : 0.005611 dxy : 0.003444 4 C s : 2.997162 s : 2.997162 pz : 0.989226 p : 2.912795 px : 0.962449 py : 0.961121 dz2 : 0.005459 d : 0.031944 dxz : 0.006532 dyz : 0.006724 dx2y2 : 0.006964 dxy : 0.006266 5 C s : 3.009585 s : 3.009585 pz : 1.003455 p : 2.926563 px : 0.945933 py : 0.977175 dz2 : 0.008248 d : 0.032099 dxz : 0.006449 dyz : 0.003613 dx2y2 : 0.008678 dxy : 0.005111 6 C s : 3.217744 s : 3.217744 pz : 1.033810 p : 3.046021 px : 0.949127 py : 1.063083 dz2 : 0.007527 d : 0.045046 dxz : 0.010895 dyz : 0.008180 dx2y2 : 0.011085 dxy : 0.007359 7 C s : 3.030723 s : 3.030723 pz : 0.913476 p : 2.951808 px : 1.031990 py : 1.006341 dz2 : 0.005173 d : 0.024660 dxz : 0.006959 dyz : 0.003467 dx2y2 : 0.007056 dxy : 0.002005 8 C s : 3.203801 s : 3.203801 pz : 0.810774 p : 2.831848 px : 1.055343 py : 0.965731 dz2 : 0.005747 d : 0.047308 dxz : 0.006834 dyz : 0.012310 dx2y2 : 0.010333 dxy : 0.012083 9 C s : 2.991867 s : 2.991867 pz : 1.034400 p : 2.966816 px : 1.010076 py : 0.922339 dz2 : 0.004081 d : 0.032138 dxz : 0.007441 dyz : 0.007714 dx2y2 : 0.008395 dxy : 0.004508 10 C s : 3.032860 s : 3.032860 pz : 0.988400 p : 2.961455 px : 0.925909 py : 1.047146 dz2 : 0.006376 d : 0.033016 dxz : 0.007815 dyz : 0.006202 dx2y2 : 0.008632 dxy : 0.003992 11 C s : 3.024434 s : 3.024434 pz : 0.999623 p : 2.917961 px : 1.014561 py : 0.903776 dz2 : 0.006313 d : 0.032103 dxz : 0.005501 dyz : 0.006963 dx2y2 : 0.009083 dxy : 0.004244 12 C s : 3.266330 s : 3.266330 pz : 1.094222 p : 3.081791 px : 0.920773 py : 1.066796 dz2 : 0.010866 d : 0.046441 dxz : 0.007068 dyz : 0.009373 dx2y2 : 0.011917 dxy : 0.007217 13 C s : 3.031704 s : 3.031704 pz : 0.907710 p : 2.941536 px : 1.008681 py : 1.025144 dz2 : 0.006185 d : 0.025013 dxz : 0.005523 dyz : 0.003634 dx2y2 : 0.005929 dxy : 0.003743 14 C s : 3.022586 s : 3.022586 pz : 0.934075 p : 2.941610 px : 1.023137 py : 0.984398 dz2 : 0.006875 d : 0.024937 dxz : 0.004445 dyz : 0.003791 dx2y2 : 0.007674 dxy : 0.002152 15 C s : 3.203466 s : 3.203466 pz : 0.768071 p : 2.830847 px : 0.975455 py : 1.087321 dz2 : 0.004546 d : 0.046420 dxz : 0.011181 dyz : 0.005483 dx2y2 : 0.012131 dxy : 0.013079 16 C s : 2.973686 s : 2.973686 pz : 1.034572 p : 2.955448 px : 1.021456 py : 0.899420 dz2 : 0.006739 d : 0.031675 dxz : 0.005583 dyz : 0.006129 dx2y2 : 0.008111 dxy : 0.005113 17 C s : 3.004489 s : 3.004489 pz : 0.992399 p : 2.916551 px : 0.914438 py : 1.009714 dz2 : 0.007831 d : 0.032754 dxz : 0.008126 dyz : 0.003619 dx2y2 : 0.008133 dxy : 0.005044 18 C s : 3.108369 s : 3.108369 pz : 1.017565 p : 2.989371 px : 1.023961 py : 0.947844 dz2 : 0.009449 d : 0.039520 dxz : 0.006991 dyz : 0.005318 dx2y2 : 0.009448 dxy : 0.008314 19 C s : 2.992526 s : 2.992526 pz : 0.994856 p : 2.893496 px : 0.900469 py : 0.998172 dz2 : 0.008589 d : 0.031974 dxz : 0.006873 dyz : 0.002653 dx2y2 : 0.008964 dxy : 0.004895 20 H s : 0.922469 s : 0.922469 pz : 0.011035 p : 0.022484 px : 0.004407 py : 0.007043 21 H s : 0.905829 s : 0.905829 pz : 0.009787 p : 0.022830 px : 0.009121 py : 0.003922 22 H s : 0.937408 s : 0.937408 pz : 0.011287 p : 0.021621 px : 0.003354 py : 0.006980 23 H s : 0.920950 s : 0.920950 pz : 0.003519 p : 0.021729 px : 0.004646 py : 0.013563 24 H s : 0.944966 s : 0.944966 pz : 0.008606 p : 0.021831 px : 0.008908 py : 0.004318 25 H s : 0.924997 s : 0.924997 pz : 0.004688 p : 0.021869 px : 0.011320 py : 0.005862 26 H s : 0.928836 s : 0.928836 pz : 0.006209 p : 0.020893 px : 0.009678 py : 0.005006 27 H s : 0.938789 s : 0.938789 pz : 0.012192 p : 0.020938 px : 0.003410 py : 0.005336 28 H s : 0.923900 s : 0.923900 pz : 0.003591 p : 0.020657 px : 0.003125 py : 0.013941 29 H s : 0.942451 s : 0.942451 pz : 0.012719 p : 0.020585 px : 0.002885 py : 0.004981 30 H s : 0.909774 s : 0.909774 pz : 0.003203 p : 0.021984 px : 0.004241 py : 0.014540 31 H s : 0.922276 s : 0.922276 pz : 0.005259 p : 0.021834 px : 0.011533 py : 0.005043 32 H s : 0.883495 s : 0.883495 pz : 0.007839 p : 0.022995 px : 0.010334 py : 0.004822 33 H s : 0.884995 s : 0.884995 pz : 0.010033 p : 0.022211 px : 0.003472 py : 0.008707 34 H s : 0.875720 s : 0.875720 pz : 0.007941 p : 0.021803 px : 0.009843 py : 0.004018 35 H s : 0.920995 s : 0.920995 pz : 0.011822 p : 0.021219 px : 0.003077 py : 0.006320 36 H s : 0.898241 s : 0.898241 pz : 0.004123 p : 0.021657 px : 0.003368 py : 0.014166 37 H s : 0.928920 s : 0.928920 pz : 0.011802 p : 0.020801 px : 0.003423 py : 0.005576 38 H s : 0.908403 s : 0.908403 pz : 0.005222 p : 0.021169 px : 0.012652 py : 0.003295 39 H s : 0.903667 s : 0.903667 pz : 0.003494 p : 0.022146 px : 0.004462 py : 0.014190 40 H s : 0.914868 s : 0.914868 pz : 0.010203 p : 0.021733 px : 0.006044 py : 0.005486 41 H s : 0.893373 s : 0.893373 pz : 0.003414 p : 0.022381 px : 0.012850 py : 0.006116 42 H s : 0.909662 s : 0.909662 pz : 0.003758 p : 0.021979 px : 0.004099 py : 0.014122 43 H s : 0.917429 s : 0.917429 pz : 0.012071 p : 0.021928 px : 0.005481 py : 0.004376 44 H s : 0.897554 s : 0.897554 pz : 0.003619 p : 0.022198 px : 0.014380 py : 0.004200 45 H s : 0.820998 s : 0.820998 pz : 0.014945 p : 0.025362 px : 0.004237 py : 0.006180 46 H s : 0.889581 s : 0.889581 pz : 0.011139 p : 0.022129 px : 0.003934 py : 0.007055 47 H s : 0.902098 s : 0.902098 pz : 0.005941 p : 0.022326 px : 0.011254 py : 0.005131 48 H s : 0.922819 s : 0.922819 pz : 0.012955 p : 0.021279 px : 0.003381 py : 0.004942 49 H s : 0.911987 s : 0.911987 pz : 0.003669 p : 0.021442 px : 0.003617 py : 0.014157 50 H s : 0.956557 s : 0.956557 pz : 0.012386 p : 0.019205 px : 0.002852 py : 0.003967 51 H s : 0.947530 s : 0.947530 pz : 0.013276 p : 0.020971 px : 0.002939 py : 0.004756 52 H s : 0.933551 s : 0.933551 pz : 0.003629 p : 0.020796 px : 0.003156 py : 0.014010 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.041168 1 C : -0.029713 2 C : -0.062610 3 C : -0.044578 4 C : -0.019190 5 C : -0.027409 6 C : -0.049419 7 C : -0.033733 8 C : 0.098927 9 C : -0.029885 10 C : -0.036234 11 C : -0.023338 12 C : -0.061467 13 C : -0.030344 14 C : -0.041068 15 C : 0.107521 16 C : -0.029011 17 C : -0.023377 18 C : -0.031515 19 C : -0.021567 20 H : 0.028640 21 H : 0.040910 22 H : 0.032416 23 H : 0.037340 24 H : 0.016434 25 H : 0.035333 26 H : 0.038085 27 H : 0.031407 28 H : 0.031857 29 H : 0.027644 30 H : 0.039400 31 H : 0.030595 32 H : 0.047134 33 H : 0.063139 34 H : 0.058356 35 H : 0.033014 36 H : 0.053095 37 H : 0.035244 38 H : 0.045869 39 H : 0.035823 40 H : 0.035755 41 H : 0.051603 42 H : 0.037126 43 H : 0.033133 44 H : 0.048928 45 H : 0.175210 46 H : 0.060220 47 H : 0.052587 48 H : 0.035496 49 H : 0.047777 50 H : 0.025304 51 H : 0.027126 52 H : 0.037176 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.882677 s : 2.882677 pz : 1.032143 p : 3.089728 px : 1.065109 py : 0.992475 dz2 : 0.009711 d : 0.068763 dxz : 0.023434 dyz : 0.007334 dx2y2 : 0.014757 dxy : 0.013528 1 C s : 2.879169 s : 2.879169 pz : 1.008903 p : 3.064008 px : 1.061758 py : 0.993346 dz2 : 0.014236 d : 0.086537 dxz : 0.026680 dyz : 0.010341 dx2y2 : 0.018709 dxy : 0.016572 2 C s : 2.841103 s : 2.841103 pz : 1.051763 p : 3.107833 px : 1.022059 py : 1.034011 dz2 : 0.021374 d : 0.113674 dxz : 0.028442 dyz : 0.019173 dx2y2 : 0.024422 dxy : 0.020264 3 C s : 2.839348 s : 2.839348 pz : 1.014476 p : 3.134921 px : 1.057887 py : 1.062557 dz2 : 0.014312 d : 0.070310 dxz : 0.021871 dyz : 0.010101 dx2y2 : 0.014786 dxy : 0.009240 4 C s : 2.835564 s : 2.835564 pz : 1.054324 p : 3.098180 px : 1.019935 py : 1.023921 dz2 : 0.014226 d : 0.085447 dxz : 0.017956 dyz : 0.017274 dx2y2 : 0.020542 dxy : 0.015448 5 C s : 2.835214 s : 2.835214 pz : 1.046663 p : 3.106210 px : 1.013309 py : 1.046238 dz2 : 0.021218 d : 0.085985 dxz : 0.018049 dyz : 0.009371 dx2y2 : 0.023469 dxy : 0.013879 6 C s : 2.845564 s : 2.845564 pz : 1.031357 p : 3.090008 px : 0.996711 py : 1.061941 dz2 : 0.018969 d : 0.113847 dxz : 0.027254 dyz : 0.018609 dx2y2 : 0.030491 dxy : 0.018524 7 C s : 2.835967 s : 2.835967 pz : 0.998202 p : 3.129786 px : 1.072699 py : 1.058885 dz2 : 0.015081 d : 0.067980 dxz : 0.018519 dyz : 0.010565 dx2y2 : 0.018789 dxy : 0.005026 8 C s : 2.882689 s : 2.882689 pz : 0.824007 p : 2.901142 px : 1.084956 py : 0.992180 dz2 : 0.012384 d : 0.117242 dxz : 0.016804 dyz : 0.027741 dx2y2 : 0.029154 dxy : 0.031159 9 C s : 2.826936 s : 2.826936 pz : 1.063920 p : 3.116675 px : 1.053955 py : 0.998801 dz2 : 0.009005 d : 0.086274 dxz : 0.020435 dyz : 0.021580 dx2y2 : 0.024074 dxy : 0.011180 10 C s : 2.827686 s : 2.827686 pz : 1.039778 p : 3.121454 px : 1.006876 py : 1.074799 dz2 : 0.015564 d : 0.087094 dxz : 0.021848 dyz : 0.016117 dx2y2 : 0.023446 dxy : 0.010120 11 C s : 2.834003 s : 2.834003 pz : 1.053640 p : 3.102695 px : 1.050190 py : 0.998865 dz2 : 0.016016 d : 0.086640 dxz : 0.015269 dyz : 0.018749 dx2y2 : 0.026077 dxy : 0.010529 12 C s : 2.846973 s : 2.846973 pz : 1.061875 p : 3.099912 px : 0.978892 py : 1.059146 dz2 : 0.025870 d : 0.114582 dxz : 0.017548 dyz : 0.020811 dx2y2 : 0.032573 dxy : 0.017781 13 C s : 2.840879 s : 2.840879 pz : 0.998605 p : 3.120736 px : 1.052501 py : 1.069631 dz2 : 0.017534 d : 0.068728 dxz : 0.016177 dyz : 0.009464 dx2y2 : 0.015534 dxy : 0.010020 14 C s : 2.837735 s : 2.837735 pz : 1.019997 p : 3.134108 px : 1.066183 py : 1.047929 dz2 : 0.018638 d : 0.069226 dxz : 0.012430 dyz : 0.011526 dx2y2 : 0.020686 dxy : 0.005945 15 C s : 2.886815 s : 2.886815 pz : 0.773626 p : 2.891704 px : 1.035734 py : 1.082344 dz2 : 0.010803 d : 0.113960 dxz : 0.024039 dyz : 0.011671 dx2y2 : 0.033668 dxy : 0.033779 16 C s : 2.825195 s : 2.825195 pz : 1.069315 p : 3.118294 px : 1.064579 py : 0.984399 dz2 : 0.015293 d : 0.085522 dxz : 0.016315 dyz : 0.016944 dx2y2 : 0.023550 dxy : 0.013419 17 C s : 2.826878 s : 2.826878 pz : 1.042808 p : 3.108678 px : 1.002609 py : 1.063261 dz2 : 0.020498 d : 0.087820 dxz : 0.022042 dyz : 0.008964 dx2y2 : 0.021984 dxy : 0.014333 18 C s : 2.832930 s : 2.832930 pz : 1.058551 p : 3.095049 px : 1.035586 py : 1.000913 dz2 : 0.024699 d : 0.103535 dxz : 0.018231 dyz : 0.013392 dx2y2 : 0.026357 dxy : 0.020857 19 C s : 2.834992 s : 2.834992 pz : 1.042189 p : 3.099674 px : 1.001530 py : 1.055956 dz2 : 0.022728 d : 0.086900 dxz : 0.019077 dyz : 0.006717 dx2y2 : 0.024840 dxy : 0.013537 20 H s : 0.904686 s : 0.904686 pz : 0.031930 p : 0.066674 px : 0.013232 py : 0.021511 21 H s : 0.891482 s : 0.891482 pz : 0.028654 p : 0.067607 px : 0.025560 py : 0.013394 22 H s : 0.900303 s : 0.900303 pz : 0.033657 p : 0.067281 px : 0.011722 py : 0.021902 23 H s : 0.897888 s : 0.897888 pz : 0.012178 p : 0.064773 px : 0.013659 py : 0.038936 24 H s : 0.918480 s : 0.918480 pz : 0.026664 p : 0.065086 px : 0.025580 py : 0.012842 25 H s : 0.899626 s : 0.899626 pz : 0.015703 p : 0.065040 px : 0.031850 py : 0.017488 26 H s : 0.896004 s : 0.896004 pz : 0.018823 p : 0.065912 px : 0.028848 py : 0.018241 27 H s : 0.902362 s : 0.902362 pz : 0.034977 p : 0.066231 px : 0.012319 py : 0.018936 28 H s : 0.901413 s : 0.901413 pz : 0.012610 p : 0.066730 px : 0.013573 py : 0.040548 29 H s : 0.906585 s : 0.906585 pz : 0.037005 p : 0.065771 px : 0.013356 py : 0.015410 30 H s : 0.894226 s : 0.894226 pz : 0.012302 p : 0.066373 px : 0.012560 py : 0.041511 31 H s : 0.903356 s : 0.903356 pz : 0.017835 p : 0.066049 px : 0.033044 py : 0.015171 32 H s : 0.884134 s : 0.884134 pz : 0.024632 p : 0.068732 px : 0.029538 py : 0.014562 33 H s : 0.869409 s : 0.869409 pz : 0.029553 p : 0.067451 px : 0.012771 py : 0.025127 34 H s : 0.873334 s : 0.873334 pz : 0.023517 p : 0.068310 px : 0.031238 py : 0.013555 35 H s : 0.901476 s : 0.901476 pz : 0.034265 p : 0.065509 px : 0.012243 py : 0.019001 36 H s : 0.880393 s : 0.880393 pz : 0.013693 p : 0.066512 px : 0.013098 py : 0.039721 37 H s : 0.899489 s : 0.899489 pz : 0.034005 p : 0.065267 px : 0.012298 py : 0.018964 38 H s : 0.887988 s : 0.887988 pz : 0.016541 p : 0.066143 px : 0.036973 py : 0.012629 39 H s : 0.897317 s : 0.897317 pz : 0.012241 p : 0.066860 px : 0.013857 py : 0.040761 40 H s : 0.899305 s : 0.899305 pz : 0.030653 p : 0.064940 px : 0.018211 py : 0.016076 41 H s : 0.882632 s : 0.882632 pz : 0.011484 p : 0.065765 px : 0.036720 py : 0.017561 42 H s : 0.897140 s : 0.897140 pz : 0.012394 p : 0.065733 px : 0.012713 py : 0.040627 43 H s : 0.901711 s : 0.901711 pz : 0.035224 p : 0.065156 px : 0.016635 py : 0.013298 44 H s : 0.885615 s : 0.885615 pz : 0.011676 p : 0.065457 px : 0.040865 py : 0.012916 45 H s : 0.747453 s : 0.747453 pz : 0.042519 p : 0.077336 px : 0.016014 py : 0.018804 46 H s : 0.872205 s : 0.872205 pz : 0.032773 p : 0.067575 px : 0.013822 py : 0.020980 47 H s : 0.877641 s : 0.877641 pz : 0.018872 p : 0.069773 px : 0.034715 py : 0.016185 48 H s : 0.898392 s : 0.898392 pz : 0.037509 p : 0.066112 px : 0.013115 py : 0.015488 49 H s : 0.885939 s : 0.885939 pz : 0.012384 p : 0.066284 px : 0.013654 py : 0.040246 50 H s : 0.907896 s : 0.907896 pz : 0.036622 p : 0.066800 px : 0.014554 py : 0.015625 51 H s : 0.906528 s : 0.906528 pz : 0.038793 p : 0.066346 px : 0.012658 py : 0.014895 52 H s : 0.897168 s : 0.897168 pz : 0.012280 p : 0.065656 px : 0.012947 py : 0.040430 ***************************** * 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 6.0691 6.0000 -0.0691 3.9418 3.9418 -0.0000 1 C 6.0277 6.0000 -0.0277 3.9634 3.9634 0.0000 2 C 6.3216 6.0000 -0.3216 4.0164 4.0164 0.0000 3 C 5.9852 6.0000 0.0148 3.8834 3.8834 -0.0000 4 C 5.9419 6.0000 0.0581 3.9676 3.9676 -0.0000 5 C 5.9682 6.0000 0.0318 3.9690 3.9690 -0.0000 6 C 6.3088 6.0000 -0.3088 3.9170 3.9170 -0.0000 7 C 6.0072 6.0000 -0.0072 3.8806 3.8806 -0.0000 8 C 6.0830 6.0000 -0.0830 3.7145 3.7145 -0.0000 9 C 5.9908 6.0000 0.0092 3.9953 3.9953 -0.0000 10 C 6.0273 6.0000 -0.0273 4.0386 4.0386 -0.0000 11 C 5.9745 6.0000 0.0255 3.9122 3.9122 -0.0000 12 C 6.3946 6.0000 -0.3946 4.0553 4.0553 -0.0000 13 C 5.9983 6.0000 0.0017 3.8964 3.8964 -0.0000 14 C 5.9891 6.0000 0.0109 3.8730 3.8730 -0.0000 15 C 6.0807 6.0000 -0.0807 3.6592 3.6592 0.0000 16 C 5.9608 6.0000 0.0392 4.0003 4.0003 0.0000 17 C 5.9538 6.0000 0.0462 3.9588 3.9588 0.0000 18 C 6.1373 6.0000 -0.1373 3.9808 3.9808 0.0000 19 C 5.9180 6.0000 0.0820 3.9067 3.9067 -0.0000 20 H 0.9450 1.0000 0.0550 0.9784 0.9784 -0.0000 21 H 0.9287 1.0000 0.0713 0.9731 0.9731 -0.0000 22 H 0.9590 1.0000 0.0410 0.9854 0.9854 0.0000 23 H 0.9427 1.0000 0.0573 0.9906 0.9906 -0.0000 24 H 0.9668 1.0000 0.0332 0.9889 0.9889 0.0000 25 H 0.9469 1.0000 0.0531 0.9971 0.9971 0.0000 26 H 0.9497 1.0000 0.0503 0.9873 0.9873 -0.0000 27 H 0.9597 1.0000 0.0403 0.9938 0.9938 -0.0000 28 H 0.9446 1.0000 0.0554 0.9774 0.9774 -0.0000 29 H 0.9630 1.0000 0.0370 0.9833 0.9833 0.0000 30 H 0.9318 1.0000 0.0682 0.9951 0.9951 0.0000 31 H 0.9441 1.0000 0.0559 0.9934 0.9934 -0.0000 32 H 0.9065 1.0000 0.0935 1.0001 1.0001 -0.0000 33 H 0.9072 1.0000 0.0928 0.9904 0.9904 -0.0000 34 H 0.8975 1.0000 0.1025 0.9793 0.9793 -0.0000 35 H 0.9422 1.0000 0.0578 0.9830 0.9830 -0.0000 36 H 0.9199 1.0000 0.0801 0.9750 0.9750 0.0000 37 H 0.9497 1.0000 0.0503 0.9855 0.9855 0.0000 38 H 0.9296 1.0000 0.0704 0.9843 0.9843 -0.0000 39 H 0.9258 1.0000 0.0742 0.9886 0.9886 -0.0000 40 H 0.9366 1.0000 0.0634 0.9877 0.9877 -0.0000 41 H 0.9158 1.0000 0.0842 0.9906 0.9906 -0.0000 42 H 0.9316 1.0000 0.0684 0.9938 0.9938 -0.0000 43 H 0.9394 1.0000 0.0606 0.9911 0.9911 0.0000 44 H 0.9198 1.0000 0.0802 0.9911 0.9911 0.0000 45 H 0.8464 1.0000 0.1536 0.9656 0.9656 -0.0000 46 H 0.9117 1.0000 0.0883 0.9780 0.9780 0.0000 47 H 0.9244 1.0000 0.0756 0.9949 0.9949 0.0000 48 H 0.9441 1.0000 0.0559 0.9893 0.9893 -0.0000 49 H 0.9334 1.0000 0.0666 0.9803 0.9803 -0.0000 50 H 0.9758 1.0000 0.0242 0.9819 0.9819 0.0000 51 H 0.9685 1.0000 0.0315 0.9934 0.9934 -0.0000 52 H 0.9543 1.0000 0.0457 0.9868 0.9868 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 2.0097 B( 0-C , 20-H ) : 0.9579 B( 0-C , 21-H ) : 0.9458 B( 1-C , 2-C ) : 0.9634 B( 1-C , 22-H ) : 0.9685 B( 2-C , 3-C ) : 1.0124 B( 2-C , 4-C ) : 1.0127 B( 2-C , 19-C ) : 1.0103 B( 3-C , 23-H ) : 0.9647 B( 3-C , 24-H ) : 0.9671 B( 3-C , 25-H ) : 0.9625 B( 4-C , 5-C ) : 1.0894 B( 4-C , 26-H ) : 0.9321 B( 4-C , 27-H ) : 0.9364 B( 5-C , 6-C ) : 1.0116 B( 5-C , 28-H ) : 0.9226 B( 5-C , 29-H ) : 0.9364 B( 6-C , 7-C ) : 0.9693 B( 6-C , 8-C ) : 0.9686 B( 6-C , 18-C ) : 0.9618 B( 7-C , 30-H ) : 0.9612 B( 7-C , 31-H ) : 0.9605 B( 7-C , 32-H ) : 0.9551 B( 8-C , 9-C ) : 1.0519 B( 8-C , 15-C ) : 1.1518 B( 8-C , 45-H ) : 0.4498 B( 9-C , 10-C ) : 1.0787 B( 9-C , 33-H ) : 0.9097 B( 9-C , 34-H ) : 0.9094 B( 10-C , 11-C ) : 1.0584 B( 10-C , 35-H ) : 0.9451 B( 10-C , 36-H ) : 0.9295 B( 11-C , 12-C ) : 1.0103 B( 11-C , 37-H ) : 0.9452 B( 11-C , 38-H ) : 0.9360 B( 12-C , 13-C ) : 1.0107 B( 12-C , 14-C ) : 1.0097 B( 12-C , 15-C ) : 0.9447 B( 13-C , 39-H ) : 0.9602 B( 13-C , 40-H ) : 0.9630 B( 13-C , 41-H ) : 0.9549 B( 14-C , 42-H ) : 0.9607 B( 14-C , 43-H ) : 0.9649 B( 14-C , 44-H ) : 0.9607 B( 15-C , 16-C ) : 1.0484 B( 15-C , 45-H ) : 0.4559 B( 16-C , 17-C ) : 1.0722 B( 16-C , 46-H ) : 0.9053 B( 16-C , 47-H ) : 0.9258 B( 17-C , 18-C ) : 1.0274 B( 17-C , 48-H ) : 0.9431 B( 17-C , 49-H ) : 0.9279 B( 18-C , 19-C ) : 1.0500 B( 18-C , 50-H ) : 0.9214 B( 19-C , 51-H ) : 0.9337 B( 19-C , 52-H ) : 0.9307 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 40 sec Total time .... 40.858 sec Sum of individual times .... 40.771 sec ( 99.8%) SCF preparation .... 0.263 sec ( 0.6%) Fock matrix formation .... 39.715 sec ( 97.2%) Startup .... 0.019 sec ( 0.0% of F) Split-RI-J .... 1.840 sec ( 4.6% of F) Chain of spheres X .... 30.066 sec ( 75.7% of F) XC integration .... 7.705 sec ( 19.4% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 1.315 sec ( 17.1% of XC) Density eval. .... 2.783 sec ( 36.1% of XC) XC-Functional eval. .... 0.276 sec ( 3.6% of XC) XC-Potential eval. .... 2.587 sec ( 33.6% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.055 sec ( 0.1%) Total Energy calculation .... 0.034 sec ( 0.1%) Population analysis .... 0.043 sec ( 0.1%) Orbital Transformation .... 0.094 sec ( 0.2%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.377 sec ( 0.9%) SOSCF solution .... 0.190 sec ( 0.5%) Finished LeanSCF after 40.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 97.8 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1491, -0.0009, -0.0410) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.768643231466 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.3 sec) Split-RIJ-J gradient (SHARK) ... done ( 3.5 sec) COSX-gradient ... done ( 17.7 sec) XC gradient ... done ( 5.2 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000288187 -0.000392546 -0.000385521 2 C : 0.000243719 0.000236256 0.000040464 3 C : -0.000081512 0.000040335 0.000043652 4 C : -0.000007171 0.000102307 -0.000293490 5 C : 0.000043888 -0.000103388 0.000050440 6 C : -0.000107136 -0.000106069 0.000075270 7 C : 0.000128530 0.000159229 -0.000000103 8 C : 0.000019921 -0.000017682 0.000397114 9 C : 0.000041404 -0.000142346 0.000188380 10 C : -0.000064918 0.000063227 0.000142106 11 C : -0.000010504 -0.000032993 0.000038362 12 C : 0.000006620 -0.000196194 -0.000194481 13 C : -0.000148474 -0.000102013 -0.000099361 14 C : 0.000325580 -0.000010244 0.000117627 15 C : -0.000002273 0.000226731 -0.000281057 16 C : 0.000038895 0.000014622 0.000145370 17 C : 0.000076607 -0.000072652 0.000120853 18 C : -0.000039540 0.000054745 0.000119237 19 C : -0.000079280 0.000114909 0.000161286 20 C : -0.000026093 0.000130269 0.000139721 21 H : 0.000068307 -0.000170582 -0.000052284 22 H : -0.000131446 -0.000154636 -0.000183041 23 H : -0.000261151 -0.000054724 -0.000245156 24 H : 0.000121452 -0.000077494 -0.000132065 25 H : 0.000018688 -0.000094302 -0.000007817 26 H : 0.000086721 -0.000009804 -0.000058234 27 H : 0.000095655 0.000012162 -0.000017253 28 H : -0.000072255 0.000050964 -0.000017915 29 H : 0.000080596 0.000042192 0.000082907 30 H : 0.000145851 0.000065519 0.000062229 31 H : -0.000163626 0.000122227 0.000279943 32 H : -0.000175481 0.000031196 0.000207297 33 H : -0.000076431 0.000164599 0.000108390 34 H : 0.000048367 -0.000029185 0.000083684 35 H : -0.000154492 0.000016038 0.000154051 36 H : -0.000255628 0.000098228 -0.000119796 37 H : -0.000145686 0.000072773 -0.000119698 38 H : 0.000145769 -0.000009942 -0.000214029 39 H : -0.000094922 0.000053376 -0.000304377 40 H : 0.000413429 -0.000220052 -0.000244993 41 H : 0.000276609 0.000042552 -0.000136267 42 H : 0.000052924 -0.000315981 -0.000257067 43 H : -0.000363826 -0.000024814 -0.000117312 44 H : 0.000002512 -0.000093408 -0.000044454 45 H : -0.000092173 0.000286203 0.000003219 46 H : 0.000090560 0.000052580 0.000137472 47 H : 0.000229642 0.000077943 0.000206532 48 H : 0.000150502 -0.000142889 0.000332149 49 H : -0.000082438 0.000175139 0.000186983 50 H : 0.000011345 0.000060459 -0.000061387 51 H : 0.000086676 -0.000044949 0.000026086 52 H : -0.000127923 0.000099661 -0.000037028 53 H : 0.000001795 -0.000047552 -0.000026637 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000001 Difference to rotation invariance: : -0.0002473799 -0.0002590154 0.0001474633 Norm of the Cartesian gradient ... 0.0019031754 RMS gradient ... 0.0001509316 MAX gradient ... 0.0004134292 ------- TIMINGS ------- Total SCF gradient time .... 26.625 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.312 sec ( 1.2%) RI-J Coulomb gradient .... 3.482 sec ( 13.1%) COSX gradient .... 17.671 sec ( 66.4%) XC gradient .... 5.157 sec ( 19.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.0 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Dipole integrals ... NO 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... YES ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1491, -0.0009, -0.0410) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Geometrical perturbation right hand sides ----------------------- GEOMETRIC PERTURBATIONS (53 nuclei) ----------------------- MaxCore ... 3000 MB Number of batches ... 1 BATCH 0: Atoms 0 - 52 (159 perturbations) => H(core) and overlap derivative integrals ... done ( 0.4 sec) => Making and storing internal U-coefficients ... done ( 0.0 sec) => RI-J derivative integrals ... done ( 7.8 sec) => RI-J response operators ... done ( 1.7 sec) => Chain of spheres derivative integrals ... done ( 60.4 sec) => Chain of spheres response operator ... done ( 110.8 sec) => XC derivative integrals ... done ( 139.3 sec) => XC response operators ... done ( 76.7 sec) => Completing and storing right hand sides ... done ( 0.0 sec) => Total time for right hand sides = 398.9 sec geometrical perturbations done (398.9 sec) Property integrals calculated in 398.9 sec Maximum memory used throughout the entire PROPINT-calculation: 1363.5 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... 0.149147 -0.000900 -0.040953 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... YES ( 159 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 159 Total number of imaginary perturbations ... 0 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 Using XC Grid ... (5_tsopt.grid_cpscf.tmp) Recalculating density on grid ... (5_tsopt.grho_cpscf0.tmp) done Calculating the xc-kernel ... (5_tsopt.fxc_cpscf0.tmp) done ********************** * REAL PERTURBATIONS * ********************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 445 Dimension of the CPSCF-problem ... 28044 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 159 Perturbation type ... REAL ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 1.4290e-01 ( 45.7 sec 0/159 done) ITERATION 1: ||err||_max = 2.7387e-02 ( 49.2 sec 0/159 done) ITERATION 2: ||err||_max = 1.0289e-02 ( 50.4 sec 0/159 done) ITERATION 3: ||err||_max = 3.0656e-03 ( 50.2 sec 0/159 done) ITERATION 4: ||err||_max = 9.5468e-04 ( 50.0 sec 26/159 done) ITERATION 5: ||err||_max = 3.5057e-04 ( 42.6 sec 89/159 done) ITERATION 6: ||err||_max = 1.0843e-04 ( 23.7 sec 158/159 done) ITERATION 7: ||err||_max = 4.0933e-05 ( 1.6 sec 159/159 done) CP-SCF equations solved in 313.4 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1480.2 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.149147 -0.000900 -0.040953 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 ... YES IR spectrum ... YES VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO ----------- SCF HESSIAN ----------- Occupied/Occupied contributions to the Hessian: => Occupied/Occupied contributions ... done ( 0.0 sec) Perturbed density contributions to the Hessian: => Perturbed density contributions ... done ( 0.1 sec) Explicit contributions to the Hessian: => Nuclear repulsion Hessian ... done ( 0.0 sec) => HCore and overlap Hessian ... done ( 16.0 sec) => RI-J Hessian ... done ( 8.0 sec) => COSX Hessian ... done (214.1 sec) => XC-Hessian ... done ( 66.4 sec) => Explicit contributions done Dipole derivatives ... done ( 0.1 sec) Mass weighting the Hessian ... done Calculating normal modes ... done Scaling frequencies ... done ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -178.40 cm**-1 ***imaginary mode*** 7: -95.93 cm**-1 ***imaginary mode*** 8: 41.88 cm**-1 9: 52.03 cm**-1 10: 82.35 cm**-1 11: 105.76 cm**-1 12: 128.31 cm**-1 13: 151.30 cm**-1 14: 208.91 cm**-1 15: 219.01 cm**-1 16: 231.03 cm**-1 17: 235.80 cm**-1 18: 245.55 cm**-1 19: 252.82 cm**-1 20: 258.38 cm**-1 21: 267.33 cm**-1 22: 287.26 cm**-1 23: 296.55 cm**-1 24: 305.17 cm**-1 25: 318.73 cm**-1 26: 326.00 cm**-1 27: 355.35 cm**-1 28: 385.33 cm**-1 29: 391.78 cm**-1 30: 405.40 cm**-1 31: 415.44 cm**-1 32: 433.12 cm**-1 33: 456.37 cm**-1 34: 467.53 cm**-1 35: 483.01 cm**-1 36: 495.83 cm**-1 37: 522.56 cm**-1 38: 539.11 cm**-1 39: 564.39 cm**-1 40: 583.91 cm**-1 41: 630.25 cm**-1 42: 644.45 cm**-1 43: 679.21 cm**-1 44: 743.22 cm**-1 45: 754.30 cm**-1 46: 767.81 cm**-1 47: 818.87 cm**-1 48: 830.67 cm**-1 49: 834.87 cm**-1 50: 872.76 cm**-1 51: 895.45 cm**-1 52: 903.32 cm**-1 53: 922.38 cm**-1 54: 935.25 cm**-1 55: 946.57 cm**-1 56: 950.78 cm**-1 57: 952.64 cm**-1 58: 975.28 cm**-1 59: 977.01 cm**-1 60: 986.40 cm**-1 61: 986.90 cm**-1 62: 1003.11 cm**-1 63: 1005.04 cm**-1 64: 1024.24 cm**-1 65: 1025.76 cm**-1 66: 1031.81 cm**-1 67: 1035.66 cm**-1 68: 1050.96 cm**-1 69: 1051.51 cm**-1 70: 1078.18 cm**-1 71: 1087.19 cm**-1 72: 1102.17 cm**-1 73: 1112.73 cm**-1 74: 1132.16 cm**-1 75: 1146.28 cm**-1 76: 1153.12 cm**-1 77: 1174.77 cm**-1 78: 1183.01 cm**-1 79: 1192.82 cm**-1 80: 1196.34 cm**-1 81: 1212.33 cm**-1 82: 1220.92 cm**-1 83: 1236.29 cm**-1 84: 1241.89 cm**-1 85: 1244.26 cm**-1 86: 1250.34 cm**-1 87: 1275.14 cm**-1 88: 1285.04 cm**-1 89: 1301.03 cm**-1 90: 1305.59 cm**-1 91: 1312.75 cm**-1 92: 1320.02 cm**-1 93: 1334.81 cm**-1 94: 1353.80 cm**-1 95: 1361.26 cm**-1 96: 1365.20 cm**-1 97: 1375.05 cm**-1 98: 1377.01 cm**-1 99: 1382.16 cm**-1 100: 1385.00 cm**-1 101: 1390.77 cm**-1 102: 1394.44 cm**-1 103: 1400.91 cm**-1 104: 1408.15 cm**-1 105: 1410.98 cm**-1 106: 1417.00 cm**-1 107: 1424.74 cm**-1 108: 1426.63 cm**-1 109: 1437.68 cm**-1 110: 1448.04 cm**-1 111: 1451.17 cm**-1 112: 1454.25 cm**-1 113: 1458.62 cm**-1 114: 1463.44 cm**-1 115: 1468.20 cm**-1 116: 1470.83 cm**-1 117: 1473.81 cm**-1 118: 1476.32 cm**-1 119: 1479.79 cm**-1 120: 1480.81 cm**-1 121: 1483.14 cm**-1 122: 1486.36 cm**-1 123: 1491.06 cm**-1 124: 1525.61 cm**-1 125: 1752.30 cm**-1 126: 2155.38 cm**-1 127: 3022.65 cm**-1 128: 3055.83 cm**-1 129: 3058.91 cm**-1 130: 3059.95 cm**-1 131: 3061.53 cm**-1 132: 3062.08 cm**-1 133: 3063.33 cm**-1 134: 3067.11 cm**-1 135: 3069.91 cm**-1 136: 3074.89 cm**-1 137: 3081.07 cm**-1 138: 3083.53 cm**-1 139: 3087.18 cm**-1 140: 3109.90 cm**-1 141: 3122.49 cm**-1 142: 3132.33 cm**-1 143: 3137.66 cm**-1 144: 3142.89 cm**-1 145: 3143.72 cm**-1 146: 3148.41 cm**-1 147: 3151.44 cm**-1 148: 3156.94 cm**-1 149: 3157.23 cm**-1 150: 3159.36 cm**-1 151: 3162.84 cm**-1 152: 3163.00 cm**-1 153: 3167.30 cm**-1 154: 3169.11 cm**-1 155: 3177.72 cm**-1 156: 3195.83 cm**-1 157: 3196.04 cm**-1 158: 3268.93 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 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0.020501 -0.000001 120 0.061436 0.021591 0.000002 121 0.037592 0.013194 -0.000001 122 -0.093296 -0.032716 0.000004 123 -0.158374 -0.057124 0.000001 124 0.071544 0.025917 -0.000004 125 0.007158 0.002649 -0.000001 126 0.000144 0.000136 0.000005 127 0.005753 0.000911 -0.000008 128 -0.000418 -0.000347 -0.000001 129 0.001354 0.000433 -0.000006 130 0.001336 0.000507 -0.000005 131 0.002819 0.000959 -0.000019 132 -0.003000 -0.000168 -0.000018 133 0.000495 -0.000016 0.000002 134 -0.000086 -0.000061 0.000005 135 -0.000454 0.001451 -0.000011 136 0.001234 0.001637 -0.000023 137 0.001518 0.001132 0.000002 138 0.011289 0.004393 0.000007 139 -0.076573 -0.029565 0.000010 140 0.113742 0.044104 -0.000017 141 0.643291 0.239165 -0.000036 142 0.285238 0.105967 -0.000016 143 0.335070 0.124491 -0.000015 144 0.003564 0.006308 -0.000046 145 -0.005681 -0.012356 0.000045 146 0.020365 0.033553 -0.000119 147 -0.001331 0.001769 0.000008 148 0.000775 -0.009039 -0.000059 149 0.001129 -0.000113 0.000004 150 0.001008 0.000301 0.000006 151 -0.000162 -0.000726 0.000127 152 0.002144 0.000213 -0.000407 153 0.003072 -0.008840 -0.000367 154 -0.007681 0.020446 0.000252 155 0.020904 -0.055020 -0.001041 156 0.000596 -0.001708 -0.000195 157 -0.004009 0.011286 -0.000132 158 -0.000193 0.000470 0.000077 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 8: 41.88 0.000105 0.53 0.000782 (-0.020224 -0.011074 0.015807) 9: 52.03 0.000020 0.10 0.000122 (-0.007097 -0.004732 0.007019) 10: 82.35 0.000260 1.31 0.000985 ( 0.019469 0.024589 0.001318) 11: 105.76 0.001315 6.65 0.003880 ( 0.037771 0.046435 -0.017239) 12: 128.31 0.000047 0.24 0.000115 (-0.009084 -0.004836 0.002992) 13: 151.30 0.002201 11.12 0.004540 ( 0.053053 0.041536 -0.000209) 14: 208.91 0.000296 1.50 0.000443 ( 0.015496 0.014000 0.002578) 15: 219.01 0.000747 3.78 0.001065 (-0.029171 -0.014621 -0.000396) 16: 231.03 0.000885 4.47 0.001196 ( 0.021910 0.026127 -0.005771) 17: 235.80 0.000050 0.25 0.000066 ( 0.002850 0.003348 0.006799) 18: 245.55 0.001153 5.83 0.001465 ( 0.032693 0.019853 -0.001533) 19: 252.82 0.000301 1.52 0.000371 ( 0.017120 0.008400 -0.002775) 20: 258.38 0.000919 4.65 0.001110 (-0.022929 -0.024135 -0.001468) 21: 267.33 0.000011 0.06 0.000013 ( 0.000975 -0.003411 0.000437) 22: 287.26 0.001220 6.17 0.001325 ( 0.025551 0.024037 -0.009734) 23: 296.55 0.000134 0.68 0.000141 ( 0.009739 0.005324 0.004267) 24: 305.17 0.000421 2.13 0.000431 ( 0.013545 0.014096 0.006964) 25: 318.73 0.000182 0.92 0.000178 (-0.006630 -0.011573 -0.000716) 26: 326.00 0.000675 3.41 0.000646 ( 0.013272 0.021653 0.001078) 27: 355.35 0.000251 1.27 0.000220 (-0.007944 -0.012353 -0.002089) 28: 385.33 0.000132 0.67 0.000107 ( 0.008635 0.005660 -0.000101) 29: 391.78 0.000063 0.32 0.000050 ( 0.006082 0.003412 -0.001249) 30: 405.40 0.000120 0.61 0.000092 ( 0.009602 -0.000294 -0.000187) 31: 415.44 0.000047 0.24 0.000035 ( 0.005928 0.000081 -0.000475) 32: 433.12 0.000916 4.63 0.000660 ( 0.022069 0.013107 0.000987) 33: 456.37 0.000079 0.40 0.000054 (-0.007325 0.000121 -0.000518) 34: 467.53 0.000113 0.57 0.000075 (-0.001978 -0.002003 -0.008200) 35: 483.01 0.000055 0.28 0.000036 (-0.002163 0.005565 0.000198) 36: 495.83 0.000045 0.23 0.000028 (-0.003196 0.001033 0.004110) 37: 522.56 0.000157 0.79 0.000093 ( 0.006617 -0.006695 0.002208) 38: 539.11 0.000453 2.29 0.000262 (-0.004502 -0.015510 0.001274) 39: 564.39 0.000031 0.15 0.000017 ( 0.000649 0.002286 -0.003358) 40: 583.91 0.000020 0.10 0.000011 ( 0.000929 -0.002878 -0.001272) 41: 630.25 0.002478 12.52 0.001227 ( 0.028166 0.020581 -0.003168) 42: 644.45 0.000108 0.55 0.000052 ( 0.001530 0.002290 -0.006691) 43: 679.21 0.002344 11.85 0.001077 (-0.008244 0.027031 -0.016684) 44: 743.22 0.000800 4.04 0.000336 (-0.016355 0.004000 -0.007234) 45: 754.30 0.000172 0.87 0.000071 (-0.001773 0.008203 -0.000891) 46: 767.81 0.005575 28.17 0.002266 (-0.033382 -0.033746 0.003575) 47: 818.87 0.000173 0.87 0.000066 (-0.007455 0.002793 -0.001565) 48: 830.67 0.000544 2.75 0.000204 ( 0.014239 0.000724 0.000993) 49: 834.87 0.000179 0.90 0.000067 (-0.005600 -0.003092 -0.005091) 50: 872.76 0.003208 16.21 0.001147 ( 0.030913 0.013807 -0.000870) 51: 895.45 0.001432 7.24 0.000499 ( 0.021809 -0.004511 -0.001766) 52: 903.32 0.000045 0.23 0.000016 (-0.001902 0.003455 0.000021) 53: 922.38 0.000177 0.90 0.000060 (-0.001008 0.004612 0.006142) 54: 935.25 0.000221 1.12 0.000074 (-0.008101 0.000554 -0.002816) 55: 946.57 0.000957 4.84 0.000316 ( 0.011189 -0.005955 -0.012445) 56: 950.78 0.000223 1.13 0.000073 ( 0.002191 -0.003671 -0.007407) 57: 952.64 0.000221 1.12 0.000072 (-0.003274 -0.000061 0.007851) 58: 975.28 0.002806 14.18 0.000898 ( 0.023706 -0.005479 -0.017486) 59: 977.01 0.009490 47.96 0.003031 ( 0.026607 -0.045692 0.015344) 60: 986.40 0.001375 6.95 0.000435 (-0.019272 0.007315 0.003174) 61: 986.90 0.000758 3.83 0.000240 (-0.011109 -0.002259 -0.010542) 62: 1003.11 0.003403 17.20 0.001059 ( 0.029079 0.011559 -0.008914) 63: 1005.04 0.000491 2.48 0.000152 (-0.006515 0.008915 0.005522) 64: 1024.24 0.000831 4.20 0.000253 ( 0.007325 0.013387 -0.004490) 65: 1025.76 0.001288 6.51 0.000392 (-0.017171 0.008146 -0.005546) 66: 1031.81 0.000164 0.83 0.000050 (-0.002086 0.004965 0.004555) 67: 1035.66 0.000402 2.03 0.000121 (-0.000226 -0.010064 -0.004466) 68: 1050.96 0.000589 2.98 0.000175 (-0.004382 0.011887 0.003806) 69: 1051.51 0.000220 1.11 0.000065 ( 0.001069 0.004701 0.006483) 70: 1078.18 0.001064 5.38 0.000308 (-0.016232 0.005182 0.004193) 71: 1087.19 0.000997 5.04 0.000286 ( 0.015528 0.005635 -0.003657) 72: 1102.17 0.001615 8.16 0.000457 ( 0.019601 0.008327 -0.001963) 73: 1112.73 0.000812 4.10 0.000228 ( 0.014994 0.000460 -0.001643) 74: 1132.16 0.000382 1.93 0.000105 (-0.010189 0.000834 0.000935) 75: 1146.28 0.000784 3.96 0.000213 ( 0.012912 -0.000775 -0.006787) 76: 1153.12 0.000427 2.16 0.000116 ( 0.008673 0.004199 -0.004761) 77: 1174.77 0.000099 0.50 0.000026 ( 0.001024 -0.002567 0.004320) 78: 1183.01 0.000021 0.11 0.000006 ( 0.002108 -0.000120 0.001080) 79: 1192.82 0.001262 6.38 0.000330 (-0.013610 -0.009051 -0.007938) 80: 1196.34 0.001862 9.41 0.000486 ( 0.017355 0.013578 -0.000494) 81: 1212.33 0.000375 1.89 0.000096 (-0.005331 0.007979 -0.002092) 82: 1220.92 0.000573 2.89 0.000146 (-0.011862 -0.000290 -0.002368) 83: 1236.29 0.000746 3.77 0.000188 ( 0.012860 -0.004162 -0.002358) 84: 1241.89 0.000348 1.76 0.000087 (-0.007540 0.004711 -0.002893) 85: 1244.26 0.001892 9.56 0.000475 ( 0.020454 -0.002784 -0.006957) 86: 1250.34 0.000609 3.08 0.000152 (-0.002775 -0.009644 -0.007160) 87: 1275.14 0.000709 3.58 0.000173 ( 0.009812 0.003335 -0.008129) 88: 1285.04 0.000606 3.06 0.000147 ( 0.008406 0.001478 -0.008625) 89: 1301.03 0.000272 1.37 0.000065 (-0.007642 0.000983 -0.002417) 90: 1305.59 0.000526 2.66 0.000126 ( 0.009566 -0.001554 -0.005639) 91: 1312.75 0.000223 1.13 0.000053 (-0.006948 0.000822 -0.002035) 92: 1320.02 0.000818 4.14 0.000193 ( 0.010226 -0.004292 0.008397) 93: 1334.81 0.000202 1.02 0.000047 (-0.002732 -0.005238 -0.003509) 94: 1353.80 0.000186 0.94 0.000043 ( 0.004399 -0.004293 -0.002257) 95: 1361.26 0.000166 0.84 0.000038 (-0.005708 0.002346 0.000018) 96: 1365.20 0.000391 1.97 0.000089 ( 0.005204 -0.006583 -0.004348) 97: 1375.05 0.001722 8.70 0.000391 (-0.012506 0.013382 0.007437) 98: 1377.01 0.000869 4.39 0.000197 (-0.005891 0.008442 -0.009541) 99: 1382.16 0.000109 0.55 0.000025 (-0.002153 -0.001420 0.004235) 100: 1385.00 0.002596 13.12 0.000585 ( 0.002626 0.008120 -0.022631) 101: 1390.77 0.001326 6.70 0.000297 (-0.001568 0.012727 -0.011534) 102: 1394.44 0.000470 2.38 0.000105 (-0.007941 -0.001064 -0.006405) 103: 1400.91 0.002154 10.89 0.000480 ( 0.004194 -0.013349 0.016856) 104: 1408.15 0.000973 4.92 0.000216 (-0.005135 -0.008823 -0.010556) 105: 1410.98 0.000696 3.52 0.000154 ( 0.010613 0.006120 -0.001980) 106: 1417.00 0.000563 2.85 0.000124 ( 0.009334 -0.005581 -0.002401) 107: 1424.74 0.000478 2.42 0.000105 (-0.004420 -0.005925 0.007081) 108: 1426.63 0.003159 15.97 0.000691 ( 0.024999 0.005776 0.005723) 109: 1437.68 0.001975 9.98 0.000429 ( 0.010569 0.015702 -0.008390) 110: 1448.04 0.001173 5.93 0.000253 (-0.006027 -0.014505 0.002457) 111: 1451.17 0.001585 8.01 0.000341 ( 0.013504 0.012481 0.001618) 112: 1454.25 0.000103 0.52 0.000022 (-0.004291 0.000297 -0.001919) 113: 1458.62 0.000747 3.78 0.000160 ( 0.001797 -0.009691 0.007923) 114: 1463.44 0.004796 24.23 0.001023 (-0.006801 -0.021480 -0.022693) 115: 1468.20 0.000424 2.14 0.000090 ( 0.001189 -0.009394 0.000720) 116: 1470.83 0.001769 8.94 0.000375 (-0.005012 0.012427 0.013990) 117: 1473.81 0.000885 4.47 0.000187 (-0.006452 0.002075 0.011897) 118: 1476.32 0.003288 16.62 0.000695 (-0.016256 0.006682 -0.019650) 119: 1479.79 0.001863 9.42 0.000393 ( 0.004411 -0.015755 -0.011190) 120: 1480.81 0.001705 8.62 0.000359 (-0.007614 0.015494 -0.007828) 121: 1483.14 0.000108 0.55 0.000023 (-0.002353 -0.000876 -0.004050) 122: 1486.36 0.002504 12.66 0.000526 ( 0.015020 -0.002922 -0.017077) 123: 1491.06 0.004298 21.72 0.000900 (-0.026168 -0.014297 0.003227) 124: 1525.61 0.002540 12.84 0.000520 (-0.005641 0.009391 -0.019991) 125: 1752.30 0.000747 3.78 0.000133 (-0.010713 -0.003938 0.001677) 126: 2155.38 0.000806 4.07 0.000117 ( 0.003619 -0.002986 0.009730) 127: 3022.65 0.001551 7.84 0.000160 ( 0.000609 -0.005507 0.011377) 128: 3055.83 0.000602 3.04 0.000061 ( 0.000023 -0.007099 -0.003330) 129: 3058.91 0.000706 3.57 0.000072 ( 0.004309 -0.006962 0.002242) 130: 3059.95 0.004632 23.41 0.000472 (-0.000882 0.007270 0.020464) 131: 3061.53 0.002917 14.74 0.000297 (-0.005723 -0.005068 0.015455) 132: 3062.08 0.001081 5.46 0.000110 ( 0.002792 0.000815 -0.010085) 133: 3063.33 0.000241 1.22 0.000025 ( 0.000934 0.002954 0.003864) 134: 3067.11 0.000254 1.28 0.000026 ( 0.003080 -0.004034 -0.000201) 135: 3069.91 0.003277 16.56 0.000333 (-0.003504 0.007572 -0.016233) 136: 3074.89 0.001265 6.39 0.000128 ( 0.010739 -0.002986 -0.002042) 137: 3081.07 0.001490 7.53 0.000151 ( 0.005045 0.009953 -0.005134) 138: 3083.53 0.000459 2.32 0.000046 ( 0.002292 -0.005323 -0.003592) 139: 3087.18 0.002606 13.17 0.000263 ( 0.000018 -0.005583 -0.015241) 140: 3109.90 0.002537 12.82 0.000255 ( 0.006303 -0.011823 0.008667) 141: 3122.49 0.001881 9.51 0.000188 (-0.003086 0.013318 -0.001055) 142: 3132.33 0.002451 12.39 0.000244 (-0.011327 0.004277 -0.009878) 143: 3137.66 0.001019 5.15 0.000101 ( 0.007984 0.001982 -0.005800) 144: 3142.89 0.000771 3.89 0.000077 ( 0.003275 -0.008035 0.001111) 145: 3143.72 0.000718 3.63 0.000071 (-0.002142 0.007267 -0.003728) 146: 3148.41 0.005008 25.31 0.000496 ( 0.019306 -0.002833 -0.010754) 147: 3151.44 0.000427 2.16 0.000042 (-0.000951 0.006397 0.000666) 148: 3156.94 0.000644 3.26 0.000064 (-0.003410 -0.003264 0.006434) 149: 3157.23 0.001157 5.85 0.000114 (-0.005797 -0.006289 -0.006417) 150: 3159.36 0.001268 6.41 0.000125 ( 0.001133 -0.004250 -0.010291) 151: 3162.84 0.000028 0.14 0.000003 ( 0.001586 -0.000162 0.000518) 152: 3163.00 0.002505 12.66 0.000247 (-0.008744 -0.012063 -0.005020) 153: 3167.30 0.000590 2.98 0.000058 (-0.005136 0.005519 0.001129) 154: 3169.11 0.000064 0.32 0.000006 ( 0.002134 0.000043 -0.001311) 155: 3177.72 0.000624 3.15 0.000061 ( 0.001535 -0.007229 -0.002579) 156: 3195.83 0.000508 2.57 0.000050 (-0.001316 -0.006844 0.001004) 157: 3196.04 0.000118 0.59 0.000011 (-0.003082 -0.001387 0.000270) 158: 3268.93 0.000243 1.23 0.000023 (-0.001322 0.001920 0.004212) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 8 The total number of vibrations considered is 151 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 273.48 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 41.88 E(vib) ... 0.53 freq. 52.03 E(vib) ... 0.52 freq. 82.35 E(vib) ... 0.48 freq. 105.76 E(vib) ... 0.45 freq. 128.31 E(vib) ... 0.43 freq. 151.30 E(vib) ... 0.40 freq. 208.91 E(vib) ... 0.34 freq. 219.01 E(vib) ... 0.33 freq. 231.03 E(vib) ... 0.32 freq. 235.80 E(vib) ... 0.32 freq. 245.55 E(vib) ... 0.31 freq. 252.82 E(vib) ... 0.30 freq. 258.38 E(vib) ... 0.30 freq. 267.33 E(vib) ... 0.29 freq. 287.26 E(vib) ... 0.27 freq. 296.55 E(vib) ... 0.27 freq. 305.17 E(vib) ... 0.26 freq. 318.73 E(vib) ... 0.25 freq. 326.00 E(vib) ... 0.24 freq. 355.35 E(vib) ... 0.22 freq. 385.33 E(vib) ... 0.20 freq. 391.78 E(vib) ... 0.20 freq. 405.40 E(vib) ... 0.19 freq. 415.44 E(vib) ... 0.18 freq. 433.12 E(vib) ... 0.17 freq. 456.37 E(vib) ... 0.16 freq. 467.53 E(vib) ... 0.16 freq. 483.01 E(vib) ... 0.15 freq. 495.83 E(vib) ... 0.14 freq. 522.56 E(vib) ... 0.13 freq. 539.11 E(vib) ... 0.12 freq. 564.39 E(vib) ... 0.11 freq. 583.91 E(vib) ... 0.11 freq. 630.25 E(vib) ... 0.09 freq. 644.45 E(vib) ... 0.09 freq. 679.21 E(vib) ... 0.08 freq. 743.22 E(vib) ... 0.06 freq. 754.30 E(vib) ... 0.06 freq. 767.81 E(vib) ... 0.06 freq. 818.87 E(vib) ... 0.05 freq. 830.67 E(vib) ... 0.04 freq. 834.87 E(vib) ... 0.04 freq. 872.76 E(vib) ... 0.04 freq. 895.45 E(vib) ... 0.03 freq. 903.32 E(vib) ... 0.03 freq. 922.38 E(vib) ... 0.03 freq. 935.25 E(vib) ... 0.03 freq. 946.57 E(vib) ... 0.03 freq. 950.78 E(vib) ... 0.03 freq. 952.64 E(vib) ... 0.03 freq. 975.28 E(vib) ... 0.03 freq. 977.01 E(vib) ... 0.03 freq. 986.40 E(vib) ... 0.02 freq. 986.90 E(vib) ... 0.02 freq. 1003.11 E(vib) ... 0.02 freq. 1005.04 E(vib) ... 0.02 freq. 1024.24 E(vib) ... 0.02 freq. 1025.76 E(vib) ... 0.02 freq. 1031.81 E(vib) ... 0.02 freq. 1035.66 E(vib) ... 0.02 freq. 1050.96 E(vib) ... 0.02 freq. 1051.51 E(vib) ... 0.02 freq. 1078.18 E(vib) ... 0.02 freq. 1087.19 E(vib) ... 0.02 freq. 1102.17 E(vib) ... 0.02 freq. 1112.73 E(vib) ... 0.01 freq. 1132.16 E(vib) ... 0.01 freq. 1146.28 E(vib) ... 0.01 freq. 1153.12 E(vib) ... 0.01 freq. 1174.77 E(vib) ... 0.01 freq. 1183.01 E(vib) ... 0.01 freq. 1192.82 E(vib) ... 0.01 freq. 1196.34 E(vib) ... 0.01 freq. 1212.33 E(vib) ... 0.01 freq. 1220.92 E(vib) ... 0.01 freq. 1236.29 E(vib) ... 0.01 freq. 1241.89 E(vib) ... 0.01 freq. 1244.26 E(vib) ... 0.01 freq. 1250.34 E(vib) ... 0.01 freq. 1275.14 E(vib) ... 0.01 freq. 1285.04 E(vib) ... 0.01 freq. 1301.03 E(vib) ... 0.01 freq. 1305.59 E(vib) ... 0.01 freq. 1312.75 E(vib) ... 0.01 freq. 1320.02 E(vib) ... 0.01 freq. 1334.81 E(vib) ... 0.01 freq. 1353.80 E(vib) ... 0.01 freq. 1361.26 E(vib) ... 0.01 freq. 1365.20 E(vib) ... 0.01 freq. 1375.05 E(vib) ... 0.01 freq. 1377.01 E(vib) ... 0.01 freq. 1382.16 E(vib) ... 0.01 freq. 1385.00 E(vib) ... 0.00 freq. 1390.77 E(vib) ... 0.00 freq. 1394.44 E(vib) ... 0.00 freq. 1400.91 E(vib) ... 0.00 freq. 1408.15 E(vib) ... 0.00 freq. 1410.98 E(vib) ... 0.00 freq. 1417.00 E(vib) ... 0.00 freq. 1424.74 E(vib) ... 0.00 freq. 1426.63 E(vib) ... 0.00 freq. 1437.68 E(vib) ... 0.00 freq. 1448.04 E(vib) ... 0.00 freq. 1451.17 E(vib) ... 0.00 freq. 1454.25 E(vib) ... 0.00 freq. 1458.62 E(vib) ... 0.00 freq. 1463.44 E(vib) ... 0.00 freq. 1468.20 E(vib) ... 0.00 freq. 1470.83 E(vib) ... 0.00 freq. 1473.81 E(vib) ... 0.00 freq. 1476.32 E(vib) ... 0.00 freq. 1479.79 E(vib) ... 0.00 freq. 1480.81 E(vib) ... 0.00 freq. 1483.14 E(vib) ... 0.00 freq. 1486.36 E(vib) ... 0.00 freq. 1491.06 E(vib) ... 0.00 freq. 1525.61 E(vib) ... 0.00 freq. 1752.30 E(vib) ... 0.00 freq. 2155.38 E(vib) ... 0.00 freq. 3022.65 E(vib) ... 0.00 freq. 3055.83 E(vib) ... 0.00 freq. 3058.91 E(vib) ... 0.00 freq. 3059.95 E(vib) ... 0.00 freq. 3061.53 E(vib) ... 0.00 freq. 3062.08 E(vib) ... 0.00 freq. 3063.33 E(vib) ... 0.00 freq. 3067.11 E(vib) ... 0.00 freq. 3069.91 E(vib) ... 0.00 freq. 3074.89 E(vib) ... 0.00 freq. 3081.07 E(vib) ... 0.00 freq. 3083.53 E(vib) ... 0.00 freq. 3087.18 E(vib) ... 0.00 freq. 3109.90 E(vib) ... 0.00 freq. 3122.49 E(vib) ... 0.00 freq. 3132.33 E(vib) ... 0.00 freq. 3137.66 E(vib) ... 0.00 freq. 3142.89 E(vib) ... 0.00 freq. 3143.72 E(vib) ... 0.00 freq. 3148.41 E(vib) ... 0.00 freq. 3151.44 E(vib) ... 0.00 freq. 3156.94 E(vib) ... 0.00 freq. 3157.23 E(vib) ... 0.00 freq. 3159.36 E(vib) ... 0.00 freq. 3162.84 E(vib) ... 0.00 freq. 3163.00 E(vib) ... 0.00 freq. 3167.30 E(vib) ... 0.00 freq. 3169.11 E(vib) ... 0.00 freq. 3177.72 E(vib) ... 0.00 freq. 3195.83 E(vib) ... 0.00 freq. 3196.04 E(vib) ... 0.00 freq. 3268.93 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -780.76864323 Eh Zero point energy ... 0.48773290 Eh 306.06 kcal/mol Thermal vibrational correction ... 0.01649179 Eh 10.35 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -780.26158601 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01932433 Eh 12.13 kcal/mol Non-thermal (ZPE) correction 0.48773290 Eh 306.06 kcal/mol ----------------------------------------------------------------------- Total correction 0.50705722 Eh 318.18 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -780.26158601 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -780.26064180 Eh Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.026983 0.006376 0.005853 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.02738309 Eh 17.18 kcal/mol Rotational entropy ... 0.01602971 Eh 10.06 kcal/mol Translational entropy ... 0.02029611 Eh 12.74 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.06370892 Eh 39.98 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12: non-linear molecules ----------------------------------- | sn= 1 | S(rot)= 0.01602971 Eh 10.06 kcal/mol| | sn= 2 | S(rot)= 0.01537526 Eh 9.65 kcal/mol| | sn= 3 | S(rot)= 0.01499243 Eh 9.41 kcal/mol| | sn= 4 | S(rot)= 0.01472080 Eh 9.24 kcal/mol| | sn= 5 | S(rot)= 0.01451011 Eh 9.11 kcal/mol| | sn= 6 | S(rot)= 0.01433797 Eh 9.00 kcal/mol| | sn= 7 | S(rot)= 0.01419242 Eh 8.91 kcal/mol| | sn= 8 | S(rot)= 0.01406635 Eh 8.83 kcal/mol| | sn= 9 | S(rot)= 0.01395514 Eh 8.76 kcal/mol| | sn=10 | S(rot)= 0.01385566 Eh 8.69 kcal/mol| | sn=11 | S(rot)= 0.01376567 Eh 8.64 kcal/mol| | sn=12 | S(rot)= 0.01368351 Eh 8.59 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.01017964 Eh 6.39 kcal/mol| | Cinfv | S(rot)= 0.01083410 Eh 6.80 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -780.26064180 Eh Total entropy correction ... -0.06370892 Eh -39.98 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -780.32435072 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.44429252 Eh 278.80 kcal/mol Maximum memory used throughout the entire PROP-calculation: 363.9 MB Actual Hessian File stored as 5_tsopt.001.hess ------------------------------------------------------------------------------ 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.768643231 Eh Current gradient norm .... 0.001903175 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Evaluating the initial hessian .... (read) (Reading Exact Hessian)... InHessName: 5_tsopt.hess The file <5_tsopt.hess> is opened as a .hess file done done Projecting the Hessian .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002698368 -0.001233864 0.001706719 0.002242898 0.003172854 Hessian has 2 negative eigenvalues Taking P-RFO step Fraction of internal coordinate 170 in mode 0: 0.000083292 0.000083292 > 0.000000000 for 0 Fraction of internal coordinate 170 in mode 1: 0.004429152 0.004429152 > 0.000083292 for 1 Fraction of internal coordinate 170 in mode 2: 0.002457133 Fraction of internal coordinate 170 in mode 3: 0.000845096 Fraction of internal coordinate 170 in mode 4: 0.001291385 Fraction of internal coordinate 170 in mode 5: 0.000405502 Fraction of internal coordinate 170 in mode 6: 0.001510078 Fraction of internal coordinate 170 in mode 7: 0.002552115 Fraction of internal coordinate 170 in mode 8: 0.006548051 Fraction of internal coordinate 170 in mode 9: 0.000554286 Fraction of internal coordinate 170 in mode 10: 0.003410243 Fraction of internal coordinate 170 in mode 11: 0.001615361 Fraction of internal coordinate 170 in mode 12: 0.003379408 Fraction of internal coordinate 170 in mode 13: 0.004498097 Fraction of internal coordinate 170 in mode 14: 0.015717528 Fraction of internal coordinate 170 in mode 15: 0.001341642 Fraction of internal coordinate 170 in mode 16: 0.007977249 Fraction of internal coordinate 170 in mode 17: 0.000594704 Fraction of internal coordinate 170 in mode 18: 0.003142461 Fraction of internal coordinate 170 in mode 19: 0.000096613 Fraction of internal coordinate 170 in mode 20: 0.002238201 Fraction of internal coordinate 170 in mode 21: 0.009989284 Fraction of internal coordinate 170 in mode 22: 0.004519203 Fraction of internal coordinate 170 in mode 23: 0.001909061 Fraction of internal coordinate 170 in mode 24: 0.001424912 Fraction of internal coordinate 170 in mode 25: 0.000473949 Fraction of internal coordinate 170 in mode 26: 0.000428949 Fraction of internal coordinate 170 in mode 27: 0.002786611 Fraction of internal coordinate 170 in mode 28: 0.005368287 Fraction of internal coordinate 170 in mode 29: 0.000464163 Fraction of internal coordinate 170 in mode 30: 0.014482923 Fraction of internal coordinate 170 in mode 31: 0.002796351 Fraction of internal coordinate 170 in mode 32: 0.004031271 Fraction of internal coordinate 170 in mode 33: 0.010358567 Fraction of internal coordinate 170 in mode 34: 0.001892141 Fraction of internal coordinate 170 in mode 35: 0.007726949 Fraction of internal coordinate 170 in mode 36: 0.001191044 Fraction of internal coordinate 170 in mode 37: 0.002199994 Fraction of internal coordinate 170 in mode 38: 0.001403480 Fraction of internal coordinate 170 in mode 39: 0.012956672 Fraction of internal coordinate 170 in mode 40: 0.002073049 Fraction of internal coordinate 170 in mode 41: 0.005566222 Fraction of internal coordinate 170 in mode 42: 0.007353287 Fraction of internal coordinate 170 in mode 43: 0.017630638 Fraction of internal coordinate 170 in mode 44: 0.007720553 Fraction of internal coordinate 170 in mode 45: 0.014279413 Fraction of internal coordinate 170 in mode 46: 0.013714671 Fraction of internal coordinate 170 in mode 47: 0.029427882 Fraction of internal coordinate 170 in mode 48: 0.067937820 Fraction of internal coordinate 170 in mode 49: 0.044709302 Fraction of internal coordinate 170 in mode 50: 0.064348014 Fraction of internal coordinate 170 in mode 51: 0.181019323 Fraction of internal coordinate 170 in mode 52: 0.200533854 Fraction of internal coordinate 170 in mode 53: 0.098107477 Fraction of internal coordinate 170 in mode 54: 0.071179427 Fraction of internal coordinate 170 in mode 55: 0.012834766 Fraction of internal coordinate 170 in mode 56: 0.063935175 Fraction of internal coordinate 170 in mode 57: 0.004491369 Fraction of internal coordinate 170 in mode 58: 0.001831799 Fraction of internal coordinate 170 in mode 59: 0.004572201 Fraction of internal coordinate 170 in mode 60: 0.000726302 Fraction of internal coordinate 170 in mode 61: 0.002410440 Fraction of internal coordinate 170 in mode 62: 0.000465628 Fraction of internal coordinate 170 in mode 63: 0.001472270 Fraction of internal coordinate 170 in mode 64: 0.001620849 Fraction of internal coordinate 170 in mode 65: 0.005232435 Fraction of internal coordinate 170 in mode 66: 0.001588976 Fraction of internal coordinate 170 in mode 67: 0.000512151 Fraction of internal coordinate 170 in mode 68: 0.002471718 Fraction of internal coordinate 170 in mode 69: 0.003360689 Fraction of internal coordinate 170 in mode 70: 0.003410234 Fraction of internal coordinate 170 in mode 71: 0.000595611 Fraction of internal coordinate 170 in mode 72: 0.000083878 Fraction of internal coordinate 170 in mode 73: 0.002524849 Fraction of internal coordinate 170 in mode 74: 0.002622312 Fraction of internal coordinate 170 in mode 75: 0.006804238 Fraction of internal coordinate 170 in mode 76: 0.000466705 Fraction of internal coordinate 170 in mode 77: 0.006790230 Fraction of internal coordinate 170 in mode 78: 0.000182165 Fraction of internal coordinate 170 in mode 79: 0.001303445 Fraction of internal coordinate 170 in mode 80: 0.005460613 Fraction of internal coordinate 170 in mode 81: 0.004135376 Fraction of internal coordinate 170 in mode 82: 0.008110502 Fraction of internal coordinate 170 in mode 83: 0.010832508 Fraction of internal coordinate 170 in mode 84: 0.005098601 Fraction of internal coordinate 170 in mode 85: 0.005955108 Fraction of internal coordinate 170 in mode 86: 0.000037401 Fraction of internal coordinate 170 in mode 87: 0.005477828 Fraction of internal coordinate 170 in mode 88: 0.006328212 Fraction of internal coordinate 170 in mode 89: 0.002227055 Fraction of internal coordinate 170 in mode 90: 0.002741638 Fraction of internal coordinate 170 in mode 91: 0.018330632 Fraction of internal coordinate 170 in mode 92: 0.000518361 Fraction of internal coordinate 170 in mode 93: 0.017047943 Fraction of internal coordinate 170 in mode 94: 0.038617805 Fraction of internal coordinate 170 in mode 95: 0.027267271 Fraction of internal coordinate 170 in mode 96: 0.023320529 Fraction of internal coordinate 170 in mode 97: 0.037126138 Fraction of internal coordinate 170 in mode 98: 0.004261291 Fraction of internal coordinate 170 in mode 99: 0.028994300 Fraction of internal coordinate 170 in mode 100: 0.069090901 Fraction of internal coordinate 170 in mode 101: 0.143373360 Fraction of internal coordinate 170 in mode 102: 0.075702341 Fraction of internal coordinate 170 in mode 103: 0.024587560 Fraction of internal coordinate 170 in mode 104: 0.007723036 Fraction of internal coordinate 170 in mode 105: 0.000360960 Fraction of internal coordinate 170 in mode 106: 0.007898509 Fraction of internal coordinate 170 in mode 107: 0.003244739 Fraction of internal coordinate 170 in mode 108: 0.026645759 Fraction of internal coordinate 170 in mode 109: 0.013179558 Fraction of internal coordinate 170 in mode 110: 0.001363879 Fraction of internal coordinate 170 in mode 111: 0.025634278 Fraction of internal coordinate 170 in mode 112: 0.009302144 Fraction of internal coordinate 170 in mode 113: 0.005495358 Fraction of internal coordinate 170 in mode 114: 0.014492486 Fraction of internal coordinate 170 in mode 115: 0.047538831 Fraction of internal coordinate 170 in mode 116: 0.129280847 Fraction of internal coordinate 170 in mode 117: 0.008045089 Fraction of internal coordinate 170 in mode 118: 0.033289740 Fraction of internal coordinate 170 in mode 119: 0.033914910 Fraction of internal coordinate 170 in mode 120: 0.006694410 Fraction of internal coordinate 170 in mode 121: 0.007643108 Fraction of internal coordinate 170 in mode 122: 0.007507577 Fraction of internal coordinate 170 in mode 123: 0.007430428 Fraction of internal coordinate 170 in mode 124: 0.020978015 Fraction of internal coordinate 170 in mode 125: 0.004472320 Fraction of internal coordinate 170 in mode 126: 0.011475489 Fraction of internal coordinate 170 in mode 127: 0.023453329 Fraction of internal coordinate 170 in mode 128: 0.005335963 Fraction of internal coordinate 170 in mode 129: 0.074444031 Fraction of internal coordinate 170 in mode 130: 0.016832501 Fraction of internal coordinate 170 in mode 131: 0.028388723 Fraction of internal coordinate 170 in mode 132: 0.007310455 Fraction of internal coordinate 170 in mode 133: 0.001429015 Fraction of internal coordinate 170 in mode 134: 0.012768481 Fraction of internal coordinate 170 in mode 135: 0.017018569 Fraction of internal coordinate 170 in mode 136: 0.022124986 Fraction of internal coordinate 170 in mode 137: 0.005158676 Fraction of internal coordinate 170 in mode 138: 0.005899320 Fraction of internal coordinate 170 in mode 139: 0.000169588 Fraction of internal coordinate 170 in mode 140: 0.000232979 Fraction of internal coordinate 170 in mode 141: 0.006349323 Fraction of internal coordinate 170 in mode 142: 0.001958475 Fraction of internal coordinate 170 in mode 143: 0.013331808 Fraction of internal coordinate 170 in mode 144: 0.000831485 Fraction of internal coordinate 170 in mode 145: 0.007498869 Fraction of internal coordinate 170 in mode 146: 0.006948121 Fraction of internal coordinate 170 in mode 147: 0.016557153 Fraction of internal coordinate 170 in mode 148: 0.007272828 Fraction of internal coordinate 170 in mode 149: 0.001237736 Fraction of internal coordinate 170 in mode 150: 0.000308269 Fraction of internal coordinate 170 in mode 151: 0.028164916 Fraction of internal coordinate 170 in mode 152: 0.000058535 Hessian mode following switched on. Following mode 1 Following mode 1 (highest occurence of internal coordinate 170) Searching for lambda that maximizes along mode: 1 TS mode is mode number 1 with eigenvalue -0.00123386 and components: 1. -0.00003783 2. 0.00017129 3. -0.00021400 4. -0.00092731 5. -0.00044005 6. 0.00031524 7. 0.02240150 8. -0.04466167 9. -0.02837618 10. -0.00040358 11. 0.00041161 12. -0.00099994 13. -0.01462389 14. -0.00569308 15. -0.00120184 16. 0.04446305 17. 0.03112934 18. -0.00247477 19. -0.00061832 20. 0.00165274 21. 0.00034065 22. -0.00073912 23. 0.00002758 24. 0.00000033 25. -0.00006698 26. -0.00014871 27. 0.00000585 28. 0.00003799 29. -0.00013680 30. 0.00049132 31. -0.00027335 32. -0.00089726 33. -0.00099601 34. -0.00124166 35. 0.00052082 36. 0.00386217 37. 0.00350481 38. -0.00020427 39. -0.00034277 40. 0.00101830 41. -0.00004024 42. 0.00076124 43. 0.00012701 44. 0.00037841 45. 0.00133013 46. 0.00063505 47. 0.00037872 48. -0.38965526 49. 0.37503811 50. -0.00521567 51. -0.00099643 52. 0.00082549 53. 0.00003645 54. -0.00104376 55. 0.00022689 56. -0.00029787 57. -0.00019330 58. -0.00013291 59. 0.00032252 60. -0.00000317 61. -0.00021462 62. 0.00021677 63. -0.00140100 64. 0.00101017 65. -0.00127195 66. 0.00078756 67. 0.00065457 68. 0.00019374 69. 0.00057140 70. 0.00001091 71. -0.00090288 72. -0.00077779 73. 0.00055680 74. 0.00052566 75. -0.00148192 76. 0.00037479 77. -0.00085046 78. 0.00122671 79. 0.00031304 80. 0.00052804 81. 0.00224565 82. -0.00263448 83. 0.00033869 84. -0.00021010 85. -0.00155641 86. 0.00204362 87. 0.01141500 88. -0.00418098 89. 0.01908737 90. -0.05428072 91. 0.02845075 92. -0.00394623 93. 0.00837798 94. -0.02419766 95. 0.00696214 96. 0.01134100 97. 0.00086176 98. -0.00291928 99. 0.02451480 100. -0.24232517 101. -0.04156754 102. 0.09482152 103. 0.00804203 104. -0.00614613 105. 0.01675925 106. 0.01146395 107. -0.01492285 108. -0.00165768 109. 0.00780255 110. -0.02312931 111. 0.00132020 112. 0.00727046 113. 0.00044828 114. -0.00343000 115. -0.00214693 116. -0.00358193 117. -0.00476877 118. 0.00037274 119. 0.00447883 120. -0.00302330 121. 0.00251787 122. 0.00080982 123. -0.00486298 124. 0.00001414 125. -0.01162620 126. 0.03315622 127. -0.01401006 128. -0.00007958 129. -0.00846625 130. 0.00186035 131. 0.01310991 132. -0.00304478 133. -0.00450291 134. 0.00109640 135. -0.00094366 136. -0.00156757 137. 0.00950684 138. -0.00440832 139. 0.00418223 140. -0.00683668 141. 0.03345292 142. -0.01001535 143. -0.08124138 144. 0.23789602 145. 0.01156683 146. -0.01665971 147. 0.00974457 148. -0.00727994 149. -0.01620652 150. -0.00334652 151. -0.00253464 152. 0.02266915 153. -0.00047615 154. -0.00352251 155. 0.00456883 156. -0.00369667 157. -0.00116535 158. 0.00433709 159. -0.00186691 160. 0.00102608 161. 0.00290569 162. -0.00311148 163. 0.00248703 164. -0.00144180 165. -0.00239379 166. -0.00438165 167. 0.00049681 168. 0.00158157 169. -0.00041930 170. 0.00453287 171. 0.00442915 172. 0.00083359 173. -0.00028188 174. 0.00007510 175. 0.00047660 176. 0.00330087 177. 0.00390115 178. 0.00195021 179. 0.00425044 180. 0.00295157 181. 0.00549925 182. 0.00483298 183. 0.00348429 184. 0.00304765 185. 0.00439635 186. 0.00415056 187. 0.00941540 188. 0.00965842 189. 0.00886847 190. 0.00806382 191. 0.01100999 192. 0.01046307 193. -0.00330994 194. -0.00332280 195. -0.00195268 196. -0.00343749 197. -0.00196554 198. -0.00208023 199. 0.04475824 200. -0.00542817 201. -0.00849025 202. -0.00829616 203. 0.04782032 204. 0.04495233 205. 0.05992101 206. 0.05800166 207. 0.06632990 208. 0.07724101 209. 0.04900990 210. 0.07532166 211. 0.11901892 212. 0.09440113 213. -0.05897615 214. -0.08613677 215. -0.11075456 216. 0.14617954 217. 0.10951537 218. -0.19526763 219. 0.01258947 220. 0.11362985 221. -0.19115315 222. 0.01670395 223. 0.04750454 224. 0.06018807 225. 0.04518292 226. 0.05156279 227. 0.06424632 228. 0.04112467 229. 0.02019107 230. 0.01525299 231. 0.01640933 232. 0.01710281 233. 0.02088455 234. 0.01594647 235. -0.00509929 236. -0.00929362 237. -0.00897893 238. -0.00804867 239. -0.01224300 240. -0.01192830 241. -0.00414465 242. -0.00929784 243. -0.00336962 244. -0.01081886 245. -0.01597205 246. -0.01004383 247. -0.00517499 248. 0.02843749 249. 0.02536635 250. 0.00245118 251. 0.03606366 252. 0.03299252 253. 0.09416495 254. 0.08086119 255. -0.11715716 256. -0.13046092 257. -0.14255409 258. -0.18871090 259. 0.01903728 260. -0.19158734 261. 0.06876803 262. 0.03103435 263. 0.23878253 264. 0.02815791 265. -0.16337749 266. -0.07811189 267. 0.13119844 268. -0.17171290 269. -0.08644730 270. 0.12286303 271. -0.03674005 272. -0.03597442 273. -0.01356368 274. -0.03880673 275. -0.03804110 276. -0.01563036 277. -0.02319413 278. -0.01742780 279. -0.02009103 280. -0.02463214 281. -0.01886581 282. -0.02152903 283. -0.04048888 284. 0.01755694 285. 0.01740313 286. -0.04121419 287. 0.01683162 288. 0.01667782 289. -0.00909333 290. -0.01470200 291. -0.01303017 292. 0.00019078 293. 0.00095448 294. 0.00240165 295. -0.00480702 296. -0.00404333 297. -0.01692187 298. -0.00259616 299. -0.01298503 300. -0.01859370 301. -0.02556134 302. -0.06475221 303. 0.04138769 304. 0.08392148 Lambda that maximizes along the TS mode: 0.00005753 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00150567 step = -0.05119270 In cycle 2: lambdaN = -0.00296177 step = 0.00145610 In cycle 3: lambdaN = -0.00327332 step = 0.00031155 In cycle 4: lambdaN = -0.00352440 step = 0.00025108 In cycle 5: lambdaN = -0.00355453 step = 0.00003013 In cycle 6: lambdaN = -0.00355475 step = 0.00000022 In cycle 7: lambdaN = -0.00355475 step = 0.00000000 Lambda that minimizes along all other modes: -0.00355475 Calculated stepsize too large ( 0.7833 > 0.3000). Scaled with 0.3830. The final length of the internal step .... 0.3000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0172061800 Transforming coordinates: Iter 0: RMS(Cart)= 0.0853610341 RMS(Int)= 0.3602379696 Iter 5: RMS(Cart)= 0.0000002169 RMS(Int)= 0.0000001181 done Storing new coordinates .... done .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- RMS gradient 0.0006445367 0.0001000000 NO MAX gradient 0.0029990756 0.0003000000 NO RMS step 0.0172061800 0.0020000000 NO MAX step 0.0924043108 0.0040000000 NO ........................................................ Max(Bonds) 0.0230 Max(Angles) 1.53 Max(Dihed) 5.29 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3308 -0.000658 0.0002 1.3310 2. B(C 2,C 1) 1.5237 0.000335 -0.0005 1.5232 3. B(C 3,C 2) 1.5369 -0.000329 0.0007 1.5377 4. B(C 4,C 2) 1.5455 0.000349 -0.0015 1.5440 5. B(C 5,C 4) 1.5339 0.001426 -0.0013 1.5326 6. B(C 6,C 5) 1.5407 0.001090 0.0004 1.5411 7. B(C 7,C 6) 1.5522 -0.000703 0.0002 1.5524 8. B(C 8,C 6) 1.5284 0.000606 -0.0025 1.5258 9. B(C 9,C 8) 1.5123 0.000354 -0.0022 1.5101 10. B(C 10,C 9) 1.5220 0.000586 -0.0005 1.5215 11. B(C 11,C 10) 1.5178 0.000329 -0.0005 1.5173 12. B(C 12,C 11) 1.5386 -0.000281 0.0002 1.5388 13. B(C 13,C 12) 1.5464 0.000048 -0.0018 1.5446 14. B(C 14,C 12) 1.5339 -0.000355 0.0007 1.5346 15. B(C 15,C 8) 1.4205 0.000312 0.0001 1.4206 16. B(C 15,C 12) 1.5327 -0.001207 0.0039 1.5367 17. B(C 16,C 15) 1.5209 -0.000376 0.0017 1.5226 18. B(C 17,C 16) 1.5210 -0.001292 0.0006 1.5216 19. B(C 18,C 17) 1.5217 -0.001155 0.0002 1.5219 20. B(C 18,C 6) 1.5476 0.000087 0.0004 1.5480 21. B(C 19,C 18) 1.5266 -0.001004 0.0003 1.5269 22. B(C 19,C 2) 1.5394 -0.001853 0.0002 1.5396 23. B(H 20,C 0) 1.0941 -0.000115 0.0000 1.0941 24. B(H 21,C 0) 1.0912 0.000062 -0.0001 1.0911 25. B(H 22,C 1) 1.0965 0.000287 -0.0002 1.0963 26. B(H 23,C 3) 1.0995 0.000123 0.0000 1.0995 27. B(H 24,C 3) 1.1008 -0.000024 -0.0000 1.1008 28. B(H 25,C 3) 1.0989 0.000045 -0.0000 1.0989 29. B(H 26,C 4) 1.1002 0.000069 -0.0001 1.1001 30. B(H 27,C 4) 1.1011 0.000042 0.0001 1.1012 31. B(H 28,C 5) 1.1001 0.000035 -0.0002 1.0999 32. B(H 29,C 5) 1.1037 0.000049 0.0000 1.1037 33. B(H 30,C 7) 1.0988 0.000146 0.0000 1.0989 34. B(H 31,C 7) 1.0995 0.000057 -0.0002 1.0993 35. B(H 32,C 7) 1.0957 -0.000165 0.0004 1.0962 36. B(H 33,C 9) 1.1023 -0.000081 0.0008 1.1031 37. B(H 34,C 9) 1.0992 -0.000020 -0.0004 1.0988 38. B(H 35,C 10) 1.1033 -0.000157 0.0001 1.1034 39. B(H 36,C 10) 1.0974 0.000067 -0.0000 1.0974 40. B(H 37,C 11) 1.1033 0.000187 -0.0001 1.1032 41. B(H 38,C 11) 1.0991 -0.000020 0.0000 1.0991 42. B(H 39,C 13) 1.0966 0.000187 0.0001 1.0968 43. B(H 40,C 13) 1.1015 0.000259 -0.0002 1.1013 44. B(H 41,C 13) 1.0988 -0.000192 0.0001 1.0988 45. B(H 42,C 14) 1.0993 0.000012 -0.0000 1.0993 46. B(H 43,C 14) 1.1004 -0.000058 0.0002 1.1006 47. B(H 44,C 14) 1.0989 0.000150 -0.0001 1.0989 48. B(H 45,C 15) 1.3232 0.000273 -0.0230 1.3002 0.39 49. B(H 45,C 8) 1.3163 -0.000223 0.0208 1.3372 0.38 50. B(H 46,C 16) 1.1035 0.000160 -0.0004 1.1031 51. B(H 47,C 16) 1.0940 -0.000210 0.0004 1.0944 52. B(H 48,C 17) 1.1011 -0.000100 -0.0002 1.1009 53. B(H 49,C 17) 1.0987 -0.000052 0.0000 1.0987 54. B(H 50,C 18) 1.1069 0.000050 0.0002 1.1071 55. B(H 51,C 19) 1.1026 0.000080 0.0002 1.1028 56. B(H 52,C 19) 1.1022 0.000047 0.0000 1.1022 57. A(H 20,C 0,H 21) 116.82 0.000141 -0.04 116.78 58. A(C 1,C 0,H 21) 120.96 -0.000410 0.10 121.06 59. A(C 1,C 0,H 20) 122.21 0.000269 -0.05 122.16 60. A(C 2,C 1,H 22) 116.14 -0.001080 0.07 116.21 61. A(C 0,C 1,C 2) 125.44 0.001818 -0.20 125.24 62. A(C 0,C 1,H 22) 118.42 -0.000738 0.12 118.54 63. A(C 4,C 2,C 19) 109.25 -0.000384 -0.22 109.02 64. A(C 3,C 2,C 4) 110.37 -0.000094 0.05 110.42 65. A(C 1,C 2,C 4) 109.88 0.001079 0.17 110.05 66. A(C 1,C 2,C 3) 109.15 0.000081 -0.31 108.84 67. A(C 3,C 2,C 19) 110.26 0.000487 0.17 110.42 68. A(C 1,C 2,C 19) 107.90 -0.001182 0.15 108.05 69. A(H 24,C 3,H 25) 107.70 0.000130 0.10 107.80 70. A(H 23,C 3,H 25) 107.58 -0.000085 -0.01 107.57 71. A(H 23,C 3,H 24) 108.06 0.000035 -0.07 108.00 72. A(C 2,C 3,H 23) 110.37 -0.000223 0.03 110.40 73. A(C 2,C 3,H 25) 110.29 -0.000054 -0.15 110.14 74. A(C 2,C 3,H 24) 112.66 0.000195 0.10 112.75 75. A(C 5,C 4,H 26) 108.97 0.000422 -0.20 108.76 76. A(C 2,C 4,H 27) 109.03 -0.000059 -0.04 108.99 77. A(C 2,C 4,C 5) 114.30 0.000513 -0.16 114.14 78. A(C 2,C 4,H 26) 109.20 -0.000403 0.18 109.38 79. A(C 5,C 4,H 27) 109.34 -0.000304 0.13 109.47 80. A(H 26,C 4,H 27) 105.66 -0.000228 0.11 105.76 81. A(C 6,C 5,H 28) 110.55 0.000247 -0.09 110.46 82. A(C 4,C 5,C 6) 111.54 -0.001048 0.23 111.77 83. A(C 4,C 5,H 28) 108.33 -0.000059 -0.00 108.32 84. A(C 4,C 5,H 29) 110.21 0.000522 -0.10 110.11 85. A(C 6,C 5,H 29) 109.20 0.000542 -0.06 109.14 86. A(H 28,C 5,H 29) 106.91 -0.000166 0.01 106.92 87. A(C 5,C 6,C 18) 107.92 -0.000507 0.20 108.12 88. A(C 7,C 6,C 18) 112.27 0.000681 -0.00 112.27 89. A(C 8,C 6,C 18) 111.72 -0.000235 -0.20 111.53 90. A(C 7,C 6,C 8) 101.06 -0.002016 0.36 101.42 91. A(C 5,C 6,C 8) 114.00 0.002471 -0.37 113.62 92. A(C 5,C 6,C 7) 109.84 -0.000390 0.01 109.85 93. A(H 30,C 7,H 32) 107.19 -0.000027 0.09 107.28 94. A(C 6,C 7,H 32) 110.51 0.000234 -0.23 110.28 95. A(H 30,C 7,H 31) 108.08 0.000127 0.03 108.12 96. A(C 6,C 7,H 31) 112.30 -0.000153 0.11 112.41 97. A(C 6,C 7,H 30) 110.74 -0.000447 0.02 110.76 98. A(H 31,C 7,H 32) 107.82 0.000287 -0.02 107.81 99. A(C 6,C 8,C 15) 120.49 -0.000606 0.28 120.77 100. A(C 15,C 8,H 45) 57.68 0.000088 -1.53 56.15 101. A(C 9,C 8,H 45) 102.22 -0.000413 0.26 102.48 102. A(C 6,C 8,H 45) 115.94 0.000653 -0.58 115.36 103. A(C 6,C 8,C 9) 118.47 0.000942 -0.03 118.44 104. A(C 9,C 8,C 15) 120.52 -0.000473 0.03 120.54 105. A(C 8,C 9,C 10) 113.54 0.000307 0.15 113.69 106. A(C 10,C 9,H 34) 111.54 -0.000124 -0.08 111.46 107. A(H 33,C 9,H 34) 105.87 0.000422 -0.09 105.78 108. A(C 8,C 9,H 34) 108.08 0.000199 0.10 108.18 109. A(C 10,C 9,H 33) 110.57 -0.000717 0.21 110.77 110. A(C 8,C 9,H 33) 106.85 -0.000061 -0.32 106.53 111. A(C 9,C 10,C 11) 108.83 -0.000952 0.21 109.04 112. A(C 11,C 10,H 36) 111.18 -0.000262 0.02 111.20 113. A(H 35,C 10,H 36) 106.31 0.000233 -0.04 106.27 114. A(C 9,C 10,H 36) 109.50 0.000001 -0.00 109.49 115. A(C 11,C 10,H 35) 110.66 0.000029 0.02 110.69 116. A(C 9,C 10,H 35) 110.35 0.001002 -0.23 110.12 117. A(C 10,C 11,C 12) 112.52 0.000018 0.12 112.64 118. A(H 37,C 11,H 38) 106.50 -0.000340 0.03 106.54 119. A(C 12,C 11,H 38) 108.43 0.000101 -0.06 108.37 120. A(C 10,C 11,H 38) 111.84 0.000378 -0.16 111.68 121. A(C 12,C 11,H 37) 108.91 0.000261 0.00 108.91 122. A(C 10,C 11,H 37) 108.43 -0.000438 0.06 108.50 123. A(C 11,C 12,C 14) 111.47 -0.000416 -0.13 111.34 124. A(C 11,C 12,C 13) 107.27 0.000670 -0.03 107.25 125. A(C 14,C 12,C 15) 110.87 0.001654 -0.51 110.36 126. A(C 13,C 12,C 15) 105.69 -0.002000 0.89 106.58 127. A(C 11,C 12,C 15) 111.55 -0.000125 -0.01 111.53 128. A(C 13,C 12,C 14) 109.75 0.000107 -0.14 109.61 129. A(H 39,C 13,H 41) 107.45 -0.000228 -0.07 107.38 130. A(H 40,C 13,H 41) 107.52 0.000097 0.02 107.54 131. A(C 12,C 13,H 41) 107.96 0.000625 0.01 107.97 132. A(H 39,C 13,H 40) 108.88 -0.000056 0.07 108.95 133. A(C 12,C 13,H 40) 111.66 -0.000251 0.03 111.69 134. A(C 12,C 13,H 39) 113.12 -0.000168 -0.06 113.06 135. A(H 43,C 14,H 44) 107.86 -0.000212 -0.00 107.86 136. A(H 42,C 14,H 44) 107.57 0.000263 -0.03 107.54 137. A(C 12,C 14,H 44) 109.08 -0.000332 0.10 109.18 138. A(H 42,C 14,H 43) 108.48 0.000007 -0.02 108.46 139. A(C 12,C 14,H 43) 111.79 -0.000016 0.04 111.84 140. A(C 12,C 14,H 42) 111.89 0.000285 -0.09 111.79 141. A(C 16,C 15,H 45) 103.14 0.000451 0.49 103.62 142. A(C 12,C 15,C 16) 117.07 -0.001015 -0.20 116.87 143. A(C 12,C 15,H 45) 113.29 0.000739 -1.51 111.79 144. A(C 8,C 15,H 45) 57.21 -0.000223 1.45 58.66 145. A(C 8,C 15,C 16) 120.63 0.000736 0.17 120.79 146. A(C 8,C 15,C 12) 122.14 0.000236 0.01 122.15 147. A(H 46,C 16,H 47) 105.05 -0.000557 0.14 105.19 148. A(C 15,C 16,C 17) 114.06 -0.000700 0.40 114.47 149. A(C 17,C 16,H 47) 111.68 0.000159 -0.20 111.48 150. A(C 15,C 16,H 47) 108.75 0.000212 -0.22 108.53 151. A(C 17,C 16,H 46) 109.79 0.000939 -0.11 109.67 152. A(C 15,C 16,H 46) 107.02 -0.000053 -0.03 107.00 153. A(C 16,C 17,C 18) 110.39 0.000927 -0.04 110.34 154. A(C 18,C 17,H 49) 110.14 0.000073 0.01 110.15 155. A(C 16,C 17,H 49) 109.24 0.000206 -0.10 109.14 156. A(C 18,C 17,H 48) 110.23 -0.000225 -0.07 110.16 157. A(H 48,C 17,H 49) 106.42 -0.000081 -0.00 106.41 158. A(C 16,C 17,H 48) 110.36 -0.000940 0.20 110.56 159. A(C 6,C 18,C 17) 111.67 0.000779 -0.29 111.39 160. A(C 19,C 18,H 50) 107.67 0.000169 -0.16 107.50 161. A(C 17,C 18,H 50) 107.50 0.000603 -0.01 107.49 162. A(C 6,C 18,H 50) 106.20 0.000090 -0.04 106.16 163. A(C 17,C 18,C 19) 111.86 -0.001837 0.29 112.15 164. A(C 6,C 18,C 19) 111.61 0.000300 0.19 111.80 165. A(H 51,C 19,H 52) 105.70 -0.000070 0.03 105.73 166. A(C 18,C 19,H 52) 108.66 -0.000016 -0.09 108.57 167. A(C 2,C 19,H 52) 109.01 -0.000006 0.04 109.04 168. A(C 18,C 19,H 51) 109.14 -0.000833 0.21 109.35 169. A(C 2,C 19,H 51) 109.50 -0.000238 -0.06 109.43 170. A(C 2,C 19,C 18) 114.47 0.001081 -0.12 114.36 171. A(C 8,H 45,C 15) 65.12 0.000135 0.07 65.19 172. D(H 22,C 1,C 0,H 20) -179.43 0.000142 -0.08 -179.51 173. D(C 2,C 1,C 0,H 21) -179.98 -0.000022 -0.51 -180.49 174. D(H 22,C 1,C 0,H 21) 0.23 0.000015 0.03 0.26 175. D(C 2,C 1,C 0,H 20) 0.36 0.000105 -0.62 -0.26 176. D(C 3,C 2,C 1,C 0) -62.14 -0.000048 -4.73 -66.87 177. D(C 4,C 2,C 1,H 22) -121.18 0.000525 -5.29 -126.48 178. D(C 19,C 2,C 1,C 0) 178.04 0.000011 -4.84 173.19 179. D(C 4,C 2,C 1,C 0) 59.02 0.000560 -4.76 54.26 180. D(C 3,C 2,C 1,H 22) 117.66 -0.000083 -5.27 112.39 181. D(H 24,C 3,C 2,C 19) -60.77 -0.000267 0.16 -60.61 182. D(H 24,C 3,C 2,C 4) 60.02 -0.000491 0.02 60.04 183. D(H 23,C 3,C 2,C 4) -179.09 -0.000471 0.02 -179.07 184. D(H 23,C 3,C 2,C 1) -58.23 0.000857 0.06 -58.17 185. D(H 24,C 3,C 2,C 1) -179.12 0.000837 0.06 -179.06 186. D(H 23,C 3,C 2,C 19) 60.12 -0.000247 0.16 60.28 187. D(H 26,C 4,C 2,C 19) 171.73 0.000204 0.72 172.45 188. D(C 5,C 4,C 2,C 1) 167.59 -0.001429 1.11 168.70 189. D(H 26,C 4,C 2,C 3) 50.34 -0.000092 0.62 50.97 190. D(H 26,C 4,C 2,C 1) -70.08 -0.000826 0.87 -69.21 191. D(C 5,C 4,C 2,C 19) 49.40 -0.000399 0.96 50.36 192. D(C 5,C 4,C 2,C 3) -71.99 -0.000695 0.86 -71.13 193. D(H 28,C 5,C 4,H 27) -55.27 0.000132 -0.29 -55.57 194. D(H 28,C 5,C 4,H 26) 59.76 -0.000073 -0.21 59.55 195. D(C 6,C 5,C 4,H 27) 66.61 -0.000266 -0.26 66.36 196. D(H 28,C 5,C 4,C 2) -177.79 0.000078 -0.23 -178.02 197. D(C 6,C 5,C 4,H 26) -178.36 -0.000470 -0.17 -178.53 198. D(C 6,C 5,C 4,C 2) -55.90 -0.000319 -0.20 -56.10 199. D(C 8,C 6,C 5,C 4) -177.50 0.001292 -1.15 -178.65 200. D(C 7,C 6,C 5,H 29) 173.01 -0.000363 -0.89 172.13 201. D(C 7,C 6,C 5,C 4) -64.93 -0.000025 -0.91 -65.84 202. D(C 7,C 6,C 5,H 28) 55.66 -0.000633 -0.81 54.85 203. D(C 8,C 6,C 5,H 29) 60.44 0.000953 -1.13 59.32 204. D(C 8,C 6,C 5,H 28) -56.91 0.000684 -1.05 -57.96 205. D(H 31,C 7,C 6,C 8) -49.60 0.000994 0.29 -49.30 206. D(H 31,C 7,C 6,C 5) -170.33 -0.000599 0.53 -169.81 207. D(H 30,C 7,C 6,C 18) -169.48 -0.000396 0.40 -169.08 208. D(H 30,C 7,C 6,C 8) 71.34 0.000737 0.42 71.76 209. D(H 31,C 7,C 6,C 18) 69.58 -0.000138 0.27 69.86 210. D(H 30,C 7,C 6,C 5) -49.39 -0.000856 0.65 -48.74 211. D(C 15,C 8,C 6,C 7) 91.32 -0.000069 0.82 92.13 212. D(C 15,C 8,C 6,C 5) -150.94 -0.000627 0.88 -150.06 213. D(C 9,C 8,C 6,C 18) 160.05 0.001485 -1.48 158.57 214. D(C 9,C 8,C 6,C 7) -80.38 0.001027 -1.36 -81.74 215. D(C 9,C 8,C 6,C 5) 37.36 0.000468 -1.30 36.06 216. D(C 15,C 8,C 6,C 18) -28.25 0.000389 0.70 -27.55 217. D(H 33,C 9,C 8,H 45) -170.54 0.000049 1.74 -168.79 218. D(H 33,C 9,C 8,C 15) -111.03 -0.000033 0.11 -110.92 219. D(H 33,C 9,C 8,C 6) 60.67 -0.001141 2.31 62.97 220. D(C 10,C 9,C 8,H 45) -48.37 -0.000703 1.87 -46.50 221. D(C 10,C 9,C 8,C 15) 11.14 -0.000785 0.24 11.37 222. D(C 10,C 9,C 8,C 6) -177.17 -0.001893 2.44 -174.73 223. D(H 35,C 10,C 9,H 33) -166.93 -0.000038 0.03 -166.89 224. D(H 35,C 10,C 9,C 8) 72.99 0.000346 0.20 73.19 225. D(C 11,C 10,C 9,H 34) -171.02 -0.000101 -0.02 -171.03 226. D(C 11,C 10,C 9,H 33) 71.46 -0.000090 0.01 71.47 227. D(C 11,C 10,C 9,C 8) -48.62 0.000294 0.18 -48.44 228. D(H 35,C 10,C 9,H 34) -49.40 -0.000050 0.00 -49.40 229. D(H 37,C 11,C 10,H 35) -176.97 0.000177 -0.43 -177.41 230. D(H 37,C 11,C 10,C 9) -55.55 0.000819 -0.56 -56.12 231. D(H 37,C 11,C 10,H 36) 65.13 0.000034 -0.42 64.71 232. D(C 12,C 11,C 10,H 36) -174.35 0.000075 -0.30 -174.65 233. D(C 12,C 11,C 10,H 35) -56.45 0.000218 -0.32 -56.76 234. D(C 12,C 11,C 10,C 9) 64.97 0.000860 -0.45 64.53 235. D(C 14,C 12,C 11,H 38) -40.46 -0.000181 -0.40 -40.86 236. D(C 14,C 12,C 11,H 37) -155.97 0.000028 -0.40 -156.37 237. D(C 14,C 12,C 11,C 10) 83.78 0.000390 -0.56 83.22 238. D(C 13,C 12,C 11,H 38) 79.71 0.000132 -0.66 79.05 239. D(C 13,C 12,C 11,H 37) -35.80 0.000341 -0.67 -36.47 240. D(C 13,C 12,C 11,C 10) -156.05 0.000702 -0.82 -156.88 241. D(H 40,C 13,C 12,C 15) -48.37 0.000604 0.17 -48.20 242. D(H 40,C 13,C 12,C 14) -167.98 -0.000268 0.34 -167.64 243. D(H 40,C 13,C 12,C 11) 70.76 -0.000235 0.60 71.36 244. D(H 39,C 13,C 12,C 15) 74.87 0.000210 0.24 75.11 245. D(H 39,C 13,C 12,C 14) -44.74 -0.000662 0.41 -44.33 246. D(H 39,C 13,C 12,C 11) -166.00 -0.000629 0.67 -165.33 247. D(H 43,C 14,C 12,C 15) 66.04 0.000614 -0.09 65.94 248. D(H 43,C 14,C 12,C 13) -177.58 -0.000790 0.61 -176.97 249. D(H 43,C 14,C 12,C 11) -58.88 -0.000148 0.40 -58.47 250. D(H 42,C 14,C 12,C 15) -55.87 0.000411 -0.02 -55.90 251. D(H 42,C 14,C 12,C 13) 60.52 -0.000993 0.67 61.19 252. D(H 42,C 14,C 12,C 11) 179.22 -0.000351 0.47 179.68 253. D(C 16,C 15,C 12,C 14) 61.46 0.000099 1.11 62.57 254. D(C 16,C 15,C 12,C 13) -57.41 0.000273 1.02 -56.38 255. D(C 8,C 15,C 12,C 14) -123.19 -0.000476 0.86 -122.33 256. D(C 8,C 15,C 12,C 13) 117.94 -0.000301 0.77 118.72 257. D(C 8,C 15,C 12,C 11) 1.68 0.000124 0.30 1.98 258. D(C 16,C 15,C 8,H 45) -86.14 0.000038 -1.47 -87.61 259. D(C 16,C 15,C 8,C 9) -171.43 0.000215 -0.82 -172.25 260. D(C 16,C 15,C 8,C 6) 17.05 0.001216 -3.04 14.01 261. D(C 16,C 15,C 12,C 11) -173.67 0.000698 0.55 -173.12 262. D(C 12,C 15,C 8,H 45) 98.67 0.000713 -1.19 97.48 263. D(C 12,C 15,C 8,C 9) 13.39 0.000890 -0.54 12.84 264. D(C 12,C 15,C 8,C 6) -158.14 0.001891 -2.77 -160.91 265. D(H 46,C 16,C 15,H 45) 35.66 -0.000334 1.56 37.22 266. D(H 46,C 16,C 15,C 12) -89.46 -0.000992 3.26 -86.20 267. D(H 46,C 16,C 15,C 8) 95.12 -0.000403 3.51 98.63 268. D(C 17,C 16,C 15,H 45) -85.97 -0.001041 1.47 -84.50 269. D(C 17,C 16,C 15,C 12) 148.91 -0.001699 3.16 152.07 270. D(C 17,C 16,C 15,C 8) -26.52 -0.001110 3.42 -23.10 271. D(H 48,C 17,C 16,H 47) 49.32 0.000124 -1.67 47.65 272. D(H 48,C 17,C 16,H 46) 165.42 0.000116 -1.69 163.74 273. D(H 48,C 17,C 16,C 15) -74.48 0.000257 -1.53 -76.01 274. D(C 18,C 17,C 16,H 47) 171.41 -0.000168 -1.65 169.77 275. D(C 18,C 17,C 16,H 46) -72.48 -0.000177 -1.66 -74.15 276. D(C 18,C 17,C 16,C 15) 47.61 -0.000036 -1.51 46.10 277. D(C 19,C 18,C 17,H 49) 52.67 0.000259 -0.74 51.93 278. D(C 19,C 18,C 17,H 48) -64.46 0.000450 -0.70 -65.16 279. D(C 19,C 18,C 17,C 16) 173.37 0.001164 -0.88 172.49 280. D(C 6,C 18,C 17,H 49) 178.57 -0.000167 -0.49 178.08 281. D(C 6,C 18,C 17,H 48) 61.45 0.000023 -0.46 60.99 282. D(C 6,C 18,C 17,C 16) -60.72 0.000737 -0.63 -61.36 283. D(C 19,C 18,C 6,C 8) 176.04 -0.002999 1.41 177.45 284. D(C 19,C 18,C 6,C 7) 63.32 -0.000772 1.08 64.39 285. D(C 19,C 18,C 6,C 5) -57.87 -0.000370 0.94 -56.94 286. D(C 17,C 18,C 6,C 8) 49.99 -0.001399 1.10 51.10 287. D(C 17,C 18,C 6,C 7) -62.73 0.000829 0.77 -61.95 288. D(C 17,C 18,C 6,C 5) 176.08 0.001231 0.63 176.72 289. D(C 2,C 19,C 18,H 50) -60.12 -0.000308 -0.02 -60.14 290. D(C 2,C 19,C 18,C 17) -178.01 -0.000097 -0.07 -178.09 291. D(C 2,C 19,C 18,C 6) 56.05 0.000066 -0.06 55.99 292. D(H 51,C 19,C 2,C 4) 73.35 0.000292 -0.71 72.63 293. D(H 51,C 19,C 2,C 3) -165.19 0.000236 -0.69 -165.88 294. D(H 51,C 19,C 2,C 1) -46.07 -0.000098 -0.88 -46.95 295. D(C 18,C 19,C 2,C 4) -49.56 0.000795 -0.85 -50.42 296. D(C 18,C 19,C 2,C 3) 71.90 0.000739 -0.83 71.07 297. D(H 51,C 19,C 18,C 6) -67.05 0.000251 -0.06 -67.11 298. D(C 18,C 19,C 2,C 1) -168.98 0.000405 -1.02 -170.00 299. D(H 51,C 19,C 18,H 50) 176.78 -0.000123 -0.02 176.76 300. D(H 51,C 19,C 18,C 17) 58.89 0.000088 -0.07 58.82 301. D(C 8,H 45,C 15,C 16) 118.16 0.000622 -0.21 117.95 302. D(C 8,H 45,C 15,C 12) -114.31 0.000135 -1.05 -115.36 303. D(C 15,H 45,C 8,C 9) 118.54 -0.000321 0.02 118.56 304. D(C 15,H 45,C 8,C 6) -111.09 0.001032 -0.20 -111.29 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.001 s ( 0.359 %) Internal coordinates : 0.000 s ( 0.015 %) B/P matrices and projection : 0.012 s ( 3.932 %) Hessian update/contruction : 0.271 s (92.264 %) Making the step : 0.007 s ( 2.541 %) Converting the step to Cartesian: 0.001 s ( 0.284 %) Storing new data : 0.000 s ( 0.019 %) Checking convergence : 0.000 s ( 0.013 %) Final printing : 0.002 s ( 0.572 %) Total time : 0.294 s Time for energy+gradient : 81.503 s Time for complete geometry iter : 1103.041 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.652077 -0.242701 -1.378070 C 4.461588 -0.827388 -1.489050 C 3.304376 -0.657206 -0.513333 C 3.692297 -1.291915 0.832457 C 2.983155 0.841823 -0.329449 C 1.670171 1.114947 0.412359 C 0.472168 0.432950 -0.276538 C 0.235236 1.068603 -1.672877 C -0.863459 0.704260 0.409550 C -1.095225 2.066160 1.019367 C -2.406337 2.179005 1.783057 C -3.528792 1.627118 0.923992 C -3.375345 0.121730 0.644505 C -4.167170 -0.187691 -0.645121 C -3.927605 -0.720370 1.802480 C -1.912250 -0.252893 0.361290 C -1.642370 -1.682004 -0.089364 C -0.407557 -1.843955 -0.963561 C 0.767429 -1.084066 -0.365104 C 2.072495 -1.365282 -1.106107 H 5.895372 0.430612 -0.550686 H 6.437015 -0.419618 -2.115044 H 4.284450 -1.497967 -2.338067 H 3.936929 -2.355432 0.698192 H 2.891259 -1.219412 1.584032 H 4.583183 -0.795780 1.242047 H 3.805693 1.327121 0.216598 H 2.953721 1.325907 -1.318077 H 1.518824 2.203375 0.458257 H 1.741038 0.756255 1.453744 H 0.221223 2.165251 -1.604292 H -0.711390 0.742390 -2.126620 H 1.046752 0.795421 -2.357293 H -1.062491 2.791501 0.188942 H -0.235113 2.305991 1.659702 H -2.338693 1.628400 2.736839 H -2.587527 3.228810 2.046288 H -3.534013 2.170254 -0.036231 H -4.512649 1.795565 1.384000 H -4.338985 -1.260222 -0.796912 H -3.669781 0.224550 -1.537020 H -5.151396 0.293848 -0.562454 H -3.826718 -1.797586 1.608065 H -3.423875 -0.489196 2.753329 H -4.997965 -0.505141 1.927066 H -1.166942 -0.119316 1.418206 H -1.534505 -2.292937 0.822804 H -2.538722 -2.065193 -0.586788 H -0.608347 -1.488304 -1.985886 H -0.163862 -2.911926 -1.048613 H 0.894169 -1.434666 0.677345 H 1.959903 -1.080306 -2.165486 H 2.248562 -2.453373 -1.106467 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.680878 -0.458638 -2.604175 1 C 6.0000 0 12.011 8.431179 -1.563536 -2.813897 2 C 6.0000 0 12.011 6.244367 -1.241939 -0.970058 3 C 6.0000 0 12.011 6.977430 -2.441365 1.573117 4 C 6.0000 0 12.011 5.637345 1.590815 -0.622568 5 C 6.0000 0 12.011 3.156166 2.106944 0.779246 6 C 6.0000 0 12.011 0.892267 0.818156 -0.522582 7 C 6.0000 0 12.011 0.444533 2.019367 -3.161279 8 C 6.0000 0 12.011 -1.631702 1.330859 0.773937 9 C 6.0000 0 12.011 -2.069675 3.904477 1.926324 10 C 6.0000 0 12.011 -4.547317 4.117722 3.369489 11 C 6.0000 0 12.011 -6.668450 3.074807 1.746091 12 C 6.0000 0 12.011 -6.378478 0.230037 1.217937 13 C 6.0000 0 12.011 -7.874810 -0.354684 -1.219102 14 C 6.0000 0 12.011 -7.422098 -1.361302 3.406193 15 C 6.0000 0 12.011 -3.613630 -0.477899 0.682739 16 C 6.0000 0 12.011 -3.103630 -3.178527 -0.168874 17 C 6.0000 0 12.011 -0.770171 -3.484571 -1.820866 18 C 6.0000 0 12.011 1.450230 -2.048588 -0.689947 19 C 6.0000 0 12.011 3.916449 -2.580009 -2.090239 20 H 1.0000 0 1.008 11.140638 0.813738 -1.040646 21 H 1.0000 0 1.008 12.164195 -0.792964 -3.996854 22 H 1.0000 0 1.008 8.096436 -2.830748 -4.418306 23 H 1.0000 0 1.008 7.439718 -4.451122 1.319392 24 H 1.0000 0 1.008 5.463687 -2.304355 2.993386 25 H 1.0000 0 1.008 8.660960 -1.503806 2.347130 26 H 1.0000 0 1.008 7.191717 2.507894 0.409311 27 H 1.0000 0 1.008 5.581724 2.505601 -2.490805 28 H 1.0000 0 1.008 2.870162 4.163776 0.865980 29 H 1.0000 0 1.008 3.290086 1.429115 2.747179 30 H 1.0000 0 1.008 0.418052 4.091731 -3.031672 31 H 1.0000 0 1.008 -1.344332 1.402914 -4.018729 32 H 1.0000 0 1.008 1.978074 1.503129 -4.454637 33 H 1.0000 0 1.008 -2.007817 5.275172 0.357049 34 H 1.0000 0 1.008 -0.444299 4.357691 3.136381 35 H 1.0000 0 1.008 -4.419489 3.077231 5.171875 36 H 1.0000 0 1.008 -4.889717 6.101567 3.866924 37 H 1.0000 0 1.008 -6.678316 4.101185 -0.068467 38 H 1.0000 0 1.008 -8.527671 3.393127 2.615380 39 H 1.0000 0 1.008 -8.199494 -2.381475 -1.505946 40 H 1.0000 0 1.008 -6.934881 0.424338 -2.904546 41 H 1.0000 0 1.008 -9.734728 0.555291 -1.062884 42 H 1.0000 0 1.008 -7.231449 -3.396945 3.038802 43 H 1.0000 0 1.008 -6.470186 -0.924446 5.203039 44 H 1.0000 0 1.008 -9.444785 -0.954578 3.641626 45 H 1.0000 0 1.008 -2.205200 -0.225475 2.680020 46 H 1.0000 0 1.008 -2.899795 -4.333023 1.554875 47 H 1.0000 0 1.008 -4.797490 -3.902650 -1.108869 48 H 1.0000 0 1.008 -1.149610 -2.812487 -3.752781 49 H 1.0000 0 1.008 -0.309655 -5.502743 -1.981592 50 H 1.0000 0 1.008 1.689734 -2.711125 1.279996 51 H 1.0000 0 1.008 3.703680 -2.041482 -4.092175 52 H 1.0000 0 1.008 4.249167 -4.636202 -2.090920 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.330954883900 0.00000000 0.00000000 C 2 1 0 1.523195441187 125.24344919 0.00000000 C 3 2 1 1.537689441399 108.83561352 293.12723207 C 3 2 1 1.544048031755 110.04810492 54.25839994 C 5 3 2 1.532579594412 114.13508878 168.69820460 C 6 5 3 1.541075110368 111.76226874 303.90320750 C 7 6 5 1.552402165824 109.84781714 294.15890035 C 7 6 5 1.525852258472 113.62677837 181.34674594 C 9 7 6 1.510087512639 118.44294384 36.06290346 C 10 9 7 1.521502849967 113.69314167 185.26445412 C 11 10 9 1.517391552949 109.04417916 311.55935410 C 12 11 10 1.538781764235 112.63615488 64.52642058 C 13 12 11 1.544623631234 107.24743227 203.12599634 C 13 12 11 1.534610722633 111.33942637 83.22174490 C 9 7 6 1.420716097163 120.73815154 209.94178996 C 16 9 7 1.522590801193 120.76742420 14.00174210 C 17 16 9 1.521581719886 114.44345361 336.90399127 C 18 17 16 1.521898025290 110.33319543 46.09469418 C 19 18 17 1.526881250830 112.15402973 172.49967334 H 1 2 3 1.094123438221 122.16048838 359.74084967 H 1 2 3 1.091126420067 121.05848566 179.50954358 H 2 1 3 1.096304803563 118.54229543 180.75041778 H 4 3 2 1.099518889933 110.39608096 301.82815294 H 4 3 2 1.100810207050 112.75428988 180.93645682 H 4 3 2 1.098904381348 110.14359557 60.47419047 H 5 3 2 1.100113572071 109.38028807 290.79083161 H 5 3 2 1.101176537565 108.99159058 45.98251999 H 6 5 3 1.099858614877 108.32748051 181.97785489 H 6 5 3 1.103705269415 110.10675198 65.37581359 H 8 7 6 1.098879789024 110.75913370 311.25509176 H 8 7 6 1.099271827611 112.40741685 190.19304060 H 8 7 6 1.096179757523 110.27737067 69.86090789 H 10 9 7 1.103084468531 106.52681319 62.97383018 H 10 9 7 1.098790030641 108.18256767 309.64227628 H 11 10 9 1.103376756102 110.12325248 73.19200229 H 11 10 9 1.097366053501 109.48956397 189.69117044 H 12 11 10 1.103200689049 108.49426026 303.88470953 H 12 11 10 1.099071482764 111.68373544 186.75832404 H 14 13 12 1.096761169355 113.06374595 194.67145861 H 14 13 12 1.101281664075 111.69460942 71.35679217 H 14 13 12 1.098824030103 107.97309187 313.31537248 H 15 13 12 1.099258757864 111.79296230 179.68659951 H 15 13 12 1.100591043052 111.83530590 301.52710462 H 15 13 12 1.098870211258 109.18413905 60.81962321 H 16 9 7 1.300153482050 58.66717912 101.61347608 H 17 16 9 1.103143126962 107.00182431 98.62726104 H 17 16 9 1.094400433259 108.54154373 211.67736281 H 18 17 16 1.100888123340 110.55652505 283.98462813 H 18 17 16 1.098718640558 109.14314947 167.26383490 H 19 18 17 1.107105678599 107.48935175 54.54331019 H 20 19 18 1.102801909211 109.34999868 58.81449994 H 20 19 18 1.102243286333 108.57226060 303.91067026 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515140227176 0.00000000 0.00000000 C 2 1 0 2.878422232281 125.24344919 0.00000000 C 3 2 1 2.905811923267 108.83561352 293.12723207 C 3 2 1 2.917827917637 110.04810492 54.25839994 C 5 3 2 2.896155711874 114.13508878 168.69820460 C 6 5 3 2.912209910397 111.76226874 303.90320750 C 7 6 5 2.933614943114 109.84781714 294.15890035 C 7 6 5 2.883442889338 113.62677837 181.34674594 C 9 7 6 2.853651837142 118.44294384 36.06290346 C 10 9 7 2.875223698418 113.69314167 185.26445412 C 11 10 9 2.867454473000 109.04417916 311.55935410 C 12 11 10 2.907876114276 112.63615488 64.52642058 C 13 12 11 2.918915643015 107.24743227 203.12599634 C 13 12 11 2.899993987956 111.33942637 83.22174490 C 9 7 6 2.684764337692 120.73815154 209.94178996 C 16 9 7 2.877279628283 120.76742420 14.00174210 C 17 16 9 2.875372740966 114.44345361 336.90399127 C 18 17 16 2.875970471554 110.33319543 46.09469418 C 19 18 17 2.885387403089 112.15402973 172.49967334 H 1 2 3 2.067593654941 122.16048838 359.74084967 H 1 2 3 2.061930111413 121.05848566 179.50954358 H 2 1 3 2.071715838036 118.54229543 180.75041778 H 4 3 2 2.077789581047 110.39608096 301.82815294 H 4 3 2 2.080229816750 112.75428988 180.93645682 H 4 3 2 2.076628328114 110.14359557 60.47419047 H 5 3 2 2.078913367424 109.38028807 290.79083161 H 5 3 2 2.080922081097 108.99159058 45.98251999 H 6 5 3 2.078431568152 108.32748051 181.97785489 H 6 5 3 2.085700691759 110.10675198 65.37581359 H 8 7 6 2.076581855357 110.75913370 311.25509176 H 8 7 6 2.077322700919 112.40741685 190.19304060 H 8 7 6 2.071479535267 110.27737067 69.86090789 H 10 9 7 2.084527548105 106.52681319 62.97383018 H 10 9 7 2.076412236594 108.18256767 309.64227628 H 11 10 9 2.085079891567 110.12325248 73.19200229 H 11 10 9 2.073721309779 109.48956397 189.69117044 H 12 11 10 2.084747173055 108.49426026 303.88470953 H 12 11 10 2.076944104027 111.68373544 186.75832404 H 14 13 12 2.072578244401 113.06374595 194.67145861 H 14 13 12 2.081120741411 111.69460942 71.35679217 H 14 13 12 2.076476486266 107.97309187 313.31537248 H 15 13 12 2.077298002677 111.79296230 179.68659951 H 15 13 12 2.079815656814 111.83530590 301.52710462 H 15 13 12 2.076563756001 109.18413905 60.81962321 H 16 9 7 2.456934013139 58.66717912 101.61347608 H 17 16 9 2.084638396477 107.00182431 98.62726104 H 17 16 9 2.068117099705 108.54154373 211.67736281 H 18 17 16 2.080377057199 110.55652505 283.98462813 H 18 17 16 2.076277328888 109.14314947 167.26383490 H 19 18 17 2.092126533862 107.48935175 54.54331019 H 20 19 18 2.083993588375 109.34999868 58.81449994 H 20 19 18 2.082937944123 108.57226060 303.91067026 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19130 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43502 la=0 lb=0: 6635 shell pairs la=1 lb=0: 7324 shell pairs la=1 lb=1: 2037 shell pairs la=2 lb=0: 1940 shell pairs la=2 lb=1: 1050 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1734.884863512094 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.328e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.033 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554547 Total number of batches ... 8692 Average number of points per batch ... 63 Average number of grid points per atom ... 10463 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57748 Total number of batches ... 481 Average number of points per batch ... 120 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124924 Total number of batches ... 1004 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243114 Total number of batches ... 1929 Average number of points per batch ... 126 Average number of grid points per atom ... 4587 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.6 MB ************************************************************ * Program running with 16 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 -780.7602289203935015 0.00e+00 1.38e-04 6.15e-03 2.34e-02 0.700 5.6 2 -780.7624521828872730 -2.22e-03 1.24e-04 5.98e-03 1.92e-02 0.700 2.3 ***Turning on AO-DIIS*** 3 -780.7643037451205146 -1.85e-03 1.12e-04 5.84e-03 1.52e-02 0.700 2.3 4 -780.7657571791194187 -1.45e-03 3.01e-04 1.60e-02 1.14e-02 0.000 2.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7698563624815051 -4.10e-03 3.63e-05 1.55e-03 1.68e-03 2.5 *** Restarting incremental Fock matrix formation *** 6 -780.7698897387160741 -3.34e-05 2.41e-05 1.02e-03 4.24e-04 5.5 7 -780.7698991800314161 -9.44e-06 1.38e-05 5.25e-04 1.38e-04 3.4 8 -780.7699002524743719 -1.07e-06 4.87e-06 1.63e-04 7.06e-05 3.2 9 -780.7699004809999224 -2.29e-07 1.87e-06 1.07e-04 3.95e-05 2.8 10 -780.7699005237498113 -4.27e-08 7.95e-07 2.62e-05 1.38e-05 2.5 11 -780.7699005267388657 -2.99e-09 3.86e-07 1.29e-05 6.60e-06 2.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.685 sec) Old exchange energy : -62.122942251 Eh New exchange energy : -62.122884488 Eh Exchange energy change after final integration : 0.000057763 Eh Total energy after final integration : -780.769842764 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.76984276416897 Eh -21245.82754 eV Components: Nuclear Repulsion : 1734.88486351209417 Eh 47208.61718 eV Electronic Energy : -2515.65476403883258 Eh -68454.44629 eV One Electron Energy: -4478.83175932312133 Eh -121875.20819 eV Two Electron Energy: 1963.17699528428852 Eh 53420.76190 eV Virial components: Potential Energy : -1551.95741097137761 Eh -42230.90813 eV Kinetic Energy : 771.18756820720876 Eh 20985.08059 eV Virial Ratio : 2.01242534884119 DFT components: N(Alpha) : 76.000022943841 electrons N(Beta) : 76.000022943841 electrons N(Total) : 152.000045887682 electrons E(XC) : -58.013038300898 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.9891e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.2928e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.8578e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.6815e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.5990e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.0458e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 42 sec Finished LeanSCF after 43.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 98.3 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1509, 0.0001, -0.0486) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.769842764169 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.2 sec) XC gradient ... done ( 5.1 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000078755 -0.000558512 -0.000010084 2 C : 0.000024087 0.000167728 -0.000220082 3 C : 0.000078705 -0.000191517 0.000194178 4 C : 0.000113953 0.000230566 -0.000097230 5 C : -0.000109283 0.000013669 -0.000179142 6 C : -0.000105243 -0.000054104 -0.000002428 7 C : -0.000069817 0.000079314 0.000029966 8 C : 0.000034259 -0.000007573 0.000240047 9 C : 0.000049630 -0.000269088 0.000235221 10 C : -0.000157237 -0.000004769 0.000179136 11 C : -0.000027610 0.000014885 -0.000107855 12 C : 0.000012653 -0.000111634 -0.000137837 13 C : -0.000190653 -0.000023676 -0.000308407 14 C : 0.000213242 -0.000006070 0.000127236 15 C : 0.000006002 0.000132929 -0.000199690 16 C : 0.000238890 0.000102509 0.000246602 17 C : -0.000016018 -0.000148955 0.000475369 18 C : -0.000307826 0.000028715 -0.000165007 19 C : 0.000093027 0.000038087 0.000105084 20 C : -0.000075626 0.000014826 0.000114523 21 H : 0.000070544 -0.000062399 -0.000000749 22 H : -0.000072170 -0.000070293 -0.000129177 23 H : -0.000224690 0.000267163 -0.000320600 24 H : 0.000062076 -0.000033033 -0.000079437 25 H : 0.000003073 -0.000040148 -0.000013811 26 H : 0.000065594 -0.000021614 -0.000060340 27 H : 0.000036995 -0.000002193 0.000048245 28 H : -0.000044004 0.000031168 0.000003935 29 H : 0.000000822 0.000018286 0.000105281 30 H : 0.000134411 -0.000010900 0.000029807 31 H : -0.000120235 0.000093194 0.000175261 32 H : -0.000126172 0.000018730 0.000120260 33 H : -0.000042276 0.000118649 0.000071755 34 H : 0.000160559 -0.000010045 0.000055129 35 H : -0.000063346 0.000001596 0.000095779 36 H : -0.000144247 0.000049158 -0.000064868 37 H : -0.000103982 0.000042931 -0.000054350 38 H : 0.000073972 -0.000017965 -0.000139887 39 H : -0.000049301 0.000030584 -0.000167887 40 H : 0.000251500 -0.000123821 -0.000160119 41 H : 0.000173147 0.000085642 -0.000102346 42 H : 0.000027891 -0.000189056 -0.000171553 43 H : -0.000218321 -0.000029103 -0.000109114 44 H : 0.000034433 -0.000052969 -0.000040622 45 H : -0.000059870 0.000177330 0.000010221 46 H : -0.000165247 0.000142495 -0.000169868 47 H : 0.000396436 0.000125414 0.000182154 48 H : 0.000176105 -0.000164047 0.000259791 49 H : 0.000020861 0.000218433 0.000141510 50 H : 0.000000611 0.000027658 -0.000010992 51 H : 0.000042019 -0.000041583 0.000007296 52 H : -0.000030631 -0.000008304 -0.000018118 53 H : 0.000007065 -0.000018287 -0.000012184 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0002792109 -0.0001552104 0.0003139002 Norm of the Cartesian gradient ... 0.0017525157 RMS gradient ... 0.0001389835 MAX gradient ... 0.0005585125 ------- TIMINGS ------- Total SCF gradient time .... 23.195 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.150 sec ( 0.6%) RI-J Coulomb gradient .... 0.686 sec ( 3.0%) COSX gradient .... 17.237 sec ( 74.3%) XC gradient .... 5.120 sec ( 22.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 108.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 53 Number of internal coordinates .... 304 Current Energy .... -780.769842764 Eh Current gradient norm .... 0.001752516 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002622437 -0.001104475 0.001716088 0.002268869 0.003198159 Hessian has 2 negative eigenvalues Taking P-RFO step Overlap of current mode 0 with the previous mode: 0.107543538 Overlap of current mode 1 with the previous mode: 0.993143145 Overlap of current mode 2 with the previous mode: 0.018345380 Overlap of current mode 3 with the previous mode: 0.023236838 Overlap of current mode 4 with the previous mode: 0.018205486 Overlap of current mode 5 with the previous mode: 0.009002575 Overlap of current mode 6 with the previous mode: 0.012059943 Overlap of current mode 7 with the previous mode: 0.011712849 Overlap of current mode 8 with the previous mode: 0.014043105 Overlap of current mode 9 with the previous mode: 0.007289229 Overlap of current mode 10 with the previous mode: 0.011693789 Overlap of current mode 11 with the previous mode: 0.006712024 Overlap of current mode 12 with the previous mode: 0.003856285 Overlap of current mode 13 with the previous mode: 0.004723299 Overlap of current mode 14 with the previous mode: 0.003961148 Overlap of current mode 15 with the previous mode: 0.002409630 Overlap of current mode 16 with the previous mode: 0.002818449 Overlap of current mode 17 with the previous mode: 0.000564350 Overlap of current mode 18 with the previous mode: 0.001507501 Overlap of current mode 19 with the previous mode: 0.000518377 Overlap of current mode 20 with the previous mode: 0.000208106 Overlap of current mode 21 with the previous mode: 0.000535203 Overlap of current mode 22 with the previous mode: 0.001473908 Overlap of current mode 23 with the previous mode: 0.001025593 Overlap of current mode 24 with the previous mode: 0.001385080 Overlap of current mode 25 with the previous mode: 0.000581473 Overlap of current mode 26 with the previous mode: 0.000109825 Overlap of current mode 27 with the previous mode: 0.000124359 Overlap of current mode 28 with the previous mode: 0.000480262 Overlap of current mode 29 with the previous mode: 0.000346093 Overlap of current mode 30 with the previous mode: 0.001133950 Overlap of current mode 31 with the previous mode: 0.000039323 Overlap of current mode 32 with the previous mode: 0.001079628 Overlap of current mode 33 with the previous mode: 0.001138799 Overlap of current mode 34 with the previous mode: 0.000386803 Overlap of current mode 35 with the previous mode: 0.000459058 Overlap of current mode 36 with the previous mode: 0.000136141 Overlap of current mode 37 with the previous mode: 0.000059730 Overlap of current mode 38 with the previous mode: 0.000210875 Overlap of current mode 39 with the previous mode: 0.000070020 Overlap of current mode 40 with the previous mode: 0.000362919 Overlap of current mode 41 with the previous mode: 0.000241631 Overlap of current mode 42 with the previous mode: 0.000187754 Overlap of current mode 43 with the previous mode: 0.000981969 Overlap of current mode 44 with the previous mode: 0.000295557 Overlap of current mode 45 with the previous mode: 0.000101659 Overlap of current mode 46 with the previous mode: 0.000011790 Overlap of current mode 47 with the previous mode: 0.000191906 Overlap of current mode 48 with the previous mode: 0.001428872 Overlap of current mode 49 with the previous mode: 0.000697803 Overlap of current mode 50 with the previous mode: 0.000013544 Overlap of current mode 51 with the previous mode: 0.001429500 Overlap of current mode 52 with the previous mode: 0.001658257 Overlap of current mode 53 with the previous mode: 0.001188208 Overlap of current mode 54 with the previous mode: 0.000551944 Overlap of current mode 55 with the previous mode: 0.000366491 Overlap of current mode 56 with the previous mode: 0.000332780 Overlap of current mode 57 with the previous mode: 0.000459008 Overlap of current mode 58 with the previous mode: 0.000033560 Overlap of current mode 59 with the previous mode: 0.001001074 Overlap of current mode 60 with the previous mode: 0.000013339 Overlap of current mode 61 with the previous mode: 0.000070027 Overlap of current mode 62 with the previous mode: 0.000057458 Overlap of current mode 63 with the previous mode: 0.000110681 Overlap of current mode 64 with the previous mode: 0.000282314 Overlap of current mode 65 with the previous mode: 0.000206880 Overlap of current mode 66 with the previous mode: 0.000141038 Overlap of current mode 67 with the previous mode: 0.000334320 Overlap of current mode 68 with the previous mode: 0.000329940 Overlap of current mode 69 with the previous mode: 0.000316113 Overlap of current mode 70 with the previous mode: 0.000048016 Overlap of current mode 71 with the previous mode: 0.000073477 Overlap of current mode 72 with the previous mode: 0.000011376 Overlap of current mode 73 with the previous mode: 0.000562660 Overlap of current mode 74 with the previous mode: 0.000393378 Overlap of current mode 75 with the previous mode: 0.000719990 Overlap of current mode 76 with the previous mode: 0.000003225 Overlap of current mode 77 with the previous mode: 0.000269662 Overlap of current mode 78 with the previous mode: 0.000142586 Overlap of current mode 79 with the previous mode: 0.000055423 Overlap of current mode 80 with the previous mode: 0.000327705 Overlap of current mode 81 with the previous mode: 0.000051215 Overlap of current mode 82 with the previous mode: 0.000187344 Overlap of current mode 83 with the previous mode: 0.000036595 Overlap of current mode 84 with the previous mode: 0.000527997 Overlap of current mode 85 with the previous mode: 0.000190589 Overlap of current mode 86 with the previous mode: 0.000023309 Overlap of current mode 87 with the previous mode: 0.000043860 Overlap of current mode 88 with the previous mode: 0.000474074 Overlap of current mode 89 with the previous mode: 0.000020160 Overlap of current mode 90 with the previous mode: 0.000100729 Overlap of current mode 91 with the previous mode: 0.000013922 Overlap of current mode 92 with the previous mode: 0.000782520 Overlap of current mode 93 with the previous mode: 0.000541328 Overlap of current mode 94 with the previous mode: 0.000064804 Overlap of current mode 95 with the previous mode: 0.000342785 Overlap of current mode 96 with the previous mode: 0.000255358 Overlap of current mode 97 with the previous mode: 0.000537375 Overlap of current mode 98 with the previous mode: 0.000219303 Overlap of current mode 99 with the previous mode: 0.000211379 Overlap of current mode 100 with the previous mode: 0.000211996 Overlap of current mode 101 with the previous mode: 0.000285925 Overlap of current mode 102 with the previous mode: 0.000112016 Overlap of current mode 103 with the previous mode: 0.000000937 Overlap of current mode 104 with the previous mode: 0.000157515 Overlap of current mode 105 with the previous mode: 0.000068386 Overlap of current mode 106 with the previous mode: 0.000100320 Overlap of current mode 107 with the previous mode: 0.000077167 Overlap of current mode 108 with the previous mode: 0.000214733 Overlap of current mode 109 with the previous mode: 0.000051325 Overlap of current mode 110 with the previous mode: 0.000003920 Overlap of current mode 111 with the previous mode: 0.000059134 Overlap of current mode 112 with the previous mode: 0.000180418 Overlap of current mode 113 with the previous mode: 0.000095008 Overlap of current mode 114 with the previous mode: 0.000006228 Overlap of current mode 115 with the previous mode: 0.000285669 Overlap of current mode 116 with the previous mode: 0.000006724 Overlap of current mode 117 with the previous mode: 0.000158812 Overlap of current mode 118 with the previous mode: 0.000032000 Overlap of current mode 119 with the previous mode: 0.000234295 Overlap of current mode 120 with the previous mode: 0.000023646 Overlap of current mode 121 with the previous mode: 0.000047474 Overlap of current mode 122 with the previous mode: 0.000077626 Overlap of current mode 123 with the previous mode: 0.000004752 Overlap of current mode 124 with the previous mode: 0.000151121 Overlap of current mode 125 with the previous mode: 0.000065551 Overlap of current mode 126 with the previous mode: 0.000017939 Overlap of current mode 127 with the previous mode: 0.000093121 Overlap of current mode 128 with the previous mode: 0.000025362 Overlap of current mode 129 with the previous mode: 0.000235805 Overlap of current mode 130 with the previous mode: 0.000006589 Overlap of current mode 131 with the previous mode: 0.000060978 Overlap of current mode 132 with the previous mode: 0.000039393 Overlap of current mode 133 with the previous mode: 0.000027106 Overlap of current mode 134 with the previous mode: 0.000012838 Overlap of current mode 135 with the previous mode: 0.000043159 Overlap of current mode 136 with the previous mode: 0.000057838 Overlap of current mode 137 with the previous mode: 0.000051598 Overlap of current mode 138 with the previous mode: 0.000036199 Overlap of current mode 139 with the previous mode: 0.000068319 Overlap of current mode 140 with the previous mode: 0.000021822 Overlap of current mode 141 with the previous mode: 0.000047780 Overlap of current mode 142 with the previous mode: 0.000032744 Overlap of current mode 143 with the previous mode: 0.000057470 Overlap of current mode 144 with the previous mode: 0.000039930 Overlap of current mode 145 with the previous mode: 0.000088013 Overlap of current mode 146 with the previous mode: 0.000179723 Overlap of current mode 147 with the previous mode: 0.000084305 Overlap of current mode 148 with the previous mode: 0.000022217 Overlap of current mode 149 with the previous mode: 0.000115259 Overlap of current mode 150 with the previous mode: 0.000008355 Overlap of current mode 151 with the previous mode: 0.000176575 Overlap of current mode 152 with the previous mode: 0.000018561 Overlap of current mode 153 with the previous mode: 0.001109821 Overlap of current mode 154 with the previous mode: 0.000000001 Overlap of current mode 155 with the previous mode: 0.000000005 Overlap of current mode 156 with the previous mode: 0.000000001 Overlap of current mode 157 with the previous mode: 0.000000004 Overlap of current mode 158 with the previous mode: 0.000000001 Overlap of current mode 159 with the previous mode: 0.000000001 Overlap of current mode 160 with the previous mode: 0.000000000 Overlap of current mode 161 with the previous mode: 0.000000001 Overlap of current mode 162 with the previous mode: 0.000000006 Overlap of current mode 163 with the previous mode: 0.000000005 Overlap of current mode 164 with the previous mode: 0.000000001 Overlap of current mode 165 with the previous mode: 0.000000005 Overlap of current mode 166 with the previous mode: 0.000000002 Overlap of current mode 167 with the previous mode: 0.000000001 Overlap of current mode 168 with the previous mode: 0.000000005 Overlap of current mode 169 with the previous mode: 0.000000002 Overlap of current mode 170 with the previous mode: 0.000000007 Overlap of current mode 171 with the previous mode: 0.000000000 Overlap of current mode 172 with the previous mode: 0.000000006 Overlap of current mode 173 with the previous mode: 0.000000006 Overlap of current mode 174 with the previous mode: 0.000000003 Overlap of current mode 175 with the previous mode: 0.000000002 Overlap of current mode 176 with the previous mode: 0.000000000 Overlap of current mode 177 with the previous mode: 0.000000001 Overlap of current mode 178 with the previous mode: 0.000000000 Overlap of current mode 179 with the previous mode: 0.000000000 Overlap of current mode 180 with the previous mode: 0.000000004 Overlap of current mode 181 with the previous mode: 0.000000001 Overlap of current mode 182 with the previous mode: 0.000000005 Overlap of current mode 183 with the previous mode: 0.000000000 Overlap of current mode 184 with the previous mode: 0.000000001 Overlap of current mode 185 with the previous mode: 0.000000001 Overlap of current mode 186 with the previous mode: 0.000000001 Overlap of current mode 187 with the previous mode: 0.000000004 Overlap of current mode 188 with the previous mode: 0.000000004 Overlap of current mode 189 with the previous mode: 0.000000001 Overlap of current mode 190 with the previous mode: 0.000000003 Overlap of current mode 191 with the previous mode: 0.000000005 Overlap of current mode 192 with the previous mode: 0.000000003 Overlap of current mode 193 with the previous mode: 0.000000000 Overlap of current mode 194 with the previous mode: 0.000000000 Overlap of current mode 195 with the previous mode: 0.000000002 Overlap of current mode 196 with the previous mode: 0.000000006 Overlap of current mode 197 with the previous mode: 0.000000003 Overlap of current mode 198 with the previous mode: 0.000000003 Overlap of current mode 199 with the previous mode: 0.000000005 Overlap of current mode 200 with the previous mode: 0.000000007 Overlap of current mode 201 with the previous mode: 0.000000001 Overlap of current mode 202 with the previous mode: 0.000000001 Overlap of current mode 203 with the previous mode: 0.000000001 Overlap of current mode 204 with the previous mode: 0.000000001 Overlap of current mode 205 with the previous mode: 0.000000005 Overlap of current mode 206 with the previous mode: 0.000000001 Overlap of current mode 207 with the previous mode: 0.000000002 Overlap of current mode 208 with the previous mode: 0.000000004 Overlap of current mode 209 with the previous mode: 0.000000000 Overlap of current mode 210 with the previous mode: 0.000000006 Overlap of current mode 211 with the previous mode: 0.000000002 Overlap of current mode 212 with the previous mode: 0.000000004 Overlap of current mode 213 with the previous mode: 0.000000002 Overlap of current mode 214 with the previous mode: 0.000000002 Overlap of current mode 215 with the previous mode: 0.000000000 Overlap of current mode 216 with the previous mode: 0.000000002 Overlap of current mode 217 with the previous mode: 0.000000008 Overlap of current mode 218 with the previous mode: 0.000000001 Overlap of current mode 219 with the previous mode: 0.000000001 Overlap of current mode 220 with the previous mode: 0.000000003 Overlap of current mode 221 with the previous mode: 0.000000003 Overlap of current mode 222 with the previous mode: 0.000000001 Overlap of current mode 223 with the previous mode: 0.000000001 Overlap of current mode 224 with the previous mode: 0.000000003 Overlap of current mode 225 with the previous mode: 0.000000001 Overlap of current mode 226 with the previous mode: 0.000000000 Overlap of current mode 227 with the previous mode: 0.000000003 Overlap of current mode 228 with the previous mode: 0.000000004 Overlap of current mode 229 with the previous mode: 0.000000002 Overlap of current mode 230 with the previous mode: 0.000000006 Overlap of current mode 231 with the previous mode: 0.000000004 Overlap of current mode 232 with the previous mode: 0.000000007 Overlap of current mode 233 with the previous mode: 0.000000002 Overlap of current mode 234 with the previous mode: 0.000000000 Overlap of current mode 235 with the previous mode: 0.000000000 Overlap of current mode 236 with the previous mode: 0.000000000 Overlap of current mode 237 with the previous mode: 0.000000003 Overlap of current mode 238 with the previous mode: 0.000000001 Overlap of current mode 239 with the previous mode: 0.000000005 Overlap of current mode 240 with the previous mode: 0.000000003 Overlap of current mode 241 with the previous mode: 0.000000002 Overlap of current mode 242 with the previous mode: 0.000000003 Overlap of current mode 243 with the previous mode: 0.000000001 Overlap of current mode 244 with the previous mode: 0.000000000 Overlap of current mode 245 with the previous mode: 0.000000002 Overlap of current mode 246 with the previous mode: 0.000000000 Overlap of current mode 247 with the previous mode: 0.000000004 Overlap of current mode 248 with the previous mode: 0.000000000 Overlap of current mode 249 with the previous mode: 0.000000000 Overlap of current mode 250 with the previous mode: 0.000000002 Overlap of current mode 251 with the previous mode: 0.000000001 Overlap of current mode 252 with the previous mode: 0.000000001 Overlap of current mode 253 with the previous mode: 0.000000000 Overlap of current mode 254 with the previous mode: 0.000000003 Overlap of current mode 255 with the previous mode: 0.000000001 Overlap of current mode 256 with the previous mode: 0.000000001 Overlap of current mode 257 with the previous mode: 0.000000000 Overlap of current mode 258 with the previous mode: 0.000000003 Overlap of current mode 259 with the previous mode: 0.000000002 Overlap of current mode 260 with the previous mode: 0.000000003 Overlap of current mode 261 with the previous mode: 0.000000005 Overlap of current mode 262 with the previous mode: 0.000000001 Overlap of current mode 263 with the previous mode: 0.000000002 Overlap of current mode 264 with the previous mode: 0.000000002 Overlap of current mode 265 with the previous mode: 0.000000006 Overlap of current mode 266 with the previous mode: 0.000000001 Overlap of current mode 267 with the previous mode: 0.000000001 Overlap of current mode 268 with the previous mode: 0.000000001 Overlap of current mode 269 with the previous mode: 0.000000004 Overlap of current mode 270 with the previous mode: 0.000000003 Overlap of current mode 271 with the previous mode: 0.000000001 Overlap of current mode 272 with the previous mode: 0.000000005 Overlap of current mode 273 with the previous mode: 0.000000005 Overlap of current mode 274 with the previous mode: 0.000000003 Overlap of current mode 275 with the previous mode: 0.000000003 Overlap of current mode 276 with the previous mode: 0.000000006 Overlap of current mode 277 with the previous mode: 0.000000001 Overlap of current mode 278 with the previous mode: 0.000000003 Overlap of current mode 279 with the previous mode: 0.000000001 Overlap of current mode 280 with the previous mode: 0.000000002 Overlap of current mode 281 with the previous mode: 0.000000005 Overlap of current mode 282 with the previous mode: 0.000000001 Overlap of current mode 283 with the previous mode: 0.000000003 Overlap of current mode 284 with the previous mode: 0.000000005 Overlap of current mode 285 with the previous mode: 0.000000000 Overlap of current mode 286 with the previous mode: 0.000000002 Overlap of current mode 287 with the previous mode: 0.000000001 Overlap of current mode 288 with the previous mode: 0.000000000 Overlap of current mode 289 with the previous mode: 0.000000001 Overlap of current mode 290 with the previous mode: 0.000000001 Overlap of current mode 291 with the previous mode: 0.000000003 Overlap of current mode 292 with the previous mode: 0.000000006 Overlap of current mode 293 with the previous mode: 0.000000001 Overlap of current mode 294 with the previous mode: 0.000000004 Overlap of current mode 295 with the previous mode: 0.000000007 Overlap of current mode 296 with the previous mode: 0.000000019 Overlap of current mode 297 with the previous mode: 0.000000000 Overlap of current mode 298 with the previous mode: 0.000000002 Overlap of current mode 299 with the previous mode: 0.000000010 Overlap of current mode 300 with the previous mode: 0.000000006 Overlap of current mode 301 with the previous mode: 0.000000006 Overlap of current mode 302 with the previous mode: 0.000000000 Overlap of current mode 303 with the previous mode: 0.000000001 Overlap of current mode with the previous mode: 0.993143145 Searching for lambda that maximizes along mode: 1 TS mode is mode number 1 with eigenvalue -0.00110447 and components: 1. 0.00008364 2. 0.00021462 3. -0.00039637 4. 0.00133099 5. 0.00036300 6. -0.00007496 7. -0.02221223 8. 0.04393568 9. 0.02789462 10. 0.00018579 11. -0.00057678 12. 0.00089310 13. 0.01374801 14. 0.00579808 15. 0.00083377 16. -0.04335858 17. -0.03089512 18. 0.00228816 19. 0.00038869 20. -0.00148283 21. -0.00019596 22. 0.00049030 23. 0.00012298 24. 0.00003593 25. -0.00013323 26. 0.00002264 27. -0.00019508 28. -0.00010629 29. 0.00022344 30. -0.00042973 31. 0.00023755 32. 0.00089610 33. 0.00104725 34. 0.00123972 35. -0.00044483 36. -0.00365249 37. -0.00363740 38. 0.00019143 39. 0.00035670 40. -0.00100396 41. 0.00002966 42. -0.00070913 43. -0.00003474 44. -0.00041040 45. -0.00130675 46. -0.00057868 47. -0.00035352 48. 0.38194959 49. -0.37194989 50. 0.00521940 51. 0.00094047 52. -0.00091090 53. -0.00003296 54. 0.00106455 55. -0.00025558 56. 0.00024590 57. -0.00007770 58. 0.00018532 59. -0.00009890 60. 0.00119777 61. -0.00063290 62. -0.00050416 63. 0.00009677 64. -0.00072273 65. -0.00160349 66. 0.00212550 67. -0.00059900 68. 0.00071183 69. -0.00151555 70. 0.00005338 71. 0.00127674 72. 0.00050936 73. 0.00051983 74. -0.00083839 75. 0.00265664 76. -0.00050767 77. 0.00085227 78. -0.00195619 79. -0.00041862 80. -0.00075324 81. -0.00239888 82. 0.00289069 83. -0.00039216 84. 0.00007711 85. 0.00171681 86. -0.00213792 87. -0.01103576 88. 0.00467231 89. -0.01915582 90. 0.05382162 91. -0.02873593 92. 0.00386346 93. -0.00823253 94. 0.02396643 95. -0.00701791 96. -0.01118412 97. -0.00104153 98. 0.00310002 99. -0.02362284 100. 0.23819143 101. 0.04290934 102. -0.09547633 103. -0.00798421 104. 0.00632179 105. -0.01614250 106. -0.01142272 107. 0.01504538 108. 0.00244101 109. -0.00787680 110. 0.02156009 111. -0.00089059 112. -0.00745743 113. -0.00044441 114. 0.00321140 115. 0.00229573 116. 0.00339128 117. 0.00524084 118. -0.00055754 119. -0.00468801 120. 0.00267333 121. -0.00241827 122. -0.00065854 123. 0.00477610 124. -0.00005404 125. 0.00934934 126. -0.02993725 127. 0.01384646 128. -0.00024299 129. 0.00810858 130. -0.00187957 131. -0.01260390 132. 0.00340324 133. 0.00437888 134. -0.00145560 135. 0.00095558 136. 0.00165011 137. -0.00918325 138. 0.00463449 139. -0.00405777 140. 0.00609221 141. -0.03109042 142. 0.00891235 143. 0.07517559 144. -0.23522581 145. -0.01069946 146. 0.01708269 147. -0.01002954 148. 0.00949694 149. 0.01469984 150. 0.00192503 151. 0.00334483 152. -0.02262571 153. 0.00118454 154. 0.00350985 155. -0.00481366 156. 0.00316983 157. 0.00098495 158. -0.00411417 159. 0.00124899 160. -0.00097871 161. -0.00281639 162. 0.00321311 163. -0.00275465 164. 0.00211821 165. 0.00253940 166. 0.00441303 167. 0.00004426 168. -0.00200751 169. 0.00013868 170. -0.00452489 171. -0.00296562 172. -0.00275047 173. 0.00702662 174. -0.00129297 175. 0.00556912 176. 0.04087724 177. 0.04848031 178. 0.03995617 179. 0.04033795 180. 0.04901959 181. -0.00815937 182. -0.00889936 183. -0.00747669 184. -0.00855096 185. -0.00997364 186. -0.00673670 187. -0.00551470 188. -0.00810427 189. -0.00437722 190. -0.00552896 191. -0.00809001 192. -0.00695253 193. 0.00206607 194. 0.00240325 195. 0.00063993 196. 0.00244221 197. 0.00097711 198. 0.00101607 199. -0.04674479 200. 0.00255410 201. 0.00572853 202. 0.00553391 203. -0.04991921 204. -0.04693941 205. -0.06068342 206. -0.05815298 207. -0.06731700 208. -0.07809860 209. -0.04990182 210. -0.07556816 211. -0.11809121 212. -0.09395026 213. 0.05602736 214. 0.08348038 215. 0.10762132 216. -0.14554423 217. -0.10128429 218. 0.19943168 219. -0.00468376 220. -0.10619900 221. 0.19451697 222. -0.00959848 223. -0.04857534 224. -0.05960332 225. -0.04647052 226. -0.05298464 227. -0.06401262 228. -0.04206122 229. -0.02225165 230. -0.01717651 231. -0.01845143 232. -0.01862685 233. -0.02242706 234. -0.01735193 235. 0.00108047 236. 0.00555319 237. 0.00468448 238. 0.00354606 239. 0.00801879 240. 0.00715008 241. 0.00691753 242. 0.01308604 243. 0.00748720 244. 0.01369990 245. 0.01986841 246. 0.01426957 247. 0.00202995 248. -0.02916755 249. -0.02642622 250. -0.00544225 251. -0.03663975 252. -0.03389843 253. -0.08988484 254. -0.07696907 255. 0.12396905 256. 0.13688483 257. 0.14733894 258. 0.18416936 259. -0.02271540 260. 0.18427366 261. -0.06651496 262. -0.03812041 263. -0.24500517 264. -0.03801611 265. 0.17134701 266. 0.09288003 267. -0.11890701 268. 0.17723094 269. 0.09876396 270. -0.11302308 271. 0.02967674 272. 0.02815624 273. 0.00787941 274. 0.03170504 275. 0.03018454 276. 0.00990771 277. 0.02297989 278. 0.01775851 279. 0.02001980 280. 0.02463701 281. 0.01941562 282. 0.02167692 283. 0.04291539 284. -0.01482140 285. -0.01512051 286. 0.04394044 287. -0.01379635 288. -0.01409545 289. 0.00891090 290. 0.01452694 291. 0.01337719 292. -0.00335608 293. -0.00456332 294. -0.00190678 295. 0.00241051 296. 0.00120326 297. 0.01795354 298. 0.00385981 299. 0.01348725 300. 0.01910329 301. 0.02437017 302. 0.05989625 303. -0.04170301 304. -0.08352418 Lambda that maximizes along the TS mode: 0.00009199 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00070351 step = -0.05191893 In cycle 2: lambdaN = -0.00152633 step = 0.00082282 In cycle 3: lambdaN = -0.00150553 step = -0.00002080 In cycle 4: lambdaN = -0.00150543 step = -0.00000010 In cycle 5: lambdaN = -0.00150543 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0522 fct2 99990.0526 fct3 0.0000 lambda1 -0.0526 lambda2 -99990.0526 Using lambda anyway Hessian diagonal increased by 0.0019 Overlap of current mode 0 with the previous mode: 0.000000000 Overlap of current mode 1 with the previous mode: 1.000000000 Overlap of current mode 2 with the previous mode: 0.000000000 Overlap of current mode 3 with the previous mode: 0.000000000 Overlap of current mode 4 with the previous mode: 0.000000000 Overlap of current mode 5 with the previous mode: 0.000000000 Overlap of current mode 6 with the previous mode: 0.000000000 Overlap of current mode 7 with the previous mode: 0.000000000 Overlap of current mode 8 with the previous mode: 0.000000000 Overlap of current mode 9 with the previous mode: 0.000000000 Overlap of current mode 10 with the previous mode: 0.000000000 Overlap of current mode 11 with the previous mode: 0.000000000 Overlap of current mode 12 with the previous mode: 0.000000000 Overlap of current mode 13 with the previous mode: 0.000000000 Overlap of current mode 14 with the previous mode: 0.000000000 Overlap of current mode 15 with the previous mode: 0.000000000 Overlap of current mode 16 with the previous mode: 0.000000000 Overlap of current mode 17 with the previous mode: 0.000000000 Overlap of current mode 18 with the previous mode: 0.000000000 Overlap of current mode 19 with the previous mode: 0.000000000 Overlap of current mode 20 with the previous mode: 0.000000000 Overlap of current mode 21 with the previous mode: 0.000000000 Overlap of current mode 22 with the previous mode: 0.000000000 Overlap of current mode 23 with the previous mode: 0.000000000 Overlap of current mode 24 with the previous mode: 0.000000000 Overlap of current mode 25 with the previous mode: 0.000000000 Overlap of current mode 26 with the previous mode: 0.000000000 Overlap of current mode 27 with the previous mode: 0.000000000 Overlap of current mode 28 with the previous mode: 0.000000000 Overlap of current mode 29 with the previous mode: 0.000000000 Overlap of current mode 30 with the previous mode: 0.000000000 Overlap of current mode 31 with the previous mode: 0.000000000 Overlap of current mode 32 with the previous mode: 0.000000000 Overlap of current mode 33 with the previous mode: 0.000000000 Overlap of current mode 34 with the previous mode: 0.000000000 Overlap of current mode 35 with the previous mode: 0.000000000 Overlap of current mode 36 with the previous mode: 0.000000000 Overlap of current mode 37 with the previous mode: 0.000000000 Overlap of current mode 38 with the previous mode: 0.000000000 Overlap of current mode 39 with the previous mode: 0.000000000 Overlap of current mode 40 with the previous mode: 0.000000000 Overlap of current mode 41 with the previous mode: 0.000000000 Overlap of current mode 42 with the previous mode: 0.000000000 Overlap of current mode 43 with the previous mode: 0.000000000 Overlap of current mode 44 with the previous mode: 0.000000000 Overlap of current mode 45 with the previous mode: 0.000000000 Overlap of current mode 46 with the previous mode: 0.000000000 Overlap of current mode 47 with the previous mode: 0.000000000 Overlap of current mode 48 with the previous mode: 0.000000000 Overlap of current mode 49 with the previous mode: 0.000000000 Overlap of current mode 50 with the previous mode: 0.000000000 Overlap of current mode 51 with the previous mode: 0.000000000 Overlap of current mode 52 with the previous mode: 0.000000000 Overlap of current mode 53 with the previous mode: 0.000000000 Overlap of current mode 54 with the previous mode: 0.000000000 Overlap of current mode 55 with the previous mode: 0.000000000 Overlap of current mode 56 with the previous mode: 0.000000000 Overlap of current mode 57 with the previous mode: 0.000000000 Overlap of current mode 58 with the previous mode: 0.000000000 Overlap of current mode 59 with the previous mode: 0.000000000 Overlap of current mode 60 with the previous mode: 0.000000000 Overlap of current mode 61 with the previous mode: 0.000000000 Overlap of current mode 62 with the previous mode: 0.000000000 Overlap of current mode 63 with the previous mode: 0.000000000 Overlap of current mode 64 with the previous mode: 0.000000000 Overlap of current mode 65 with the previous mode: 0.000000000 Overlap of current mode 66 with the previous mode: 0.000000000 Overlap of current mode 67 with the previous mode: 0.000000000 Overlap of current mode 68 with the previous mode: 0.000000000 Overlap of current mode 69 with the previous mode: 0.000000000 Overlap of current mode 70 with the previous mode: 0.000000000 Overlap of current mode 71 with the previous mode: 0.000000000 Overlap of current mode 72 with the previous mode: 0.000000000 Overlap of current mode 73 with the previous mode: 0.000000000 Overlap of current mode 74 with the previous mode: 0.000000000 Overlap of current mode 75 with the previous mode: 0.000000000 Overlap of current mode 76 with the previous mode: 0.000000000 Overlap of current mode 77 with the previous mode: 0.000000000 Overlap of current mode 78 with the previous mode: 0.000000000 Overlap of current mode 79 with the previous mode: 0.000000000 Overlap of current mode 80 with the previous mode: 0.000000000 Overlap of current mode 81 with the previous mode: 0.000000000 Overlap of current mode 82 with the previous mode: 0.000000000 Overlap of current mode 83 with the previous mode: 0.000000000 Overlap of current mode 84 with the previous mode: 0.000000000 Overlap of current mode 85 with the previous mode: 0.000000000 Overlap of current mode 86 with the previous mode: 0.000000000 Overlap of current mode 87 with the previous mode: 0.000000000 Overlap of current mode 88 with the previous mode: 0.000000000 Overlap of current mode 89 with the previous mode: 0.000000000 Overlap of current mode 90 with the previous mode: 0.000000000 Overlap of current mode 91 with the previous mode: 0.000000000 Overlap of current mode 92 with the previous mode: 0.000000000 Overlap of current mode 93 with the previous mode: 0.000000000 Overlap of current mode 94 with the previous mode: 0.000000000 Overlap of current mode 95 with the previous mode: 0.000000000 Overlap of current mode 96 with the previous mode: 0.000000000 Overlap of current mode 97 with the previous mode: 0.000000000 Overlap of current mode 98 with the previous mode: 0.000000000 Overlap of current mode 99 with the previous mode: 0.000000000 Overlap of current mode 100 with the previous mode: 0.000000000 Overlap of current mode 101 with the previous mode: 0.000000000 Overlap of current mode 102 with the previous mode: 0.000000000 Overlap of current mode 103 with the previous mode: 0.000000000 Overlap of current mode 104 with the previous mode: 0.000000000 Overlap of current mode 105 with the previous mode: 0.000000000 Overlap of current mode 106 with the previous mode: 0.000000000 Overlap of current mode 107 with the previous mode: 0.000000000 Overlap of current mode 108 with the previous mode: 0.000000000 Overlap of current mode 109 with the previous mode: 0.000000000 Overlap of current mode 110 with the previous mode: 0.000000000 Overlap of current mode 111 with the previous mode: 0.000000000 Overlap of current mode 112 with the previous mode: 0.000000000 Overlap of current mode 113 with the previous mode: 0.000000000 Overlap of current mode 114 with the previous mode: 0.000000000 Overlap of current mode 115 with the previous mode: 0.000000000 Overlap of current mode 116 with the previous mode: 0.000000000 Overlap of current mode 117 with the previous mode: 0.000000000 Overlap of current mode 118 with the previous mode: 0.000000000 Overlap of current mode 119 with the previous mode: 0.000000000 Overlap of current mode 120 with the previous mode: 0.000000000 Overlap of current mode 121 with the previous mode: 0.000000000 Overlap of current mode 122 with the previous mode: 0.000000000 Overlap of current mode 123 with the previous mode: 0.000000000 Overlap of current mode 124 with the previous mode: 0.000000000 Overlap of current mode 125 with the previous mode: 0.000000000 Overlap of current mode 126 with the previous mode: 0.000000000 Overlap of current mode 127 with the previous mode: 0.000000000 Overlap of current mode 128 with the previous mode: 0.000000000 Overlap of current mode 129 with the previous mode: 0.000000000 Overlap of current mode 130 with the previous mode: 0.000000000 Overlap of current mode 131 with the previous mode: 0.000000000 Overlap of current mode 132 with the previous mode: 0.000000000 Overlap of current mode 133 with the previous mode: 0.000000000 Overlap of current mode 134 with the previous mode: 0.000000000 Overlap of current mode 135 with the previous mode: 0.000000000 Overlap of current mode 136 with the previous mode: 0.000000000 Overlap of current mode 137 with the previous mode: 0.000000000 Overlap of current mode 138 with the previous mode: 0.000000000 Overlap of current mode 139 with the previous mode: 0.000000000 Overlap of current mode 140 with the previous mode: 0.000000000 Overlap of current mode 141 with the previous mode: 0.000000000 Overlap of current mode 142 with the previous mode: 0.000000000 Overlap of current mode 143 with the previous mode: 0.000000000 Overlap of current mode 144 with the previous mode: 0.000000000 Overlap of current mode 145 with the previous mode: 0.000000000 Overlap of current mode 146 with the previous mode: 0.000000000 Overlap of current mode 147 with the previous mode: 0.000000000 Overlap of current mode 148 with the previous mode: 0.000000000 Overlap of current mode 149 with the previous mode: 0.000000000 Overlap of current mode 150 with the previous mode: 0.000000000 Overlap of current mode 151 with the previous mode: 0.000000000 Overlap of current mode 152 with the previous mode: 0.000000000 Overlap of current mode 153 with the previous mode: 0.000000000 Overlap of current mode 154 with the previous mode: 0.000000000 Overlap of current mode 155 with the previous mode: 0.000000000 Overlap of current mode 156 with the previous mode: 0.000000000 Overlap of current mode 157 with the previous mode: 0.000000000 Overlap of current mode 158 with the previous mode: 0.000000000 Overlap of current mode 159 with the previous mode: 0.000000000 Overlap of current mode 160 with the previous mode: 0.000000000 Overlap of current mode 161 with the previous mode: 0.000000000 Overlap of current mode 162 with the previous mode: 0.000000000 Overlap of current mode 163 with the previous mode: 0.000000000 Overlap of current mode 164 with the previous mode: 0.000000000 Overlap of current mode 165 with the previous mode: 0.000000000 Overlap of current mode 166 with the previous mode: 0.000000000 Overlap of current mode 167 with the previous mode: 0.000000000 Overlap of current mode 168 with the previous mode: 0.000000000 Overlap of current mode 169 with the previous mode: 0.000000000 Overlap of current mode 170 with the previous mode: 0.000000000 Overlap of current mode 171 with the previous mode: 0.000000000 Overlap of current mode 172 with the previous mode: 0.000000000 Overlap of current mode 173 with the previous mode: 0.000000000 Overlap of current mode 174 with the previous mode: 0.000000000 Overlap of current mode 175 with the previous mode: 0.000000000 Overlap of current mode 176 with the previous mode: 0.000000000 Overlap of current mode 177 with the previous mode: 0.000000000 Overlap of current mode 178 with the previous mode: 0.000000000 Overlap of current mode 179 with the previous mode: 0.000000000 Overlap of current mode 180 with the previous mode: 0.000000000 Overlap of current mode 181 with the previous mode: 0.000000000 Overlap of current mode 182 with the previous mode: 0.000000000 Overlap of current mode 183 with the previous mode: 0.000000000 Overlap of current mode 184 with the previous mode: 0.000000000 Overlap of current mode 185 with the previous mode: 0.000000000 Overlap of current mode 186 with the previous mode: 0.000000000 Overlap of current mode 187 with the previous mode: 0.000000000 Overlap of current mode 188 with the previous mode: 0.000000000 Overlap of current mode 189 with the previous mode: 0.000000000 Overlap of current mode 190 with the previous mode: 0.000000000 Overlap of current mode 191 with the previous mode: 0.000000000 Overlap of current mode 192 with the previous mode: 0.000000000 Overlap of current mode 193 with the previous mode: 0.000000000 Overlap of current mode 194 with the previous mode: 0.000000000 Overlap of current mode 195 with the previous mode: 0.000000000 Overlap of current mode 196 with the previous mode: 0.000000000 Overlap of current mode 197 with the previous mode: 0.000000000 Overlap of current mode 198 with the previous mode: 0.000000000 Overlap of current mode 199 with the previous mode: 0.000000000 Overlap of current mode 200 with the previous mode: 0.000000000 Overlap of current mode 201 with the previous mode: 0.000000000 Overlap of current mode 202 with the previous mode: 0.000000000 Overlap of current mode 203 with the previous mode: 0.000000000 Overlap of current mode 204 with the previous mode: 0.000000000 Overlap of current mode 205 with the previous mode: 0.000000000 Overlap of current mode 206 with the previous mode: 0.000000000 Overlap of current mode 207 with the previous mode: 0.000000000 Overlap of current mode 208 with the previous mode: 0.000000000 Overlap of current mode 209 with the previous mode: 0.000000000 Overlap of current mode 210 with the previous mode: 0.000000000 Overlap of current mode 211 with the previous mode: 0.000000000 Overlap of current mode 212 with the previous mode: 0.000000000 Overlap of current mode 213 with the previous mode: 0.000000000 Overlap of current mode 214 with the previous mode: 0.000000000 Overlap of current mode 215 with the previous mode: 0.000000000 Overlap of current mode 216 with the previous mode: 0.000000000 Overlap of current mode 217 with the previous mode: 0.000000000 Overlap of current mode 218 with the previous mode: 0.000000000 Overlap of current mode 219 with the previous mode: 0.000000000 Overlap of current mode 220 with the previous mode: 0.000000000 Overlap of current mode 221 with the previous mode: 0.000000000 Overlap of current mode 222 with the previous mode: 0.000000000 Overlap of current mode 223 with the previous mode: 0.000000000 Overlap of current mode 224 with the previous mode: 0.000000000 Overlap of current mode 225 with the previous mode: 0.000000000 Overlap of current mode 226 with the previous mode: 0.000000000 Overlap of current mode 227 with the previous mode: 0.000000000 Overlap of current mode 228 with the previous mode: 0.000000000 Overlap of current mode 229 with the previous mode: 0.000000000 Overlap of current mode 230 with the previous mode: 0.000000000 Overlap of current mode 231 with the previous mode: 0.000000000 Overlap of current mode 232 with the previous mode: 0.000000000 Overlap of current mode 233 with the previous mode: 0.000000000 Overlap of current mode 234 with the previous mode: 0.000000000 Overlap of current mode 235 with the previous mode: 0.000000000 Overlap of current mode 236 with the previous mode: 0.000000000 Overlap of current mode 237 with the previous mode: 0.000000000 Overlap of current mode 238 with the previous mode: 0.000000000 Overlap of current mode 239 with the previous mode: 0.000000000 Overlap of current mode 240 with the previous mode: 0.000000000 Overlap of current mode 241 with the previous mode: 0.000000000 Overlap of current mode 242 with the previous mode: 0.000000000 Overlap of current mode 243 with the previous mode: 0.000000000 Overlap of current mode 244 with the previous mode: 0.000000000 Overlap of current mode 245 with the previous mode: 0.000000000 Overlap of current mode 246 with the previous mode: 0.000000000 Overlap of current mode 247 with the previous mode: 0.000000000 Overlap of current mode 248 with the previous mode: 0.000000000 Overlap of current mode 249 with the previous mode: 0.000000000 Overlap of current mode 250 with the previous mode: 0.000000000 Overlap of current mode 251 with the previous mode: 0.000000000 Overlap of current mode 252 with the previous mode: 0.000000000 Overlap of current mode 253 with the previous mode: 0.000000000 Overlap of current mode 254 with the previous mode: 0.000000000 Overlap of current mode 255 with the previous mode: 0.000000000 Overlap of current mode 256 with the previous mode: 0.000000000 Overlap of current mode 257 with the previous mode: 0.000000000 Overlap of current mode 258 with the previous mode: 0.000000000 Overlap of current mode 259 with the previous mode: 0.000000000 Overlap of current mode 260 with the previous mode: 0.000000000 Overlap of current mode 261 with the previous mode: 0.000000000 Overlap of current mode 262 with the previous mode: 0.000000000 Overlap of current mode 263 with the previous mode: 0.000000000 Overlap of current mode 264 with the previous mode: 0.000000000 Overlap of current mode 265 with the previous mode: 0.000000000 Overlap of current mode 266 with the previous mode: 0.000000000 Overlap of current mode 267 with the previous mode: 0.000000000 Overlap of current mode 268 with the previous mode: 0.000000000 Overlap of current mode 269 with the previous mode: 0.000000000 Overlap of current mode 270 with the previous mode: 0.000000000 Overlap of current mode 271 with the previous mode: 0.000000000 Overlap of current mode 272 with the previous mode: 0.000000000 Overlap of current mode 273 with the previous mode: 0.000000000 Overlap of current mode 274 with the previous mode: 0.000000000 Overlap of current mode 275 with the previous mode: 0.000000000 Overlap of current mode 276 with the previous mode: 0.000000000 Overlap of current mode 277 with the previous mode: 0.000000000 Overlap of current mode 278 with the previous mode: 0.000000000 Overlap of current mode 279 with the previous mode: 0.000000000 Overlap of current mode 280 with the previous mode: 0.000000000 Overlap of current mode 281 with the previous mode: 0.000000000 Overlap of current mode 282 with the previous mode: 0.000000000 Overlap of current mode 283 with the previous mode: 0.000000000 Overlap of current mode 284 with the previous mode: 0.000000000 Overlap of current mode 285 with the previous mode: 0.000000000 Overlap of current mode 286 with the previous mode: 0.000000000 Overlap of current mode 287 with the previous mode: 0.000000000 Overlap of current mode 288 with the previous mode: 0.000000000 Overlap of current mode 289 with the previous mode: 0.000000000 Overlap of current mode 290 with the previous mode: 0.000000000 Overlap of current mode 291 with the previous mode: 0.000000000 Overlap of current mode 292 with the previous mode: 0.000000000 Overlap of current mode 293 with the previous mode: 0.000000000 Overlap of current mode 294 with the previous mode: 0.000000000 Overlap of current mode 295 with the previous mode: 0.000000000 Overlap of current mode 296 with the previous mode: 0.000000000 Overlap of current mode 297 with the previous mode: 0.000000000 Overlap of current mode 298 with the previous mode: 0.000000000 Overlap of current mode 299 with the previous mode: 0.000000000 Overlap of current mode 300 with the previous mode: 0.000000000 Overlap of current mode 301 with the previous mode: 0.000000000 Overlap of current mode 302 with the previous mode: 0.000000000 Overlap of current mode 303 with the previous mode: 0.000000000 Overlap of current mode with the previous mode: 1.000000000 Searching for lambda that maximizes along mode: 1 TS mode is mode number 1 with eigenvalue 0.00081161 and components: 1. 0.00008364 2. 0.00021462 3. -0.00039637 4. 0.00133099 5. 0.00036300 6. -0.00007496 7. -0.02221223 8. 0.04393568 9. 0.02789462 10. 0.00018579 11. -0.00057678 12. 0.00089310 13. 0.01374801 14. 0.00579808 15. 0.00083377 16. -0.04335858 17. -0.03089512 18. 0.00228816 19. 0.00038869 20. -0.00148283 21. -0.00019596 22. 0.00049030 23. 0.00012298 24. 0.00003593 25. -0.00013323 26. 0.00002264 27. -0.00019508 28. -0.00010629 29. 0.00022344 30. -0.00042973 31. 0.00023755 32. 0.00089610 33. 0.00104725 34. 0.00123972 35. -0.00044483 36. -0.00365249 37. -0.00363740 38. 0.00019143 39. 0.00035670 40. -0.00100396 41. 0.00002966 42. -0.00070913 43. -0.00003474 44. -0.00041040 45. -0.00130675 46. -0.00057868 47. -0.00035352 48. 0.38194959 49. -0.37194989 50. 0.00521940 51. 0.00094047 52. -0.00091090 53. -0.00003296 54. 0.00106455 55. -0.00025558 56. 0.00024590 57. -0.00007770 58. 0.00018532 59. -0.00009890 60. 0.00119777 61. -0.00063290 62. -0.00050416 63. 0.00009677 64. -0.00072273 65. -0.00160349 66. 0.00212550 67. -0.00059900 68. 0.00071183 69. -0.00151555 70. 0.00005338 71. 0.00127674 72. 0.00050936 73. 0.00051983 74. -0.00083839 75. 0.00265664 76. -0.00050767 77. 0.00085227 78. -0.00195619 79. -0.00041862 80. -0.00075324 81. -0.00239888 82. 0.00289069 83. -0.00039216 84. 0.00007711 85. 0.00171681 86. -0.00213792 87. -0.01103576 88. 0.00467231 89. -0.01915582 90. 0.05382162 91. -0.02873593 92. 0.00386346 93. -0.00823253 94. 0.02396643 95. -0.00701791 96. -0.01118412 97. -0.00104153 98. 0.00310002 99. -0.02362284 100. 0.23819143 101. 0.04290934 102. -0.09547633 103. -0.00798421 104. 0.00632179 105. -0.01614250 106. -0.01142272 107. 0.01504538 108. 0.00244101 109. -0.00787680 110. 0.02156009 111. -0.00089059 112. -0.00745743 113. -0.00044441 114. 0.00321140 115. 0.00229573 116. 0.00339128 117. 0.00524084 118. -0.00055754 119. -0.00468801 120. 0.00267333 121. -0.00241827 122. -0.00065854 123. 0.00477610 124. -0.00005404 125. 0.00934934 126. -0.02993725 127. 0.01384646 128. -0.00024299 129. 0.00810858 130. -0.00187957 131. -0.01260390 132. 0.00340324 133. 0.00437888 134. -0.00145560 135. 0.00095558 136. 0.00165011 137. -0.00918325 138. 0.00463449 139. -0.00405777 140. 0.00609221 141. -0.03109042 142. 0.00891235 143. 0.07517559 144. -0.23522581 145. -0.01069946 146. 0.01708269 147. -0.01002954 148. 0.00949694 149. 0.01469984 150. 0.00192503 151. 0.00334483 152. -0.02262571 153. 0.00118454 154. 0.00350985 155. -0.00481366 156. 0.00316983 157. 0.00098495 158. -0.00411417 159. 0.00124899 160. -0.00097871 161. -0.00281639 162. 0.00321311 163. -0.00275465 164. 0.00211821 165. 0.00253940 166. 0.00441303 167. 0.00004426 168. -0.00200751 169. 0.00013868 170. -0.00452489 171. -0.00296562 172. -0.00275047 173. 0.00702662 174. -0.00129297 175. 0.00556912 176. 0.04087724 177. 0.04848031 178. 0.03995617 179. 0.04033795 180. 0.04901959 181. -0.00815937 182. -0.00889936 183. -0.00747669 184. -0.00855096 185. -0.00997364 186. -0.00673670 187. -0.00551470 188. -0.00810427 189. -0.00437722 190. -0.00552896 191. -0.00809001 192. -0.00695253 193. 0.00206607 194. 0.00240325 195. 0.00063993 196. 0.00244221 197. 0.00097711 198. 0.00101607 199. -0.04674479 200. 0.00255410 201. 0.00572853 202. 0.00553391 203. -0.04991921 204. -0.04693941 205. -0.06068342 206. -0.05815298 207. -0.06731700 208. -0.07809860 209. -0.04990182 210. -0.07556816 211. -0.11809121 212. -0.09395026 213. 0.05602736 214. 0.08348038 215. 0.10762132 216. -0.14554423 217. -0.10128429 218. 0.19943168 219. -0.00468376 220. -0.10619900 221. 0.19451697 222. -0.00959848 223. -0.04857534 224. -0.05960332 225. -0.04647052 226. -0.05298464 227. -0.06401262 228. -0.04206122 229. -0.02225165 230. -0.01717651 231. -0.01845143 232. -0.01862685 233. -0.02242706 234. -0.01735193 235. 0.00108047 236. 0.00555319 237. 0.00468448 238. 0.00354606 239. 0.00801879 240. 0.00715008 241. 0.00691753 242. 0.01308604 243. 0.00748720 244. 0.01369990 245. 0.01986841 246. 0.01426957 247. 0.00202995 248. -0.02916755 249. -0.02642622 250. -0.00544225 251. -0.03663975 252. -0.03389843 253. -0.08988484 254. -0.07696907 255. 0.12396905 256. 0.13688483 257. 0.14733894 258. 0.18416936 259. -0.02271540 260. 0.18427366 261. -0.06651496 262. -0.03812041 263. -0.24500517 264. -0.03801611 265. 0.17134701 266. 0.09288003 267. -0.11890701 268. 0.17723094 269. 0.09876396 270. -0.11302308 271. 0.02967674 272. 0.02815624 273. 0.00787941 274. 0.03170504 275. 0.03018454 276. 0.00990771 277. 0.02297989 278. 0.01775851 279. 0.02001980 280. 0.02463701 281. 0.01941562 282. 0.02167692 283. 0.04291539 284. -0.01482140 285. -0.01512051 286. 0.04394044 287. -0.01379635 288. -0.01409545 289. 0.00891090 290. 0.01452694 291. 0.01337719 292. -0.00335608 293. -0.00456332 294. -0.00190678 295. 0.00241051 296. 0.00120326 297. 0.01795354 298. 0.00385981 299. 0.01348725 300. 0.01910329 301. 0.02437017 302. 0.05989625 303. -0.04170301 304. -0.08352418 Lambda that maximizes along the TS mode: 0.00092996 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00069364 step = -0.05001271 In cycle 2: lambdaN = -0.00068121 step = -0.00001243 In cycle 3: lambdaN = -0.00065722 step = -0.00002399 In cycle 4: lambdaN = -0.00061267 step = -0.00004454 In cycle 5: lambdaN = -0.00053695 step = -0.00007572 In cycle 6: lambdaN = -0.00043212 step = -0.00010484 In cycle 7: lambdaN = -0.00034057 step = -0.00009155 In cycle 8: lambdaN = -0.00030834 step = -0.00003223 In cycle 9: lambdaN = -0.00030600 step = -0.00000235 In cycle 10: lambdaN = -0.00030599 step = -0.00000001 In cycle 11: lambdaN = -0.00030599 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0503 fct2 99990.0507 fct3 0.0000 lambda1 -0.0507 lambda2 -99990.0507 Using lambda anyway Hessian diagonal increased by 0.0038 Overlap of current mode 0 with the previous mode: 0.000000000 Overlap of current mode 1 with the previous mode: 1.000000000 Overlap of current mode 2 with the previous mode: 0.000000000 Overlap of current mode 3 with the previous mode: 0.000000000 Overlap of current mode 4 with the previous mode: 0.000000000 Overlap of current mode 5 with the previous mode: 0.000000000 Overlap of current mode 6 with the previous mode: 0.000000000 Overlap of current mode 7 with the previous mode: 0.000000000 Overlap of current mode 8 with the previous mode: 0.000000000 Overlap of current mode 9 with the previous mode: 0.000000000 Overlap of current mode 10 with the previous mode: 0.000000000 Overlap of current mode 11 with the previous mode: 0.000000000 Overlap of current mode 12 with the previous mode: 0.000000000 Overlap of current mode 13 with the previous mode: 0.000000000 Overlap of current mode 14 with the previous mode: 0.000000000 Overlap of current mode 15 with the previous mode: 0.000000000 Overlap of current mode 16 with the previous mode: 0.000000000 Overlap of current mode 17 with the previous mode: 0.000000000 Overlap of current mode 18 with the previous mode: 0.000000000 Overlap of current mode 19 with the previous mode: 0.000000000 Overlap of current mode 20 with the previous mode: 0.000000000 Overlap of current mode 21 with the previous mode: 0.000000000 Overlap of current mode 22 with the previous mode: 0.000000000 Overlap of current mode 23 with the previous mode: 0.000000000 Overlap of current mode 24 with the previous mode: 0.000000000 Overlap of current mode 25 with the previous mode: 0.000000000 Overlap of current mode 26 with the previous mode: 0.000000000 Overlap of current mode 27 with the previous mode: 0.000000000 Overlap of current mode 28 with the previous mode: 0.000000000 Overlap of current mode 29 with the previous mode: 0.000000000 Overlap of current mode 30 with the previous mode: 0.000000000 Overlap of current mode 31 with the previous mode: 0.000000000 Overlap of current mode 32 with the previous mode: 0.000000000 Overlap of current mode 33 with the previous mode: 0.000000000 Overlap of current mode 34 with the previous mode: 0.000000000 Overlap of current mode 35 with the previous mode: 0.000000000 Overlap of current mode 36 with the previous mode: 0.000000000 Overlap of current mode 37 with the previous mode: 0.000000000 Overlap of current mode 38 with the previous mode: 0.000000000 Overlap of current mode 39 with the previous mode: 0.000000000 Overlap of current mode 40 with the previous mode: 0.000000000 Overlap of current mode 41 with the previous mode: 0.000000000 Overlap of current mode 42 with the previous mode: 0.000000000 Overlap of current mode 43 with the previous mode: 0.000000000 Overlap of current mode 44 with the previous mode: 0.000000000 Overlap of current mode 45 with the previous mode: 0.000000000 Overlap of current mode 46 with the previous mode: 0.000000000 Overlap of current mode 47 with the previous mode: 0.000000000 Overlap of current mode 48 with the previous mode: 0.000000000 Overlap of current mode 49 with the previous mode: 0.000000000 Overlap of current mode 50 with the previous mode: 0.000000000 Overlap of current mode 51 with the previous mode: 0.000000000 Overlap of current mode 52 with the previous mode: 0.000000000 Overlap of current mode 53 with the previous mode: 0.000000000 Overlap of current mode 54 with the previous mode: 0.000000000 Overlap of current mode 55 with the previous mode: 0.000000000 Overlap of current mode 56 with the previous mode: 0.000000000 Overlap of current mode 57 with the previous mode: 0.000000000 Overlap of current mode 58 with the previous mode: 0.000000000 Overlap of current mode 59 with the previous mode: 0.000000000 Overlap of current mode 60 with the previous mode: 0.000000000 Overlap of current mode 61 with the previous mode: 0.000000000 Overlap of current mode 62 with the previous mode: 0.000000000 Overlap of current mode 63 with the previous mode: 0.000000000 Overlap of current mode 64 with the previous mode: 0.000000000 Overlap of current mode 65 with the previous mode: 0.000000000 Overlap of current mode 66 with the previous mode: 0.000000000 Overlap of current mode 67 with the previous mode: 0.000000000 Overlap of current mode 68 with the previous mode: 0.000000000 Overlap of current mode 69 with the previous mode: 0.000000000 Overlap of current mode 70 with the previous mode: 0.000000000 Overlap of current mode 71 with the previous mode: 0.000000000 Overlap of current mode 72 with the previous mode: 0.000000000 Overlap of current mode 73 with the previous mode: 0.000000000 Overlap of current mode 74 with the previous mode: 0.000000000 Overlap of current mode 75 with the previous mode: 0.000000000 Overlap of current mode 76 with the previous mode: 0.000000000 Overlap of current mode 77 with the previous mode: 0.000000000 Overlap of current mode 78 with the previous mode: 0.000000000 Overlap of current mode 79 with the previous mode: 0.000000000 Overlap of current mode 80 with the previous mode: 0.000000000 Overlap of current mode 81 with the previous mode: 0.000000000 Overlap of current mode 82 with the previous mode: 0.000000000 Overlap of current mode 83 with the previous mode: 0.000000000 Overlap of current mode 84 with the previous mode: 0.000000000 Overlap of current mode 85 with the previous mode: 0.000000000 Overlap of current mode 86 with the previous mode: 0.000000000 Overlap of current mode 87 with the previous mode: 0.000000000 Overlap of current mode 88 with the previous mode: 0.000000000 Overlap of current mode 89 with the previous mode: 0.000000000 Overlap of current mode 90 with the previous mode: 0.000000000 Overlap of current mode 91 with the previous mode: 0.000000000 Overlap of current mode 92 with the previous mode: 0.000000000 Overlap of current mode 93 with the previous mode: 0.000000000 Overlap of current mode 94 with the previous mode: 0.000000000 Overlap of current mode 95 with the previous mode: 0.000000000 Overlap of current mode 96 with the previous mode: 0.000000000 Overlap of current mode 97 with the previous mode: 0.000000000 Overlap of current mode 98 with the previous mode: 0.000000000 Overlap of current mode 99 with the previous mode: 0.000000000 Overlap of current mode 100 with the previous mode: 0.000000000 Overlap of current mode 101 with the previous mode: 0.000000000 Overlap of current mode 102 with the previous mode: 0.000000000 Overlap of current mode 103 with the previous mode: 0.000000000 Overlap of current mode 104 with the previous mode: 0.000000000 Overlap of current mode 105 with the previous mode: 0.000000000 Overlap of current mode 106 with the previous mode: 0.000000000 Overlap of current mode 107 with the previous mode: 0.000000000 Overlap of current mode 108 with the previous mode: 0.000000000 Overlap of current mode 109 with the previous mode: 0.000000000 Overlap of current mode 110 with the previous mode: 0.000000000 Overlap of current mode 111 with the previous mode: 0.000000000 Overlap of current mode 112 with the previous mode: 0.000000000 Overlap of current mode 113 with the previous mode: 0.000000000 Overlap of current mode 114 with the previous mode: 0.000000000 Overlap of current mode 115 with the previous mode: 0.000000000 Overlap of current mode 116 with the previous mode: 0.000000000 Overlap of current mode 117 with the previous mode: 0.000000000 Overlap of current mode 118 with the previous mode: 0.000000000 Overlap of current mode 119 with the previous mode: 0.000000000 Overlap of current mode 120 with the previous mode: 0.000000000 Overlap of current mode 121 with the previous mode: 0.000000000 Overlap of current mode 122 with the previous mode: 0.000000000 Overlap of current mode 123 with the previous mode: 0.000000000 Overlap of current mode 124 with the previous mode: 0.000000000 Overlap of current mode 125 with the previous mode: 0.000000000 Overlap of current mode 126 with the previous mode: 0.000000000 Overlap of current mode 127 with the previous mode: 0.000000000 Overlap of current mode 128 with the previous mode: 0.000000000 Overlap of current mode 129 with the previous mode: 0.000000000 Overlap of current mode 130 with the previous mode: 0.000000000 Overlap of current mode 131 with the previous mode: 0.000000000 Overlap of current mode 132 with the previous mode: 0.000000000 Overlap of current mode 133 with the previous mode: 0.000000000 Overlap of current mode 134 with the previous mode: 0.000000000 Overlap of current mode 135 with the previous mode: 0.000000000 Overlap of current mode 136 with the previous mode: 0.000000000 Overlap of current mode 137 with the previous mode: 0.000000000 Overlap of current mode 138 with the previous mode: 0.000000000 Overlap of current mode 139 with the previous mode: 0.000000000 Overlap of current mode 140 with the previous mode: 0.000000000 Overlap of current mode 141 with the previous mode: 0.000000000 Overlap of current mode 142 with the previous mode: 0.000000000 Overlap of current mode 143 with the previous mode: 0.000000000 Overlap of current mode 144 with the previous mode: 0.000000000 Overlap of current mode 145 with the previous mode: 0.000000000 Overlap of current mode 146 with the previous mode: 0.000000000 Overlap of current mode 147 with the previous mode: 0.000000000 Overlap of current mode 148 with the previous mode: 0.000000000 Overlap of current mode 149 with the previous mode: 0.000000000 Overlap of current mode 150 with the previous mode: 0.000000000 Overlap of current mode 151 with the previous mode: 0.000000000 Overlap of current mode 152 with the previous mode: 0.000000000 Overlap of current mode 153 with the previous mode: 0.000000000 Overlap of current mode 154 with the previous mode: 0.000000000 Overlap of current mode 155 with the previous mode: 0.000000000 Overlap of current mode 156 with the previous mode: 0.000000000 Overlap of current mode 157 with the previous mode: 0.000000000 Overlap of current mode 158 with the previous mode: 0.000000000 Overlap of current mode 159 with the previous mode: 0.000000000 Overlap of current mode 160 with the previous mode: 0.000000000 Overlap of current mode 161 with the previous mode: 0.000000000 Overlap of current mode 162 with the previous mode: 0.000000000 Overlap of current mode 163 with the previous mode: 0.000000000 Overlap of current mode 164 with the previous mode: 0.000000000 Overlap of current mode 165 with the previous mode: 0.000000000 Overlap of current mode 166 with the previous mode: 0.000000000 Overlap of current mode 167 with the previous mode: 0.000000000 Overlap of current mode 168 with the previous mode: 0.000000000 Overlap of current mode 169 with the previous mode: 0.000000000 Overlap of current mode 170 with the previous mode: 0.000000000 Overlap of current mode 171 with the previous mode: 0.000000000 Overlap of current mode 172 with the previous mode: 0.000000000 Overlap of current mode 173 with the previous mode: 0.000000000 Overlap of current mode 174 with the previous mode: 0.000000000 Overlap of current mode 175 with the previous mode: 0.000000000 Overlap of current mode 176 with the previous mode: 0.000000000 Overlap of current mode 177 with the previous mode: 0.000000000 Overlap of current mode 178 with the previous mode: 0.000000000 Overlap of current mode 179 with the previous mode: 0.000000000 Overlap of current mode 180 with the previous mode: 0.000000000 Overlap of current mode 181 with the previous mode: 0.000000000 Overlap of current mode 182 with the previous mode: 0.000000000 Overlap of current mode 183 with the previous mode: 0.000000000 Overlap of current mode 184 with the previous mode: 0.000000000 Overlap of current mode 185 with the previous mode: 0.000000000 Overlap of current mode 186 with the previous mode: 0.000000000 Overlap of current mode 187 with the previous mode: 0.000000000 Overlap of current mode 188 with the previous mode: 0.000000000 Overlap of current mode 189 with the previous mode: 0.000000000 Overlap of current mode 190 with the previous mode: 0.000000000 Overlap of current mode 191 with the previous mode: 0.000000000 Overlap of current mode 192 with the previous mode: 0.000000000 Overlap of current mode 193 with the previous mode: 0.000000000 Overlap of current mode 194 with the previous mode: 0.000000000 Overlap of current mode 195 with the previous mode: 0.000000000 Overlap of current mode 196 with the previous mode: 0.000000000 Overlap of current mode 197 with the previous mode: 0.000000000 Overlap of current mode 198 with the previous mode: 0.000000000 Overlap of current mode 199 with the previous mode: 0.000000000 Overlap of current mode 200 with the previous mode: 0.000000000 Overlap of current mode 201 with the previous mode: 0.000000000 Overlap of current mode 202 with the previous mode: 0.000000000 Overlap of current mode 203 with the previous mode: 0.000000000 Overlap of current mode 204 with the previous mode: 0.000000000 Overlap of current mode 205 with the previous mode: 0.000000000 Overlap of current mode 206 with the previous mode: 0.000000000 Overlap of current mode 207 with the previous mode: 0.000000000 Overlap of current mode 208 with the previous mode: 0.000000000 Overlap of current mode 209 with the previous mode: 0.000000000 Overlap of current mode 210 with the previous mode: 0.000000000 Overlap of current mode 211 with the previous mode: 0.000000000 Overlap of current mode 212 with the previous mode: 0.000000000 Overlap of current mode 213 with the previous mode: 0.000000000 Overlap of current mode 214 with the previous mode: 0.000000000 Overlap of current mode 215 with the previous mode: 0.000000000 Overlap of current mode 216 with the previous mode: 0.000000000 Overlap of current mode 217 with the previous mode: 0.000000000 Overlap of current mode 218 with the previous mode: 0.000000000 Overlap of current mode 219 with the previous mode: 0.000000000 Overlap of current mode 220 with the previous mode: 0.000000000 Overlap of current mode 221 with the previous mode: 0.000000000 Overlap of current mode 222 with the previous mode: 0.000000000 Overlap of current mode 223 with the previous mode: 0.000000000 Overlap of current mode 224 with the previous mode: 0.000000000 Overlap of current mode 225 with the previous mode: 0.000000000 Overlap of current mode 226 with the previous mode: 0.000000000 Overlap of current mode 227 with the previous mode: 0.000000000 Overlap of current mode 228 with the previous mode: 0.000000000 Overlap of current mode 229 with the previous mode: 0.000000000 Overlap of current mode 230 with the previous mode: 0.000000000 Overlap of current mode 231 with the previous mode: 0.000000000 Overlap of current mode 232 with the previous mode: 0.000000000 Overlap of current mode 233 with the previous mode: 0.000000000 Overlap of current mode 234 with the previous mode: 0.000000000 Overlap of current mode 235 with the previous mode: 0.000000000 Overlap of current mode 236 with the previous mode: 0.000000000 Overlap of current mode 237 with the previous mode: 0.000000000 Overlap of current mode 238 with the previous mode: 0.000000000 Overlap of current mode 239 with the previous mode: 0.000000000 Overlap of current mode 240 with the previous mode: 0.000000000 Overlap of current mode 241 with the previous mode: 0.000000000 Overlap of current mode 242 with the previous mode: 0.000000000 Overlap of current mode 243 with the previous mode: 0.000000000 Overlap of current mode 244 with the previous mode: 0.000000000 Overlap of current mode 245 with the previous mode: 0.000000000 Overlap of current mode 246 with the previous mode: 0.000000000 Overlap of current mode 247 with the previous mode: 0.000000000 Overlap of current mode 248 with the previous mode: 0.000000000 Overlap of current mode 249 with the previous mode: 0.000000000 Overlap of current mode 250 with the previous mode: 0.000000000 Overlap of current mode 251 with the previous mode: 0.000000000 Overlap of current mode 252 with the previous mode: 0.000000000 Overlap of current mode 253 with the previous mode: 0.000000000 Overlap of current mode 254 with the previous mode: 0.000000000 Overlap of current mode 255 with the previous mode: 0.000000000 Overlap of current mode 256 with the previous mode: 0.000000000 Overlap of current mode 257 with the previous mode: 0.000000000 Overlap of current mode 258 with the previous mode: 0.000000000 Overlap of current mode 259 with the previous mode: 0.000000000 Overlap of current mode 260 with the previous mode: 0.000000000 Overlap of current mode 261 with the previous mode: 0.000000000 Overlap of current mode 262 with the previous mode: 0.000000000 Overlap of current mode 263 with the previous mode: 0.000000000 Overlap of current mode 264 with the previous mode: 0.000000000 Overlap of current mode 265 with the previous mode: 0.000000000 Overlap of current mode 266 with the previous mode: 0.000000000 Overlap of current mode 267 with the previous mode: 0.000000000 Overlap of current mode 268 with the previous mode: 0.000000000 Overlap of current mode 269 with the previous mode: 0.000000000 Overlap of current mode 270 with the previous mode: 0.000000000 Overlap of current mode 271 with the previous mode: 0.000000000 Overlap of current mode 272 with the previous mode: 0.000000000 Overlap of current mode 273 with the previous mode: 0.000000000 Overlap of current mode 274 with the previous mode: 0.000000000 Overlap of current mode 275 with the previous mode: 0.000000000 Overlap of current mode 276 with the previous mode: 0.000000000 Overlap of current mode 277 with the previous mode: 0.000000000 Overlap of current mode 278 with the previous mode: 0.000000000 Overlap of current mode 279 with the previous mode: 0.000000000 Overlap of current mode 280 with the previous mode: 0.000000000 Overlap of current mode 281 with the previous mode: 0.000000000 Overlap of current mode 282 with the previous mode: 0.000000000 Overlap of current mode 283 with the previous mode: 0.000000000 Overlap of current mode 284 with the previous mode: 0.000000000 Overlap of current mode 285 with the previous mode: 0.000000000 Overlap of current mode 286 with the previous mode: 0.000000000 Overlap of current mode 287 with the previous mode: 0.000000000 Overlap of current mode 288 with the previous mode: 0.000000000 Overlap of current mode 289 with the previous mode: 0.000000000 Overlap of current mode 290 with the previous mode: 0.000000000 Overlap of current mode 291 with the previous mode: 0.000000000 Overlap of current mode 292 with the previous mode: 0.000000000 Overlap of current mode 293 with the previous mode: 0.000000000 Overlap of current mode 294 with the previous mode: 0.000000000 Overlap of current mode 295 with the previous mode: 0.000000000 Overlap of current mode 296 with the previous mode: 0.000000000 Overlap of current mode 297 with the previous mode: 0.000000000 Overlap of current mode 298 with the previous mode: 0.000000000 Overlap of current mode 299 with the previous mode: 0.000000000 Overlap of current mode 300 with the previous mode: 0.000000000 Overlap of current mode 301 with the previous mode: 0.000000000 Overlap of current mode 302 with the previous mode: 0.000000000 Overlap of current mode 303 with the previous mode: 0.000000000 Overlap of current mode with the previous mode: 1.000000000 Searching for lambda that maximizes along mode: 1 TS mode is mode number 1 with eigenvalue 0.00464379 and components: 1. 0.00008364 2. 0.00021462 3. -0.00039637 4. 0.00133099 5. 0.00036300 6. -0.00007496 7. -0.02221223 8. 0.04393568 9. 0.02789462 10. 0.00018579 11. -0.00057678 12. 0.00089310 13. 0.01374801 14. 0.00579808 15. 0.00083377 16. -0.04335858 17. -0.03089512 18. 0.00228816 19. 0.00038869 20. -0.00148283 21. -0.00019596 22. 0.00049030 23. 0.00012298 24. 0.00003593 25. -0.00013323 26. 0.00002264 27. -0.00019508 28. -0.00010629 29. 0.00022344 30. -0.00042973 31. 0.00023755 32. 0.00089610 33. 0.00104725 34. 0.00123972 35. -0.00044483 36. -0.00365249 37. -0.00363740 38. 0.00019143 39. 0.00035670 40. -0.00100396 41. 0.00002966 42. -0.00070913 43. -0.00003474 44. -0.00041040 45. -0.00130675 46. -0.00057868 47. -0.00035352 48. 0.38194959 49. -0.37194989 50. 0.00521940 51. 0.00094047 52. -0.00091090 53. -0.00003296 54. 0.00106455 55. -0.00025558 56. 0.00024590 57. -0.00007770 58. 0.00018532 59. -0.00009890 60. 0.00119777 61. -0.00063290 62. -0.00050416 63. 0.00009677 64. -0.00072273 65. -0.00160349 66. 0.00212550 67. -0.00059900 68. 0.00071183 69. -0.00151555 70. 0.00005338 71. 0.00127674 72. 0.00050936 73. 0.00051983 74. -0.00083839 75. 0.00265664 76. -0.00050767 77. 0.00085227 78. -0.00195619 79. -0.00041862 80. -0.00075324 81. -0.00239888 82. 0.00289069 83. -0.00039216 84. 0.00007711 85. 0.00171681 86. -0.00213792 87. -0.01103576 88. 0.00467231 89. -0.01915582 90. 0.05382162 91. -0.02873593 92. 0.00386346 93. -0.00823253 94. 0.02396643 95. -0.00701791 96. -0.01118412 97. -0.00104153 98. 0.00310002 99. -0.02362284 100. 0.23819143 101. 0.04290934 102. -0.09547633 103. -0.00798421 104. 0.00632179 105. -0.01614250 106. -0.01142272 107. 0.01504538 108. 0.00244101 109. -0.00787680 110. 0.02156009 111. -0.00089059 112. -0.00745743 113. -0.00044441 114. 0.00321140 115. 0.00229573 116. 0.00339128 117. 0.00524084 118. -0.00055754 119. -0.00468801 120. 0.00267333 121. -0.00241827 122. -0.00065854 123. 0.00477610 124. -0.00005404 125. 0.00934934 126. -0.02993725 127. 0.01384646 128. -0.00024299 129. 0.00810858 130. -0.00187957 131. -0.01260390 132. 0.00340324 133. 0.00437888 134. -0.00145560 135. 0.00095558 136. 0.00165011 137. -0.00918325 138. 0.00463449 139. -0.00405777 140. 0.00609221 141. -0.03109042 142. 0.00891235 143. 0.07517559 144. -0.23522581 145. -0.01069946 146. 0.01708269 147. -0.01002954 148. 0.00949694 149. 0.01469984 150. 0.00192503 151. 0.00334483 152. -0.02262571 153. 0.00118454 154. 0.00350985 155. -0.00481366 156. 0.00316983 157. 0.00098495 158. -0.00411417 159. 0.00124899 160. -0.00097871 161. -0.00281639 162. 0.00321311 163. -0.00275465 164. 0.00211821 165. 0.00253940 166. 0.00441303 167. 0.00004426 168. -0.00200751 169. 0.00013868 170. -0.00452489 171. -0.00296562 172. -0.00275047 173. 0.00702662 174. -0.00129297 175. 0.00556912 176. 0.04087724 177. 0.04848031 178. 0.03995617 179. 0.04033795 180. 0.04901959 181. -0.00815937 182. -0.00889936 183. -0.00747669 184. -0.00855096 185. -0.00997364 186. -0.00673670 187. -0.00551470 188. -0.00810427 189. -0.00437722 190. -0.00552896 191. -0.00809001 192. -0.00695253 193. 0.00206607 194. 0.00240325 195. 0.00063993 196. 0.00244221 197. 0.00097711 198. 0.00101607 199. -0.04674479 200. 0.00255410 201. 0.00572853 202. 0.00553391 203. -0.04991921 204. -0.04693941 205. -0.06068342 206. -0.05815298 207. -0.06731700 208. -0.07809860 209. -0.04990182 210. -0.07556816 211. -0.11809121 212. -0.09395026 213. 0.05602736 214. 0.08348038 215. 0.10762132 216. -0.14554423 217. -0.10128429 218. 0.19943168 219. -0.00468376 220. -0.10619900 221. 0.19451697 222. -0.00959848 223. -0.04857534 224. -0.05960332 225. -0.04647052 226. -0.05298464 227. -0.06401262 228. -0.04206122 229. -0.02225165 230. -0.01717651 231. -0.01845143 232. -0.01862685 233. -0.02242706 234. -0.01735193 235. 0.00108047 236. 0.00555319 237. 0.00468448 238. 0.00354606 239. 0.00801879 240. 0.00715008 241. 0.00691753 242. 0.01308604 243. 0.00748720 244. 0.01369990 245. 0.01986841 246. 0.01426957 247. 0.00202995 248. -0.02916755 249. -0.02642622 250. -0.00544225 251. -0.03663975 252. -0.03389843 253. -0.08988484 254. -0.07696907 255. 0.12396905 256. 0.13688483 257. 0.14733894 258. 0.18416936 259. -0.02271540 260. 0.18427366 261. -0.06651496 262. -0.03812041 263. -0.24500517 264. -0.03801611 265. 0.17134701 266. 0.09288003 267. -0.11890701 268. 0.17723094 269. 0.09876396 270. -0.11302308 271. 0.02967674 272. 0.02815624 273. 0.00787941 274. 0.03170504 275. 0.03018454 276. 0.00990771 277. 0.02297989 278. 0.01775851 279. 0.02001980 280. 0.02463701 281. 0.01941562 282. 0.02167692 283. 0.04291539 284. -0.01482140 285. -0.01512051 286. 0.04394044 287. -0.01379635 288. -0.01409545 289. 0.00891090 290. 0.01452694 291. 0.01337719 292. -0.00335608 293. -0.00456332 294. -0.00190678 295. 0.00241051 296. 0.00120326 297. 0.01795354 298. 0.00385981 299. 0.01348725 300. 0.01910329 301. 0.02437017 302. 0.05989625 303. -0.04170301 304. -0.08352418 Lambda that maximizes along the TS mode: 0.00466737 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00133378 step = 0.00133378 In cycle 2: lambdaN = -0.00136993 step = 0.00003615 In cycle 3: lambdaN = -0.00136995 step = 0.00000002 In cycle 4: lambdaN = -0.00136995 step = 0.00000000 Lambda that minimizes along all other modes: -0.00136995 Calculated stepsize too large ( 3.1770 > 0.3000). Scaled with 0.0944. The final length of the internal step .... 0.3000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0172061800 Transforming coordinates: Iter 0: RMS(Cart)= 0.0330463199 RMS(Int)= 0.3590198392 done Storing new coordinates .... done The predicted energy change is .... 8.144070072 Previously predicted energy change .... -0.001231051 Actually observed energy change .... -0.001199533 Ratio of predicted to observed change .... 0.974397299 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0011995327 0.0000050000 NO RMS gradient 0.0004118470 0.0001000000 NO MAX gradient 0.0019208441 0.0003000000 NO RMS step 0.0172061800 0.0020000000 NO MAX step 0.0283285486 0.0040000000 NO ........................................................ Max(Bonds) 0.0150 Max(Angles) 1.62 Max(Dihed) 1.62 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3310 -0.000389 -0.0000 1.3309 2. B(C 2,C 1) 1.5232 0.000253 -0.0002 1.5230 3. B(C 3,C 2) 1.5377 -0.000215 0.0004 1.5381 4. B(C 4,C 2) 1.5440 0.000275 -0.0011 1.5429 5. B(C 5,C 4) 1.5326 0.000894 -0.0004 1.5321 6. B(C 6,C 5) 1.5411 0.000641 0.0001 1.5412 7. B(C 7,C 6) 1.5524 -0.000417 0.0150 1.5674 8. B(C 8,C 6) 1.5259 0.000300 -0.0150 1.5109 9. B(C 9,C 8) 1.5101 0.000197 -0.0150 1.4951 10. B(C 10,C 9) 1.5215 0.000321 -0.0002 1.5213 11. B(C 11,C 10) 1.5174 0.000185 0.0003 1.5177 12. B(C 12,C 11) 1.5388 -0.000188 -0.0006 1.5382 13. B(C 13,C 12) 1.5446 -0.000040 -0.0098 1.5349 14. B(C 14,C 12) 1.5346 -0.000296 -0.0039 1.5307 15. B(C 15,C 8) 1.4207 0.000094 -0.0005 1.4202 16. B(C 15,C 12) 1.5366 -0.000762 0.0150 1.5516 17. B(C 16,C 15) 1.5226 -0.000233 0.0150 1.5376 18. B(C 17,C 16) 1.5216 -0.000829 -0.0015 1.5201 19. B(C 18,C 17) 1.5219 -0.000723 -0.0002 1.5217 20. B(C 18,C 6) 1.5480 0.000076 0.0011 1.5491 21. B(C 19,C 18) 1.5269 -0.000605 0.0002 1.5271 22. B(C 19,C 2) 1.5396 -0.001143 -0.0003 1.5393 23. B(H 20,C 0) 1.0941 -0.000024 -0.0001 1.0940 24. B(H 21,C 0) 1.0911 0.000047 -0.0000 1.0911 25. B(H 22,C 1) 1.0963 0.000122 0.0001 1.0964 26. B(H 23,C 3) 1.0995 0.000057 -0.0000 1.0995 27. B(H 24,C 3) 1.1008 -0.000015 0.0001 1.1009 28. B(H 25,C 3) 1.0989 0.000019 0.0001 1.0990 29. B(H 26,C 4) 1.1001 0.000051 -0.0002 1.0999 30. B(H 27,C 4) 1.1012 0.000011 0.0003 1.1015 31. B(H 28,C 5) 1.0999 0.000021 -0.0002 1.0997 32. B(H 29,C 5) 1.1037 0.000041 -0.0006 1.1031 33. B(H 30,C 7) 1.0989 0.000107 -0.0007 1.0982 34. B(H 31,C 7) 1.0993 0.000052 -0.0009 1.0984 35. B(H 32,C 7) 1.0962 -0.000106 0.0004 1.0965 36. B(H 33,C 9) 1.1031 -0.000045 0.0026 1.1057 37. B(H 34,C 9) 1.0988 0.000008 0.0025 1.1013 38. B(H 35,C 10) 1.1034 -0.000087 -0.0001 1.1033 39. B(H 36,C 10) 1.0974 0.000045 -0.0003 1.0971 40. B(H 37,C 11) 1.1032 0.000112 0.0007 1.1039 41. B(H 38,C 11) 1.0991 -0.000021 -0.0000 1.0991 42. B(H 39,C 13) 1.0968 0.000102 0.0005 1.0973 43. B(H 40,C 13) 1.1013 0.000194 -0.0000 1.1013 44. B(H 41,C 13) 1.0988 -0.000120 0.0003 1.0991 45. B(H 42,C 14) 1.0993 0.000028 0.0009 1.1002 46. B(H 43,C 14) 1.1006 -0.000031 0.0004 1.1010 47. B(H 44,C 14) 1.0989 0.000094 0.0002 1.0991 48. B(H 45,C 15) 1.3002 -0.000040 -0.0150 1.2852 0.38 49. B(H 45,C 8) 1.3371 -0.000326 0.0150 1.3521 0.37 50. B(H 46,C 16) 1.1031 0.000118 -0.0037 1.0995 51. B(H 47,C 16) 1.0944 -0.000204 -0.0006 1.0938 52. B(H 48,C 17) 1.1009 -0.000063 0.0006 1.1015 53. B(H 49,C 17) 1.0987 -0.000027 0.0000 1.0987 54. B(H 50,C 18) 1.1071 0.000024 -0.0007 1.1064 55. B(H 51,C 19) 1.1028 0.000020 0.0002 1.1030 56. B(H 52,C 19) 1.1022 0.000019 -0.0002 1.1021 57. A(H 20,C 0,H 21) 116.78 0.000066 0.00 116.78 58. A(C 1,C 0,H 21) 121.06 -0.000249 -0.00 121.06 59. A(C 1,C 0,H 20) 122.16 0.000183 -0.00 122.16 60. A(C 2,C 1,H 22) 116.21 -0.000559 -0.08 116.13 61. A(C 0,C 1,C 2) 125.24 0.001007 0.03 125.27 62. A(C 0,C 1,H 22) 118.54 -0.000447 0.05 118.60 63. A(C 4,C 2,C 19) 109.02 -0.000238 -0.03 108.99 64. A(C 3,C 2,C 4) 110.43 -0.000084 0.06 110.49 65. A(C 1,C 2,C 4) 110.05 0.000673 0.13 110.18 66. A(C 1,C 2,C 3) 108.84 0.000071 -0.19 108.64 67. A(C 3,C 2,C 19) 110.43 0.000306 0.06 110.49 68. A(C 1,C 2,C 19) 108.05 -0.000734 -0.03 108.02 69. A(H 24,C 3,H 25) 107.80 0.000128 0.12 107.92 70. A(H 23,C 3,H 25) 107.57 -0.000077 -0.00 107.57 71. A(H 23,C 3,H 24) 108.00 0.000035 -0.10 107.89 72. A(C 2,C 3,H 23) 110.40 -0.000156 -0.03 110.36 73. A(C 2,C 3,H 25) 110.14 -0.000043 -0.05 110.09 74. A(C 2,C 3,H 24) 112.75 0.000111 0.07 112.83 75. A(C 5,C 4,H 26) 108.77 0.000253 -0.22 108.54 76. A(C 2,C 4,H 27) 108.99 -0.000023 0.04 109.03 77. A(C 2,C 4,C 5) 114.14 0.000323 -0.09 114.05 78. A(C 2,C 4,H 26) 109.38 -0.000262 0.17 109.55 79. A(C 5,C 4,H 27) 109.47 -0.000185 0.05 109.52 80. A(H 26,C 4,H 27) 105.76 -0.000142 0.07 105.83 81. A(C 6,C 5,H 28) 110.46 0.000127 0.17 110.64 82. A(C 4,C 5,C 6) 111.76 -0.000639 -0.19 111.57 83. A(C 4,C 5,H 28) 108.33 -0.000015 0.03 108.36 84. A(C 4,C 5,H 29) 110.11 0.000307 -0.02 110.09 85. A(C 6,C 5,H 29) 109.14 0.000339 -0.14 109.00 86. A(H 28,C 5,H 29) 106.92 -0.000095 0.16 107.09 87. A(C 5,C 6,C 18) 108.12 -0.000355 0.86 108.98 88. A(C 7,C 6,C 18) 112.27 0.000466 -0.36 111.91 89. A(C 8,C 6,C 18) 111.53 -0.000084 1.42 112.94 90. A(C 7,C 6,C 8) 101.42 -0.001340 -1.62 99.80 91. A(C 5,C 6,C 8) 113.63 0.001545 1.62 115.25 92. A(C 5,C 6,C 7) 109.85 -0.000225 -0.29 109.56 93. A(H 30,C 7,H 32) 107.28 -0.000037 0.63 107.92 94. A(C 6,C 7,H 32) 110.28 0.000150 -1.62 108.65 95. A(H 30,C 7,H 31) 108.12 0.000073 0.53 108.65 96. A(C 6,C 7,H 31) 112.41 -0.000083 0.86 113.27 97. A(C 6,C 7,H 30) 110.76 -0.000290 0.08 110.84 98. A(H 31,C 7,H 32) 107.81 0.000200 -0.24 107.57 99. A(C 6,C 8,C 15) 120.74 -0.000350 1.62 122.36 100. A(C 15,C 8,H 45) 56.16 0.000021 -1.62 54.53 101. A(C 9,C 8,H 45) 102.48 -0.000290 -1.62 100.85 102. A(C 6,C 8,H 45) 115.36 0.000492 1.62 116.99 103. A(C 6,C 8,C 9) 118.44 0.000574 0.60 119.04 104. A(C 9,C 8,C 15) 120.53 -0.000289 -0.47 120.06 105. A(C 8,C 9,C 10) 113.69 0.000175 1.24 114.93 106. A(C 10,C 9,H 34) 111.46 -0.000051 0.85 112.31 107. A(H 33,C 9,H 34) 105.78 0.000237 -1.15 104.63 108. A(C 8,C 9,H 34) 108.18 0.000110 -0.17 108.01 109. A(C 10,C 9,H 33) 110.77 -0.000404 0.62 111.40 110. A(C 8,C 9,H 33) 106.53 -0.000053 -1.62 104.90 111. A(C 9,C 10,C 11) 109.04 -0.000545 0.09 109.14 112. A(C 11,C 10,H 36) 111.20 -0.000159 0.57 111.77 113. A(H 35,C 10,H 36) 106.27 0.000140 0.03 106.30 114. A(C 9,C 10,H 36) 109.49 0.000013 -0.24 109.25 115. A(C 11,C 10,H 35) 110.69 0.000007 -0.17 110.52 116. A(C 9,C 10,H 35) 110.12 0.000577 -0.29 109.84 117. A(C 10,C 11,C 12) 112.64 -0.000015 -0.38 112.25 118. A(H 37,C 11,H 38) 106.54 -0.000197 0.05 106.58 119. A(C 12,C 11,H 38) 108.37 0.000064 0.35 108.72 120. A(C 10,C 11,H 38) 111.68 0.000224 -0.22 111.46 121. A(C 12,C 11,H 37) 108.91 0.000153 0.18 109.09 122. A(C 10,C 11,H 37) 108.49 -0.000238 0.06 108.55 123. A(C 11,C 12,C 14) 111.34 -0.000183 -0.38 110.96 124. A(C 11,C 12,C 13) 107.25 0.000359 0.00 107.25 125. A(C 14,C 12,C 15) 110.36 0.000910 -0.76 109.60 126. A(C 13,C 12,C 15) 106.58 -0.001150 1.62 108.20 127. A(C 11,C 12,C 15) 111.53 -0.000069 -1.05 110.48 128. A(C 13,C 12,C 14) 109.61 0.000074 -0.00 109.61 129. A(H 39,C 13,H 41) 107.38 -0.000132 -0.62 106.76 130. A(H 40,C 13,H 41) 107.54 0.000043 0.15 107.69 131. A(C 12,C 13,H 41) 107.97 0.000394 0.95 108.92 132. A(H 39,C 13,H 40) 108.95 -0.000009 -0.25 108.70 133. A(C 12,C 13,H 40) 111.69 -0.000193 -0.32 111.37 134. A(C 12,C 13,H 39) 113.06 -0.000091 0.10 113.17 135. A(H 43,C 14,H 44) 107.86 -0.000117 -0.07 107.79 136. A(H 42,C 14,H 44) 107.54 0.000184 -0.13 107.41 137. A(C 12,C 14,H 44) 109.18 -0.000184 0.70 109.89 138. A(H 42,C 14,H 43) 108.46 0.000042 -0.36 108.10 139. A(C 12,C 14,H 43) 111.84 -0.000040 0.31 112.15 140. A(C 12,C 14,H 42) 111.79 0.000117 -0.47 111.33 141. A(C 16,C 15,H 45) 103.62 0.000269 1.62 105.24 142. A(C 12,C 15,C 16) 116.88 -0.000618 -0.69 116.19 143. A(C 12,C 15,H 45) 111.77 0.000482 -1.62 110.15 144. A(C 8,C 15,H 45) 58.67 -0.000162 1.62 60.29 145. A(C 8,C 15,C 16) 120.77 0.000423 0.83 121.59 146. A(C 8,C 15,C 12) 122.17 0.000166 -1.29 120.87 147. A(H 46,C 16,H 47) 105.19 -0.000336 0.78 105.97 148. A(C 15,C 16,C 17) 114.44 -0.000400 -0.67 113.77 149. A(C 17,C 16,H 47) 111.49 0.000052 -1.13 110.36 150. A(C 15,C 16,H 47) 108.54 0.000120 -0.17 108.38 151. A(C 17,C 16,H 46) 109.68 0.000574 -0.28 109.40 152. A(C 15,C 16,H 46) 107.00 -0.000011 1.62 108.62 153. A(C 16,C 17,C 18) 110.33 0.000547 -0.10 110.23 154. A(C 18,C 17,H 49) 110.15 0.000046 -0.26 109.89 155. A(C 16,C 17,H 49) 109.14 0.000137 0.35 109.49 156. A(C 18,C 17,H 48) 110.16 -0.000132 -0.24 109.92 157. A(H 48,C 17,H 49) 106.41 -0.000054 -0.07 106.34 158. A(C 16,C 17,H 48) 110.56 -0.000566 0.34 110.89 159. A(C 6,C 18,C 17) 111.38 0.000464 -0.13 111.25 160. A(C 19,C 18,H 50) 107.51 0.000107 0.05 107.56 161. A(C 17,C 18,H 50) 107.49 0.000361 0.21 107.70 162. A(C 6,C 18,H 50) 106.16 0.000051 -0.25 105.91 163. A(C 17,C 18,C 19) 112.15 -0.001142 0.25 112.40 164. A(C 6,C 18,C 19) 111.79 0.000225 -0.14 111.66 165. A(H 51,C 19,H 52) 105.73 -0.000037 -0.19 105.54 166. A(C 18,C 19,H 52) 108.57 -0.000004 -0.34 108.23 167. A(C 2,C 19,H 52) 109.05 -0.000013 0.00 109.05 168. A(C 18,C 19,H 51) 109.35 -0.000503 0.18 109.53 169. A(C 2,C 19,H 51) 109.43 -0.000148 -0.02 109.42 170. A(C 2,C 19,C 18) 114.35 0.000656 0.32 114.67 171. A(C 8,H 45,C 15) 65.17 0.000141 0.22 65.40 172. D(H 22,C 1,C 0,H 20) -179.51 0.000034 0.21 -179.30 173. D(C 2,C 1,C 0,H 21) 179.51 0.000064 -0.59 178.92 174. D(H 22,C 1,C 0,H 21) 0.26 0.000005 0.11 0.37 175. D(C 2,C 1,C 0,H 20) -0.26 0.000093 -0.48 -0.74 176. D(C 3,C 2,C 1,C 0) -66.87 0.000209 -1.62 -68.50 177. D(C 4,C 2,C 1,H 22) -126.48 0.000626 -1.62 -128.10 178. D(C 19,C 2,C 1,C 0) 173.19 0.000228 -1.62 171.57 179. D(C 4,C 2,C 1,C 0) 54.26 0.000568 -1.62 52.64 180. D(C 3,C 2,C 1,H 22) 112.39 0.000267 -1.62 110.77 181. D(H 24,C 3,C 2,C 19) -60.61 -0.000171 0.65 -59.97 182. D(H 24,C 3,C 2,C 4) 60.04 -0.000324 0.69 60.73 183. D(H 23,C 3,C 2,C 4) -179.07 -0.000314 0.58 -178.49 184. D(H 23,C 3,C 2,C 1) -58.17 0.000510 0.65 -57.52 185. D(H 24,C 3,C 2,C 1) -179.06 0.000500 0.76 -178.30 186. D(H 23,C 3,C 2,C 19) 60.28 -0.000162 0.54 60.82 187. D(H 26,C 4,C 2,C 19) 172.45 0.000084 0.50 172.95 188. D(C 5,C 4,C 2,C 1) 168.70 -0.000914 0.75 169.45 189. D(H 26,C 4,C 2,C 3) 50.97 -0.000088 0.41 51.37 190. D(H 26,C 4,C 2,C 1) -69.21 -0.000556 0.53 -68.68 191. D(C 5,C 4,C 2,C 19) 50.36 -0.000274 0.72 51.08 192. D(C 5,C 4,C 2,C 3) -71.13 -0.000446 0.63 -70.50 193. D(H 28,C 5,C 4,H 27) -55.57 0.000089 -0.18 -55.75 194. D(H 28,C 5,C 4,H 26) 59.55 -0.000040 -0.20 59.35 195. D(C 6,C 5,C 4,H 27) 66.36 -0.000170 -0.07 66.29 196. D(H 28,C 5,C 4,C 2) -178.02 0.000032 -0.21 -178.23 197. D(C 6,C 5,C 4,H 26) -178.53 -0.000300 -0.08 -178.61 198. D(C 6,C 5,C 4,C 2) -56.10 -0.000227 -0.09 -56.19 199. D(C 8,C 6,C 5,C 4) -178.65 0.000892 1.62 -177.03 200. D(C 7,C 6,C 5,H 29) 172.13 -0.000213 -0.30 171.83 201. D(C 7,C 6,C 5,C 4) -65.84 -0.000013 -0.55 -66.39 202. D(C 7,C 6,C 5,H 28) 54.85 -0.000374 -0.52 54.33 203. D(C 8,C 6,C 5,H 29) 59.32 0.000693 1.62 60.94 204. D(C 8,C 6,C 5,H 28) -57.97 0.000531 1.62 -56.34 205. D(H 31,C 7,C 6,C 8) -49.30 0.000589 1.62 -47.68 206. D(H 31,C 7,C 6,C 5) -169.81 -0.000371 1.62 -168.18 207. D(H 30,C 7,C 6,C 18) -169.08 -0.000244 1.62 -167.46 208. D(H 30,C 7,C 6,C 8) 71.76 0.000420 1.62 73.38 209. D(H 31,C 7,C 6,C 18) 69.86 -0.000074 1.62 71.48 210. D(H 30,C 7,C 6,C 5) -48.74 -0.000541 1.62 -47.12 211. D(C 15,C 8,C 6,C 7) 92.14 -0.000024 1.62 93.76 212. D(C 15,C 8,C 6,C 5) -150.06 -0.000387 1.62 -148.44 213. D(C 9,C 8,C 6,C 18) 158.57 0.000941 -1.62 156.95 214. D(C 9,C 8,C 6,C 7) -81.74 0.000684 -1.62 -83.36 215. D(C 9,C 8,C 6,C 5) 36.06 0.000321 -1.62 34.44 216. D(C 15,C 8,C 6,C 18) -27.55 0.000233 1.62 -25.93 217. D(H 33,C 9,C 8,H 45) -168.80 0.000006 1.62 -167.18 218. D(H 33,C 9,C 8,C 15) -110.92 -0.000099 -1.62 -112.54 219. D(H 33,C 9,C 8,C 6) 62.97 -0.000810 0.63 63.60 220. D(C 10,C 9,C 8,H 45) -46.51 -0.000430 1.62 -44.88 221. D(C 10,C 9,C 8,C 15) 11.37 -0.000536 -1.62 9.75 222. D(C 10,C 9,C 8,C 6) -174.74 -0.001246 1.02 -173.71 223. D(H 35,C 10,C 9,H 33) -166.89 -0.000027 1.62 -165.27 224. D(H 35,C 10,C 9,C 8) 73.19 0.000214 1.62 74.82 225. D(C 11,C 10,C 9,H 34) -171.03 -0.000044 1.62 -169.41 226. D(C 11,C 10,C 9,H 33) 71.47 -0.000049 1.62 73.10 227. D(C 11,C 10,C 9,C 8) -48.44 0.000192 1.62 -46.82 228. D(H 35,C 10,C 9,H 34) -49.40 -0.000023 1.62 -47.78 229. D(H 37,C 11,C 10,H 35) -177.41 0.000114 1.62 -175.78 230. D(H 37,C 11,C 10,C 9) -56.12 0.000480 1.23 -54.88 231. D(H 37,C 11,C 10,H 36) 64.71 0.000036 1.35 66.06 232. D(C 12,C 11,C 10,H 36) -174.65 0.000056 1.38 -173.27 233. D(C 12,C 11,C 10,H 35) -56.76 0.000134 1.62 -55.14 234. D(C 12,C 11,C 10,C 9) 64.53 0.000500 1.26 65.78 235. D(C 14,C 12,C 11,H 38) -40.86 -0.000106 -0.11 -40.97 236. D(C 14,C 12,C 11,H 37) -156.37 0.000012 -0.45 -156.83 237. D(C 14,C 12,C 11,C 10) 83.22 0.000217 -0.41 82.82 238. D(C 13,C 12,C 11,H 38) 79.05 0.000104 -0.33 78.71 239. D(C 13,C 12,C 11,H 37) -36.47 0.000222 -0.68 -37.14 240. D(C 13,C 12,C 11,C 10) -156.87 0.000427 -0.63 -157.50 241. D(H 40,C 13,C 12,C 15) -48.20 0.000322 -0.51 -48.71 242. D(H 40,C 13,C 12,C 14) -167.64 -0.000139 -0.96 -168.60 243. D(H 40,C 13,C 12,C 11) 71.36 -0.000177 -0.50 70.85 244. D(H 39,C 13,C 12,C 15) 75.11 0.000093 -1.01 74.10 245. D(H 39,C 13,C 12,C 14) -44.33 -0.000368 -1.46 -45.79 246. D(H 39,C 13,C 12,C 11) -165.33 -0.000406 -1.01 -166.34 247. D(H 43,C 14,C 12,C 15) 65.94 0.000334 -0.15 65.79 248. D(H 43,C 14,C 12,C 13) -176.97 -0.000487 1.62 -175.35 249. D(H 43,C 14,C 12,C 11) -58.47 -0.000108 1.62 -56.85 250. D(H 42,C 14,C 12,C 15) -55.90 0.000224 0.42 -55.47 251. D(H 42,C 14,C 12,C 13) 61.19 -0.000596 1.62 62.81 252. D(H 42,C 14,C 12,C 11) 179.69 -0.000217 1.62 181.31 253. D(C 16,C 15,C 12,C 14) 62.57 0.000004 1.62 64.19 254. D(C 16,C 15,C 12,C 13) -56.38 0.000097 1.62 -54.76 255. D(C 8,C 15,C 12,C 14) -122.34 -0.000365 -1.62 -123.96 256. D(C 8,C 15,C 12,C 13) 118.72 -0.000272 -1.62 117.09 257. D(C 8,C 15,C 12,C 11) 1.97 0.000014 -1.62 0.35 258. D(C 16,C 15,C 8,H 45) -87.61 0.000012 -1.62 -89.23 259. D(C 16,C 15,C 8,C 9) -172.25 0.000185 1.62 -170.63 260. D(C 16,C 15,C 8,C 6) 14.00 0.000855 -1.62 12.38 261. D(C 16,C 15,C 12,C 11) -173.12 0.000383 1.62 -171.50 262. D(C 12,C 15,C 8,H 45) 97.48 0.000446 1.62 99.10 263. D(C 12,C 15,C 8,C 9) 12.84 0.000619 1.62 14.47 264. D(C 12,C 15,C 8,C 6) -160.91 0.001289 1.62 -159.29 265. D(H 46,C 16,C 15,H 45) 37.21 -0.000332 -1.62 35.59 266. D(H 46,C 16,C 15,C 12) -86.20 -0.000771 -1.62 -87.83 267. D(H 46,C 16,C 15,C 8) 98.63 -0.000395 1.62 100.25 268. D(C 17,C 16,C 15,H 45) -84.51 -0.000799 -1.62 -86.13 269. D(C 17,C 16,C 15,C 12) 152.07 -0.001237 -1.62 150.45 270. D(C 17,C 16,C 15,C 8) -23.10 -0.000861 1.62 -21.47 271. D(H 48,C 17,C 16,H 47) 47.65 0.000176 -1.62 46.02 272. D(H 48,C 17,C 16,H 46) 163.74 0.000147 -1.62 162.12 273. D(H 48,C 17,C 16,C 15) -76.02 0.000284 -0.78 -76.80 274. D(C 18,C 17,C 16,H 47) 169.76 -0.000003 -1.62 168.13 275. D(C 18,C 17,C 16,H 46) -74.15 -0.000031 -1.62 -75.77 276. D(C 18,C 17,C 16,C 15) 46.09 0.000105 -0.93 45.16 277. D(C 19,C 18,C 17,H 49) 51.93 0.000175 -1.62 50.31 278. D(C 19,C 18,C 17,H 48) -65.16 0.000293 -1.44 -66.60 279. D(C 19,C 18,C 17,C 16) 172.50 0.000729 -1.62 170.88 280. D(C 6,C 18,C 17,H 49) 178.08 -0.000052 -1.62 176.46 281. D(C 6,C 18,C 17,H 48) 60.99 0.000066 -1.53 59.46 282. D(C 6,C 18,C 17,C 16) -61.35 0.000501 -1.62 -62.97 283. D(C 19,C 18,C 6,C 8) 177.45 -0.001921 -1.62 175.82 284. D(C 19,C 18,C 6,C 7) 64.40 -0.000492 1.25 65.65 285. D(C 19,C 18,C 6,C 5) -56.94 -0.000264 1.26 -55.68 286. D(C 17,C 18,C 6,C 8) 51.10 -0.000941 -1.62 49.48 287. D(C 17,C 18,C 6,C 7) -61.95 0.000488 1.13 -60.82 288. D(C 17,C 18,C 6,C 5) 176.72 0.000716 1.14 177.85 289. D(C 2,C 19,C 18,H 50) -60.14 -0.000204 -0.67 -60.82 290. D(C 2,C 19,C 18,C 17) -178.09 -0.000058 -1.10 -179.19 291. D(C 2,C 19,C 18,C 6) 55.98 0.000045 -1.02 54.97 292. D(H 51,C 19,C 2,C 4) 72.63 0.000239 0.17 72.80 293. D(H 51,C 19,C 2,C 3) -165.88 0.000175 0.26 -165.62 294. D(H 51,C 19,C 2,C 1) -46.95 -0.000007 0.05 -46.91 295. D(C 18,C 19,C 2,C 4) -50.42 0.000543 -0.29 -50.71 296. D(C 18,C 19,C 2,C 3) 71.07 0.000478 -0.19 70.87 297. D(H 51,C 19,C 18,C 6) -67.11 0.000156 -1.36 -68.47 298. D(C 18,C 19,C 2,C 1) -170.00 0.000297 -0.41 -170.41 299. D(H 51,C 19,C 18,H 50) 176.76 -0.000093 -1.02 175.74 300. D(H 51,C 19,C 18,C 17) 58.81 0.000054 -1.45 57.36 301. D(C 8,H 45,C 15,C 16) 117.95 0.000352 -1.62 116.33 302. D(C 8,H 45,C 15,C 12) -115.34 0.000062 -1.62 -116.96 303. D(C 15,H 45,C 8,C 9) 118.56 -0.000166 1.62 120.18 304. D(C 15,H 45,C 8,C 6) -111.29 0.000689 1.62 -109.67 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.001 s ( 3.237 %) Internal coordinates : 0.000 s ( 0.125 %) B/P matrices and projection : 0.011 s (31.844 %) Hessian update/contruction : 0.002 s ( 4.534 %) Making the step : 0.019 s (52.005 %) Converting the step to Cartesian: 0.001 s ( 2.638 %) Storing new data : 0.000 s ( 0.125 %) Checking convergence : 0.000 s ( 0.117 %) Final printing : 0.002 s ( 5.366 %) Total time : 0.036 s Time for energy+gradient : 74.332 s Time for complete geometry iter : 74.561 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.643820 -0.230101 -1.399968 C 4.461965 -0.835925 -1.486826 C 3.306379 -0.653317 -0.511771 C 3.699525 -1.274612 0.839173 C 2.984641 0.845512 -0.340209 C 1.681064 1.116898 0.418089 C 0.474951 0.429063 -0.253240 C 0.212085 1.077565 -1.655762 C -0.855173 0.702836 0.408051 C -1.080540 2.044889 1.030240 C -2.393651 2.169161 1.782183 C -3.513918 1.625112 0.907020 C -3.384296 0.120327 0.635554 C -4.176285 -0.183504 -0.643597 C -3.952761 -0.704687 1.792777 C -1.903563 -0.261750 0.378583 C -1.641015 -1.705508 -0.086992 C -0.405660 -1.840861 -0.961725 C 0.768993 -1.085924 -0.353655 C 2.074511 -1.367361 -1.093816 H 5.878770 0.475849 -0.597884 H 6.430291 -0.422956 -2.131231 H 4.292124 -1.539472 -2.310382 H 3.954446 -2.336587 0.712140 H 2.897309 -1.206791 1.590122 H 4.585933 -0.766943 1.244519 H 3.810825 1.338532 0.192913 H 2.941321 1.322796 -1.331980 H 1.525697 2.204544 0.464346 H 1.767043 0.756340 1.457033 H 0.226757 2.173321 -1.584781 H -0.748031 0.776775 -2.096374 H 1.007998 0.769374 -2.344204 H -1.029709 2.780380 0.206160 H -0.210204 2.259739 1.669889 H -2.323479 1.619349 2.736100 H -2.564331 3.218305 2.053868 H -3.495804 2.158024 -0.059539 H -4.497724 1.817296 1.357698 H -4.345900 -1.255979 -0.801800 H -3.675698 0.229757 -1.533213 H -5.167098 0.286445 -0.569414 H -3.838321 -1.783530 1.610110 H -3.468900 -0.464063 2.752052 H -5.027825 -0.503190 1.900817 H -1.205536 -0.116657 1.435361 H -1.532405 -2.351984 0.795655 H -2.527078 -2.064577 -0.618383 H -0.616314 -1.466731 -1.976094 H -0.148144 -2.902909 -1.075652 H 0.893293 -1.439335 0.687371 H 1.959487 -1.097647 -2.157134 H 2.250139 -2.455289 -1.082195 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.665274 -0.434827 -2.645556 1 C 6.0000 0 12.011 8.431891 -1.579670 -2.809694 2 C 6.0000 0 12.011 6.248150 -1.234590 -0.967107 3 C 6.0000 0 12.011 6.991089 -2.408667 1.585807 4 C 6.0000 0 12.011 5.640154 1.597786 -0.642902 5 C 6.0000 0 12.011 3.176751 2.110631 0.790074 6 C 6.0000 0 12.011 0.897527 0.810811 -0.478555 7 C 6.0000 0 12.011 0.400783 2.036302 -3.128937 8 C 6.0000 0 12.011 -1.616043 1.328168 0.771104 9 C 6.0000 0 12.011 -2.041925 3.864280 1.946872 10 C 6.0000 0 12.011 -4.523345 4.099121 3.367838 11 C 6.0000 0 12.011 -6.640343 3.071017 1.714020 12 C 6.0000 0 12.011 -6.395392 0.227386 1.201023 13 C 6.0000 0 12.011 -7.892035 -0.346773 -1.216223 14 C 6.0000 0 12.011 -7.469637 -1.331666 3.387857 15 C 6.0000 0 12.011 -3.597212 -0.494636 0.715419 16 C 6.0000 0 12.011 -3.101069 -3.222943 -0.164391 17 C 6.0000 0 12.011 -0.766587 -3.478722 -1.817396 18 C 6.0000 0 12.011 1.453186 -2.052100 -0.668310 19 C 6.0000 0 12.011 3.920257 -2.583937 -2.067013 20 H 1.0000 0 1.008 11.109265 0.899225 -1.129836 21 H 1.0000 0 1.008 12.151490 -0.799271 -4.027442 22 H 1.0000 0 1.008 8.110938 -2.909180 -4.365989 23 H 1.0000 0 1.008 7.472821 -4.415510 1.345749 24 H 1.0000 0 1.008 5.475121 -2.280504 3.004895 25 H 1.0000 0 1.008 8.666157 -1.449312 2.351799 26 H 1.0000 0 1.008 7.201416 2.529459 0.364553 27 H 1.0000 0 1.008 5.558292 2.499723 -2.517078 28 H 1.0000 0 1.008 2.883149 4.165984 0.877487 29 H 1.0000 0 1.008 3.339227 1.429276 2.753394 30 H 1.0000 0 1.008 0.428508 4.106982 -2.994802 31 H 1.0000 0 1.008 -1.413574 1.467892 -3.961573 32 H 1.0000 0 1.008 1.904840 1.453906 -4.429904 33 H 1.0000 0 1.008 -1.945867 5.254156 0.389586 34 H 1.0000 0 1.008 -0.397228 4.270287 3.155632 35 H 1.0000 0 1.008 -4.390738 3.060125 5.170479 36 H 1.0000 0 1.008 -4.845883 6.081716 3.881249 37 H 1.0000 0 1.008 -6.606113 4.078075 -0.112513 38 H 1.0000 0 1.008 -8.499467 3.434192 2.565677 39 H 1.0000 0 1.008 -8.212561 -2.373457 -1.515182 40 H 1.0000 0 1.008 -6.946063 0.434177 -2.897353 41 H 1.0000 0 1.008 -9.764401 0.541303 -1.076037 42 H 1.0000 0 1.008 -7.253376 -3.370382 3.042666 43 H 1.0000 0 1.008 -6.555272 -0.876952 5.200624 44 H 1.0000 0 1.008 -9.501212 -0.950892 3.592024 45 H 1.0000 0 1.008 -2.278134 -0.220450 2.712439 46 H 1.0000 0 1.008 -2.895825 -4.444606 1.503571 47 H 1.0000 0 1.008 -4.775485 -3.901485 -1.168575 48 H 1.0000 0 1.008 -1.164666 -2.771720 -3.734277 49 H 1.0000 0 1.008 -0.279951 -5.485703 -2.032688 50 H 1.0000 0 1.008 1.688078 -2.719949 1.298943 51 H 1.0000 0 1.008 3.702894 -2.074252 -4.076393 52 H 1.0000 0 1.008 4.252146 -4.639825 -2.045053 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.330920581805 0.00000000 0.00000000 C 2 1 0 1.522976328392 125.26953800 0.00000000 C 3 2 1 1.538057834673 108.66034039 291.63414571 C 3 2 1 1.542541977289 110.24117148 52.70880171 C 5 3 2 1.532311396865 113.86424386 169.47717578 C 6 5 3 1.542241508496 111.77154603 303.49724157 C 7 6 5 1.567392988092 109.64154606 293.69872381 C 7 6 5 1.510459547882 114.66228247 182.51165519 C 9 7 6 1.496334029860 118.50522844 33.96407214 C 10 9 7 1.518263022278 114.18030295 185.62993269 C 11 10 9 1.522135452842 108.81560638 312.27766910 C 12 11 10 1.534559572184 112.95657230 65.11781177 C 13 12 11 1.534857771371 107.33497691 202.25867183 C 13 12 11 1.530675259486 111.31024481 82.60271962 C 9 7 6 1.424926318666 121.07488548 210.46102516 C 16 9 7 1.539522334628 121.03823052 11.67124995 C 17 16 9 1.519730232600 113.34181130 338.14812451 C 18 17 16 1.522986637666 110.67101057 46.26004314 C 19 18 17 1.526899412750 111.99644401 171.61082368 H 1 2 3 1.094032089437 122.15916721 359.45103793 H 1 2 3 1.091089526044 121.05656795 179.11322791 H 2 1 3 1.096388560609 118.59890751 181.05876284 H 4 3 2 1.099506299423 110.36149509 302.48320131 H 4 3 2 1.100942445541 112.82863131 181.69899519 H 4 3 2 1.098977277621 110.09243163 61.07208453 H 5 3 2 1.099940523282 109.43662035 291.27249705 H 5 3 2 1.101493491201 109.21346572 46.62071087 H 6 5 3 1.099660467295 108.43247148 181.54751970 H 6 5 3 1.103086216615 109.99250429 64.68851607 H 8 7 6 1.098151174286 110.65653538 313.10347865 H 8 7 6 1.098379314788 113.09430883 191.64230773 H 8 7 6 1.096545457380 108.89125826 71.83272136 H 10 9 7 1.105729885085 106.24599537 63.25127185 H 10 9 7 1.101270121470 107.30520143 310.80350697 H 11 10 9 1.103256582134 109.41591506 74.27435325 H 11 10 9 1.097109017573 109.60113694 189.87184652 H 12 11 10 1.103884620494 108.59060296 304.73197621 H 12 11 10 1.099054042570 111.13340798 187.52087980 H 14 13 12 1.097269011437 113.16640269 193.41281517 H 14 13 12 1.101266582453 111.37036555 70.60132952 H 14 13 12 1.099121002848 108.92117261 311.97871460 H 15 13 12 1.100165556127 111.36959507 181.37452938 H 15 13 12 1.101013219831 112.19063418 302.90153438 H 15 13 12 1.099106822516 109.80149517 62.63611439 H 16 9 7 1.274782882328 60.19419867 102.26968928 H 17 16 9 1.099451444867 108.99518798 100.01761108 H 17 16 9 1.093807096360 108.45895528 215.09019477 H 18 17 16 1.101496306812 110.14199244 284.03739667 H 18 17 16 1.098745230350 109.65084085 167.61447757 H 19 18 17 1.106383394941 107.69733184 53.58595280 H 20 19 18 1.103005617877 109.45539722 57.56784835 H 20 19 18 1.102075099404 108.24598036 302.99046692 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515075405610 0.00000000 0.00000000 C 2 1 0 2.878008169106 125.26953800 0.00000000 C 3 2 1 2.906508085664 108.66034039 291.63414571 C 3 2 1 2.914981887154 110.24117148 52.70880171 C 5 3 2 2.895648891961 113.86424386 169.47717578 C 6 5 3 2.914414083424 111.77154603 303.49724157 C 7 6 5 2.961943491723 109.64154606 293.69872381 C 7 6 5 2.854354881863 114.66228247 182.51165519 C 9 7 6 2.827661521302 118.50522844 33.96407214 C 10 9 7 2.869101311365 114.18030295 185.62993269 C 11 10 9 2.876419144604 108.81560638 312.27766910 C 12 11 10 2.899897327615 112.95657230 65.11781177 C 13 12 11 2.900460842412 107.33497691 202.25867183 C 13 12 11 2.892557040397 111.31024481 82.60271962 C 9 7 6 2.692720503295 121.07488548 210.46102516 C 16 9 7 2.909275589502 121.03823052 11.67124995 C 17 16 9 2.871873937055 113.34181130 338.14812451 C 18 17 16 2.878027650811 110.67101057 46.26004314 C 19 18 17 2.885421724142 111.99644401 171.61082368 H 1 2 3 2.067421030758 122.15916721 359.45103793 H 1 2 3 2.061860391813 121.05656795 179.11322791 H 2 1 3 2.071874115916 118.59890751 181.05876284 H 4 3 2 2.077765788430 110.36149509 302.48320131 H 4 3 2 2.080479711281 112.82863131 181.69899519 H 4 3 2 2.076766082105 110.09243163 61.07208453 H 5 3 2 2.078586352604 109.43662035 291.27249705 H 5 3 2 2.081521036666 109.21346572 46.62071087 H 6 5 3 2.078057123487 108.43247148 181.54751970 H 6 5 3 2.084530851507 109.99250429 64.68851607 H 8 7 6 2.075204973044 110.65653538 313.10347865 H 8 7 6 2.075636096113 113.09430883 191.64230773 H 8 7 6 2.072170607844 108.89125826 71.83272136 H 10 9 7 2.089526660902 106.24599537 63.25127185 H 10 9 7 2.081098929048 107.30520143 310.80350697 H 11 10 9 2.084852795679 109.41591506 74.27435325 H 11 10 9 2.073235582269 109.60113694 189.87184652 H 12 11 10 2.086039616181 108.59060296 304.73197621 H 12 11 10 2.076911146836 111.13340798 187.52087980 H 14 13 12 2.073537926855 113.16640269 193.41281517 H 14 13 12 2.081092241275 111.37036555 70.60132952 H 14 13 12 2.077037683423 108.92117261 311.97871460 H 15 13 12 2.079011603052 111.36959507 181.37452938 H 15 13 12 2.080613455308 112.19063418 302.90153438 H 15 13 12 2.077010886480 109.80149517 62.63611439 H 16 9 7 2.408990527811 60.19419867 102.26968928 H 17 16 9 2.077662128342 108.99518798 100.01761108 H 17 16 9 2.066995855461 108.45895528 215.09019477 H 18 17 16 2.081526357400 110.14199244 284.03739667 H 18 17 16 2.076327576314 109.65084085 167.61447757 H 19 18 17 2.090761615557 107.69733184 53.58595280 H 20 19 18 2.084378541963 109.45539722 57.56784835 H 20 19 18 2.082620116887 108.24598036 302.99046692 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19140 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43522 la=0 lb=0: 6642 shell pairs la=1 lb=0: 7324 shell pairs la=1 lb=1: 2037 shell pairs la=2 lb=0: 1944 shell pairs la=2 lb=1: 1049 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.136183564890 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 5.143e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.033 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554512 Total number of batches ... 8692 Average number of points per batch ... 63 Average number of grid points per atom ... 10462 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57742 Total number of batches ... 481 Average number of points per batch ... 120 Average number of grid points per atom ... 1089 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124932 Total number of batches ... 1003 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243119 Total number of batches ... 1925 Average number of points per batch ... 126 Average number of grid points per atom ... 4587 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.5 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.6 MB ************************************************************ * Program running with 16 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 -780.7657560608447511 0.00e+00 1.21e-04 5.96e-03 1.00e-02 0.700 5.5 2 -780.7664570634908614 -7.01e-04 1.07e-04 4.99e-03 8.33e-03 0.700 2.3 ***Turning on AO-DIIS*** 3 -780.7670414584051741 -5.84e-04 9.22e-05 3.74e-03 6.67e-03 0.700 2.2 4 -780.7675005387807232 -4.59e-04 2.42e-04 8.98e-03 5.06e-03 0.000 2.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7687918878930304 -1.29e-03 2.56e-05 8.93e-04 6.81e-04 2.4 *** Restarting incremental Fock matrix formation *** 6 -780.7688058299756904 -1.39e-05 1.75e-05 6.43e-04 2.76e-04 5.5 7 -780.7688097250286319 -3.90e-06 1.38e-05 6.37e-04 5.81e-05 3.3 8 -780.7688100477223543 -3.23e-07 4.73e-06 2.75e-04 7.00e-05 3.2 9 -780.7688103608522852 -3.13e-07 8.45e-07 3.62e-05 7.17e-06 2.8 10 -780.7688103605275955 3.25e-10 3.49e-07 1.87e-05 4.08e-06 2.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.738 sec) Old exchange energy : -62.122941021 Eh New exchange energy : -62.122875198 Eh Exchange energy change after final integration : 0.000065823 Eh Total energy after final integration : -780.768744538 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.76874453756170 Eh -21245.79765 eV Components: Nuclear Repulsion : 1735.13618356488973 Eh 47215.45594 eV Electronic Energy : -2515.90499392541733 Eh -68461.25539 eV One Electron Energy: -4479.31019867322630 Eh -121888.22718 eV Two Electron Energy: 1963.40520474780897 Eh 53426.97180 eV Virial components: Potential Energy : -1551.96132303453555 Eh -42231.01458 eV Kinetic Energy : 771.19257849697385 Eh 20985.21693 eV Virial Ratio : 2.01241734724581 DFT components: N(Alpha) : 76.000007966257 electrons N(Beta) : 76.000007966257 electrons N(Total) : 152.000015932515 electrons E(XC) : -58.013572355180 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.2469e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8729e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.4902e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 6.8131e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.0777e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.2367e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 40 sec Finished LeanSCF after 40.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 98.6 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1521, -0.0009, -0.0453) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.768744537562 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.6 sec) XC gradient ... done ( 5.1 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000006941 -0.000524041 0.000080819 2 C : 0.000051774 0.000150482 -0.000182811 3 C : -0.000513182 -0.000124170 0.000169977 4 C : 0.000189073 0.000489460 -0.000082874 5 C : 0.000167128 -0.000294605 -0.000348887 6 C : 0.001205965 0.000004689 0.000648654 7 C : -0.000944471 -0.001739800 0.007141695 8 C : -0.003711193 0.002949260 -0.002643552 9 C : 0.004609379 0.005385982 0.000185931 10 C : -0.002635300 -0.007480167 0.001104234 11 C : 0.000131960 0.001137939 0.000222567 12 C : -0.000129264 -0.003485523 -0.002530944 13 C : -0.005404550 -0.001444922 -0.004045640 14 C : -0.000195743 0.002223904 0.004866115 15 C : -0.000677983 0.002899166 -0.002255344 16 C : 0.002772419 0.006349126 0.000684725 17 C : -0.001524880 -0.008104858 0.001919482 18 C : -0.001933925 0.000050719 0.001382004 19 C : 0.000574691 -0.000281710 0.000958597 20 C : 0.000451969 0.000524028 0.000358118 21 H : 0.000028888 -0.000078040 -0.000007237 22 H : -0.000053688 -0.000145334 -0.000059027 23 H : -0.000346441 0.000278730 -0.000396028 24 H : 0.000027786 -0.000026214 -0.000054477 25 H : -0.000094786 -0.000115327 0.000034678 26 H : 0.000124144 0.000019281 -0.000124278 27 H : -0.000006438 -0.000049646 -0.000010304 28 H : 0.000011614 0.000292598 -0.000043637 29 H : -0.000196410 0.000029080 -0.000070654 30 H : 0.000142700 -0.000227965 -0.000349332 31 H : -0.000958772 0.000036241 0.000412075 32 H : 0.000306883 0.000745962 -0.000482325 33 H : 0.000306513 -0.001087646 0.000930515 34 H : 0.000036074 0.000480904 -0.001228357 35 H : 0.001966015 -0.000959548 -0.000168454 36 H : 0.001629899 0.000957327 0.000044222 37 H : 0.000431454 -0.000162779 0.000810090 38 H : 0.000145342 -0.000857974 -0.001060023 39 H : 0.000343355 0.000189523 0.000509959 40 H : -0.000256003 0.000046600 -0.000363477 41 H : 0.000715502 0.000009020 0.000393520 42 H : -0.000700774 -0.001132334 -0.001060105 43 H : -0.000052210 -0.000251687 -0.000418349 44 H : -0.000110754 -0.000173208 0.000358218 45 H : -0.000251741 -0.000483604 0.000620596 46 H : 0.001741569 0.004831305 -0.001377064 47 H : 0.001628268 -0.001120687 -0.002770703 48 H : 0.001528386 -0.000183307 -0.000975211 49 H : -0.000961222 0.000006448 0.000001638 50 H : 0.000525197 0.000290254 -0.000465559 51 H : 0.000107887 0.000527253 -0.000262598 52 H : 0.000022120 -0.000479713 -0.000063121 53 H : -0.000257283 0.000109526 0.000061943 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000645240 -0.0002683039 0.0003525207 Norm of the Cartesian gradient ... 0.0225431309 RMS gradient ... 0.0017877866 MAX gradient ... 0.0081048581 ------- TIMINGS ------- Total SCF gradient time .... 23.561 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.150 sec ( 0.6%) RI-J Coulomb gradient .... 0.693 sec ( 2.9%) COSX gradient .... 17.579 sec ( 74.6%) XC gradient .... 5.137 sec ( 21.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.0 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.768744538 Eh Current gradient norm .... 0.022543131 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.450 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002702752 -0.000223253 0.001675247 0.002369950 0.003193033 Hessian has 2 negative eigenvalues Taking P-RFO step Overlap of current mode 0 with the previous mode: 0.029600149 Overlap of current mode 1 with the previous mode: 0.987746834 Overlap of current mode 2 with the previous mode: 0.061369210 Overlap of current mode 3 with the previous mode: 0.104883350 Overlap of current mode 4 with the previous mode: 0.000721447 Overlap of current mode 5 with the previous mode: 0.008520271 Overlap of current mode 6 with the previous mode: 0.006049729 Overlap of current mode 7 with the previous mode: 0.023299113 Overlap of current mode 8 with the previous mode: 0.064398348 Overlap of current mode 9 with the previous mode: 0.002127198 Overlap of current mode 10 with the previous mode: 0.029590363 Overlap of current mode 11 with the previous mode: 0.018151956 Overlap of current mode 12 with the previous mode: 0.020962479 Overlap of current mode 13 with the previous mode: 0.014281328 Overlap of current mode 14 with the previous mode: 0.013167437 Overlap of current mode 15 with the previous mode: 0.003086596 Overlap of current mode 16 with the previous mode: 0.010070861 Overlap of current mode 17 with the previous mode: 0.007082677 Overlap of current mode 18 with the previous mode: 0.003034250 Overlap of current mode 19 with the previous mode: 0.000020510 Overlap of current mode 20 with the previous mode: 0.005677681 Overlap of current mode 21 with the previous mode: 0.009712077 Overlap of current mode 22 with the previous mode: 0.010711309 Overlap of current mode 23 with the previous mode: 0.001914521 Overlap of current mode 24 with the previous mode: 0.002496893 Overlap of current mode 25 with the previous mode: 0.004690214 Overlap of current mode 26 with the previous mode: 0.006729221 Overlap of current mode 27 with the previous mode: 0.006309319 Overlap of current mode 28 with the previous mode: 0.008978806 Overlap of current mode 29 with the previous mode: 0.001343744 Overlap of current mode 30 with the previous mode: 0.010057236 Overlap of current mode 31 with the previous mode: 0.000681736 Overlap of current mode 32 with the previous mode: 0.006990532 Overlap of current mode 33 with the previous mode: 0.003219831 Overlap of current mode 34 with the previous mode: 0.000959611 Overlap of current mode 35 with the previous mode: 0.003323148 Overlap of current mode 36 with the previous mode: 0.002630893 Overlap of current mode 37 with the previous mode: 0.001381264 Overlap of current mode 38 with the previous mode: 0.003843034 Overlap of current mode 39 with the previous mode: 0.003387439 Overlap of current mode 40 with the previous mode: 0.001671995 Overlap of current mode 41 with the previous mode: 0.006742855 Overlap of current mode 42 with the previous mode: 0.001147197 Overlap of current mode 43 with the previous mode: 0.000832884 Overlap of current mode 44 with the previous mode: 0.004626908 Overlap of current mode 45 with the previous mode: 0.005014857 Overlap of current mode 46 with the previous mode: 0.002581296 Overlap of current mode 47 with the previous mode: 0.004930863 Overlap of current mode 48 with the previous mode: 0.005787334 Overlap of current mode 49 with the previous mode: 0.004266704 Overlap of current mode 50 with the previous mode: 0.007061305 Overlap of current mode 51 with the previous mode: 0.013599428 Overlap of current mode 52 with the previous mode: 0.011225019 Overlap of current mode 53 with the previous mode: 0.007591048 Overlap of current mode 54 with the previous mode: 0.009819873 Overlap of current mode 55 with the previous mode: 0.001744425 Overlap of current mode 56 with the previous mode: 0.008218090 Overlap of current mode 57 with the previous mode: 0.003832745 Overlap of current mode 58 with the previous mode: 0.001877270 Overlap of current mode 59 with the previous mode: 0.002041754 Overlap of current mode 60 with the previous mode: 0.001598875 Overlap of current mode 61 with the previous mode: 0.002821511 Overlap of current mode 62 with the previous mode: 0.001354342 Overlap of current mode 63 with the previous mode: 0.002239961 Overlap of current mode 64 with the previous mode: 0.000465219 Overlap of current mode 65 with the previous mode: 0.002884142 Overlap of current mode 66 with the previous mode: 0.001832325 Overlap of current mode 67 with the previous mode: 0.000053269 Overlap of current mode 68 with the previous mode: 0.000471930 Overlap of current mode 69 with the previous mode: 0.002045158 Overlap of current mode 70 with the previous mode: 0.000038912 Overlap of current mode 71 with the previous mode: 0.000183900 Overlap of current mode 72 with the previous mode: 0.001157994 Overlap of current mode 73 with the previous mode: 0.002189922 Overlap of current mode 74 with the previous mode: 0.000223530 Overlap of current mode 75 with the previous mode: 0.000743526 Overlap of current mode 76 with the previous mode: 0.000540778 Overlap of current mode 77 with the previous mode: 0.000990236 Overlap of current mode 78 with the previous mode: 0.001431545 Overlap of current mode 79 with the previous mode: 0.000233734 Overlap of current mode 80 with the previous mode: 0.000610172 Overlap of current mode 81 with the previous mode: 0.001985901 Overlap of current mode 82 with the previous mode: 0.000180308 Overlap of current mode 83 with the previous mode: 0.001980547 Overlap of current mode 84 with the previous mode: 0.000436257 Overlap of current mode 85 with the previous mode: 0.000724810 Overlap of current mode 86 with the previous mode: 0.000469343 Overlap of current mode 87 with the previous mode: 0.000382817 Overlap of current mode 88 with the previous mode: 0.000983692 Overlap of current mode 89 with the previous mode: 0.001305419 Overlap of current mode 90 with the previous mode: 0.000097228 Overlap of current mode 91 with the previous mode: 0.000817941 Overlap of current mode 92 with the previous mode: 0.002954238 Overlap of current mode 93 with the previous mode: 0.000819937 Overlap of current mode 94 with the previous mode: 0.002566028 Overlap of current mode 95 with the previous mode: 0.003174299 Overlap of current mode 96 with the previous mode: 0.000211082 Overlap of current mode 97 with the previous mode: 0.000482026 Overlap of current mode 98 with the previous mode: 0.001345184 Overlap of current mode 99 with the previous mode: 0.002568195 Overlap of current mode 100 with the previous mode: 0.002795145 Overlap of current mode 101 with the previous mode: 0.002309651 Overlap of current mode 102 with the previous mode: 0.001366295 Overlap of current mode 103 with the previous mode: 0.000741243 Overlap of current mode 104 with the previous mode: 0.000296928 Overlap of current mode 105 with the previous mode: 0.001170450 Overlap of current mode 106 with the previous mode: 0.000226687 Overlap of current mode 107 with the previous mode: 0.002086696 Overlap of current mode 108 with the previous mode: 0.000942215 Overlap of current mode 109 with the previous mode: 0.000532078 Overlap of current mode 110 with the previous mode: 0.000165846 Overlap of current mode 111 with the previous mode: 0.000797440 Overlap of current mode 112 with the previous mode: 0.001109345 Overlap of current mode 113 with the previous mode: 0.000118833 Overlap of current mode 114 with the previous mode: 0.000677418 Overlap of current mode 115 with the previous mode: 0.000279516 Overlap of current mode 116 with the previous mode: 0.001414298 Overlap of current mode 117 with the previous mode: 0.001257132 Overlap of current mode 118 with the previous mode: 0.000802358 Overlap of current mode 119 with the previous mode: 0.000899937 Overlap of current mode 120 with the previous mode: 0.000312978 Overlap of current mode 121 with the previous mode: 0.000108948 Overlap of current mode 122 with the previous mode: 0.000250991 Overlap of current mode 123 with the previous mode: 0.000220097 Overlap of current mode 124 with the previous mode: 0.000687275 Overlap of current mode 125 with the previous mode: 0.000152901 Overlap of current mode 126 with the previous mode: 0.000096555 Overlap of current mode 127 with the previous mode: 0.000900021 Overlap of current mode 128 with the previous mode: 0.000376319 Overlap of current mode 129 with the previous mode: 0.003317084 Overlap of current mode 130 with the previous mode: 0.001082174 Overlap of current mode 131 with the previous mode: 0.001672323 Overlap of current mode 132 with the previous mode: 0.000572865 Overlap of current mode 133 with the previous mode: 0.000090287 Overlap of current mode 134 with the previous mode: 0.000646727 Overlap of current mode 135 with the previous mode: 0.000664044 Overlap of current mode 136 with the previous mode: 0.000671214 Overlap of current mode 137 with the previous mode: 0.000222525 Overlap of current mode 138 with the previous mode: 0.000170508 Overlap of current mode 139 with the previous mode: 0.000218274 Overlap of current mode 140 with the previous mode: 0.000346878 Overlap of current mode 141 with the previous mode: 0.000163859 Overlap of current mode 142 with the previous mode: 0.000151553 Overlap of current mode 143 with the previous mode: 0.000433764 Overlap of current mode 144 with the previous mode: 0.000175074 Overlap of current mode 145 with the previous mode: 0.000291712 Overlap of current mode 146 with the previous mode: 0.000278298 Overlap of current mode 147 with the previous mode: 0.000993716 Overlap of current mode 148 with the previous mode: 0.000808007 Overlap of current mode 149 with the previous mode: 0.000209022 Overlap of current mode 150 with the previous mode: 0.000037480 Overlap of current mode 151 with the previous mode: 0.000865133 Overlap of current mode 152 with the previous mode: 0.000021196 Overlap of current mode 153 with the previous mode: 0.011755203 Overlap of current mode 154 with the previous mode: 0.000279550 Overlap of current mode 155 with the previous mode: 0.000000005 Overlap of current mode 156 with the previous mode: 0.000000000 Overlap of current mode 157 with the previous mode: 0.000000000 Overlap of current mode 158 with the previous mode: 0.000000005 Overlap of current mode 159 with the previous mode: 0.000000005 Overlap of current mode 160 with the previous mode: 0.000000003 Overlap of current mode 161 with the previous mode: 0.000000001 Overlap of current mode 162 with the previous mode: 0.000000001 Overlap of current mode 163 with the previous mode: 0.000000000 Overlap of current mode 164 with the previous mode: 0.000000004 Overlap of current mode 165 with the previous mode: 0.000000001 Overlap of current mode 166 with the previous mode: 0.000000001 Overlap of current mode 167 with the previous mode: 0.000000002 Overlap of current mode 168 with the previous mode: 0.000000004 Overlap of current mode 169 with the previous mode: 0.000000000 Overlap of current mode 170 with the previous mode: 0.000000003 Overlap of current mode 171 with the previous mode: 0.000000004 Overlap of current mode 172 with the previous mode: 0.000000007 Overlap of current mode 173 with the previous mode: 0.000000002 Overlap of current mode 174 with the previous mode: 0.000000002 Overlap of current mode 175 with the previous mode: 0.000000001 Overlap of current mode 176 with the previous mode: 0.000000004 Overlap of current mode 177 with the previous mode: 0.000000003 Overlap of current mode 178 with the previous mode: 0.000000001 Overlap of current mode 179 with the previous mode: 0.000000004 Overlap of current mode 180 with the previous mode: 0.000000005 Overlap of current mode 181 with the previous mode: 0.000000000 Overlap of current mode 182 with the previous mode: 0.000000000 Overlap of current mode 183 with the previous mode: 0.000000004 Overlap of current mode 184 with the previous mode: 0.000000000 Overlap of current mode 185 with the previous mode: 0.000000003 Overlap of current mode 186 with the previous mode: 0.000000004 Overlap of current mode 187 with the previous mode: 0.000000000 Overlap of current mode 188 with the previous mode: 0.000000003 Overlap of current mode 189 with the previous mode: 0.000000001 Overlap of current mode 190 with the previous mode: 0.000000004 Overlap of current mode 191 with the previous mode: 0.000000001 Overlap of current mode 192 with the previous mode: 0.000000001 Overlap of current mode 193 with the previous mode: 0.000000005 Overlap of current mode 194 with the previous mode: 0.000000005 Overlap of current mode 195 with the previous mode: 0.000000002 Overlap of current mode 196 with the previous mode: 0.000000003 Overlap of current mode 197 with the previous mode: 0.000000003 Overlap of current mode 198 with the previous mode: 0.000000000 Overlap of current mode 199 with the previous mode: 0.000000006 Overlap of current mode 200 with the previous mode: 0.000000003 Overlap of current mode 201 with the previous mode: 0.000000002 Overlap of current mode 202 with the previous mode: 0.000000003 Overlap of current mode 203 with the previous mode: 0.000000003 Overlap of current mode 204 with the previous mode: 0.000000000 Overlap of current mode 205 with the previous mode: 0.000000001 Overlap of current mode 206 with the previous mode: 0.000000001 Overlap of current mode 207 with the previous mode: 0.000000001 Overlap of current mode 208 with the previous mode: 0.000000000 Overlap of current mode 209 with the previous mode: 0.000000003 Overlap of current mode 210 with the previous mode: 0.000000005 Overlap of current mode 211 with the previous mode: 0.000000003 Overlap of current mode 212 with the previous mode: 0.000000003 Overlap of current mode 213 with the previous mode: 0.000000004 Overlap of current mode 214 with the previous mode: 0.000000002 Overlap of current mode 215 with the previous mode: 0.000000003 Overlap of current mode 216 with the previous mode: 0.000000003 Overlap of current mode 217 with the previous mode: 0.000000000 Overlap of current mode 218 with the previous mode: 0.000000001 Overlap of current mode 219 with the previous mode: 0.000000002 Overlap of current mode 220 with the previous mode: 0.000000000 Overlap of current mode 221 with the previous mode: 0.000000003 Overlap of current mode 222 with the previous mode: 0.000000000 Overlap of current mode 223 with the previous mode: 0.000000002 Overlap of current mode 224 with the previous mode: 0.000000001 Overlap of current mode 225 with the previous mode: 0.000000003 Overlap of current mode 226 with the previous mode: 0.000000001 Overlap of current mode 227 with the previous mode: 0.000000002 Overlap of current mode 228 with the previous mode: 0.000000003 Overlap of current mode 229 with the previous mode: 0.000000005 Overlap of current mode 230 with the previous mode: 0.000000005 Overlap of current mode 231 with the previous mode: 0.000000001 Overlap of current mode 232 with the previous mode: 0.000000002 Overlap of current mode 233 with the previous mode: 0.000000000 Overlap of current mode 234 with the previous mode: 0.000000006 Overlap of current mode 235 with the previous mode: 0.000000001 Overlap of current mode 236 with the previous mode: 0.000000001 Overlap of current mode 237 with the previous mode: 0.000000001 Overlap of current mode 238 with the previous mode: 0.000000001 Overlap of current mode 239 with the previous mode: 0.000000000 Overlap of current mode 240 with the previous mode: 0.000000004 Overlap of current mode 241 with the previous mode: 0.000000001 Overlap of current mode 242 with the previous mode: 0.000000004 Overlap of current mode 243 with the previous mode: 0.000000006 Overlap of current mode 244 with the previous mode: 0.000000005 Overlap of current mode 245 with the previous mode: 0.000000000 Overlap of current mode 246 with the previous mode: 0.000000002 Overlap of current mode 247 with the previous mode: 0.000000002 Overlap of current mode 248 with the previous mode: 0.000000001 Overlap of current mode 249 with the previous mode: 0.000000001 Overlap of current mode 250 with the previous mode: 0.000000002 Overlap of current mode 251 with the previous mode: 0.000000004 Overlap of current mode 252 with the previous mode: 0.000000005 Overlap of current mode 253 with the previous mode: 0.000000001 Overlap of current mode 254 with the previous mode: 0.000000001 Overlap of current mode 255 with the previous mode: 0.000000001 Overlap of current mode 256 with the previous mode: 0.000000002 Overlap of current mode 257 with the previous mode: 0.000000002 Overlap of current mode 258 with the previous mode: 0.000000003 Overlap of current mode 259 with the previous mode: 0.000000005 Overlap of current mode 260 with the previous mode: 0.000000005 Overlap of current mode 261 with the previous mode: 0.000000002 Overlap of current mode 262 with the previous mode: 0.000000002 Overlap of current mode 263 with the previous mode: 0.000000003 Overlap of current mode 264 with the previous mode: 0.000000002 Overlap of current mode 265 with the previous mode: 0.000000003 Overlap of current mode 266 with the previous mode: 0.000000001 Overlap of current mode 267 with the previous mode: 0.000000003 Overlap of current mode 268 with the previous mode: 0.000000001 Overlap of current mode 269 with the previous mode: 0.000000002 Overlap of current mode 270 with the previous mode: 0.000000001 Overlap of current mode 271 with the previous mode: 0.000000004 Overlap of current mode 272 with the previous mode: 0.000000002 Overlap of current mode 273 with the previous mode: 0.000000002 Overlap of current mode 274 with the previous mode: 0.000000002 Overlap of current mode 275 with the previous mode: 0.000000002 Overlap of current mode 276 with the previous mode: 0.000000004 Overlap of current mode 277 with the previous mode: 0.000000002 Overlap of current mode 278 with the previous mode: 0.000000004 Overlap of current mode 279 with the previous mode: 0.000000002 Overlap of current mode 280 with the previous mode: 0.000000001 Overlap of current mode 281 with the previous mode: 0.000000000 Overlap of current mode 282 with the previous mode: 0.000000002 Overlap of current mode 283 with the previous mode: 0.000000001 Overlap of current mode 284 with the previous mode: 0.000000001 Overlap of current mode 285 with the previous mode: 0.000000001 Overlap of current mode 286 with the previous mode: 0.000000001 Overlap of current mode 287 with the previous mode: 0.000000001 Overlap of current mode 288 with the previous mode: 0.000000004 Overlap of current mode 289 with the previous mode: 0.000000004 Overlap of current mode 290 with the previous mode: 0.000000002 Overlap of current mode 291 with the previous mode: 0.000000001 Overlap of current mode 292 with the previous mode: 0.000000003 Overlap of current mode 293 with the previous mode: 0.000000005 Overlap of current mode 294 with the previous mode: 0.000000001 Overlap of current mode 295 with the previous mode: 0.000000000 Overlap of current mode 296 with the previous mode: 0.000000007 Overlap of current mode 297 with the previous mode: 0.000000003 Overlap of current mode 298 with the previous mode: 0.000000002 Overlap of current mode 299 with the previous mode: 0.000000005 Overlap of current mode 300 with the previous mode: 0.000000004 Overlap of current mode 301 with the previous mode: 0.000000002 Overlap of current mode 302 with the previous mode: 0.000000002 Overlap of current mode 303 with the previous mode: 0.000000349 Overlap of current mode with the previous mode: 0.987746834 Searching for lambda that maximizes along mode: 1 TS mode is mode number 1 with eigenvalue -0.00022325 and components: 1. 0.00016299 2. 0.00061968 3. -0.00017551 4. 0.00040293 5. 0.00012290 6. 0.00133142 7. -0.02867366 8. 0.04442470 9. 0.02438035 10. -0.00045669 11. -0.00140542 12. -0.00002153 13. 0.00873666 14. 0.00616512 15. -0.00417945 16. -0.03940503 17. -0.03233673 18. 0.00134582 19. -0.00028440 20. -0.00090909 21. -0.00028870 22. -0.00026066 23. 0.00015015 24. -0.00003103 25. -0.00009285 26. 0.00007186 27. -0.00011454 28. -0.00006998 29. 0.00019259 30. -0.00044294 31. 0.00019252 32. 0.00101286 33. 0.00116484 34. 0.00097375 35. -0.00038644 36. -0.00376430 37. -0.00397203 38. -0.00023622 39. 0.00024356 40. -0.00073819 41. 0.00004397 42. -0.00051421 43. -0.00030044 44. -0.00045648 45. -0.00139016 46. -0.00063441 47. -0.00024490 48. 0.35033425 49. -0.37225287 50. 0.00442918 51. 0.00091555 52. -0.00118078 53. -0.00006450 54. 0.00149396 55. -0.00008817 56. 0.00029646 57. 0.00056802 58. 0.00081437 59. -0.00138069 60. 0.00234999 61. -0.00250882 62. 0.00030488 63. 0.00000608 64. -0.00057647 65. -0.00119641 66. 0.00067624 67. -0.00007063 68. 0.00118728 69. -0.00081551 70. -0.00021369 71. 0.00115509 72. 0.00042282 73. -0.00032724 74. -0.00022001 75. 0.00311244 76. -0.00068231 77. 0.00063153 78. -0.00158924 79. -0.00080326 80. -0.00069182 81. -0.00304132 82. 0.00305264 83. -0.00072850 84. 0.00047075 85. 0.00229285 86. -0.00231707 87. -0.01237614 88. 0.00481140 89. -0.02250207 90. 0.06164651 91. -0.03138480 92. 0.00456363 93. -0.00929518 94. 0.02451498 95. -0.00738461 96. -0.01286809 97. 0.00090809 98. 0.00385882 99. -0.02054073 100. 0.22311086 101. 0.05193491 102. -0.10315608 103. -0.00872405 104. 0.01189440 105. -0.01398390 106. -0.01166852 107. 0.01447000 108. 0.00365919 109. -0.00664794 110. 0.01812749 111. -0.00063923 112. -0.00645672 113. -0.00018169 114. 0.00336376 115. 0.00170036 116. 0.00277426 117. 0.00426563 118. 0.00049269 119. -0.00494014 120. 0.00258518 121. -0.00394198 122. 0.00105553 123. 0.00359005 124. -0.00084988 125. 0.01007713 126. -0.02040882 127. 0.00969599 128. -0.00324267 129. 0.00579136 130. -0.00161583 131. -0.01023123 132. 0.00310801 133. 0.00456205 134. -0.00153192 135. 0.00066416 136. 0.00090401 137. -0.01013298 138. 0.00459480 139. -0.00095152 140. 0.00514447 141. -0.03523431 142. 0.00819063 143. 0.06653768 144. -0.22944938 145. -0.00582422 146. 0.01672026 147. -0.00698683 148. 0.01138147 149. 0.01143465 150. -0.00063030 151. 0.00502425 152. -0.02026089 153. 0.00090611 154. 0.00409107 155. -0.00463525 156. 0.00229625 157. 0.00128618 158. -0.00392528 159. -0.00111058 160. -0.00135222 161. -0.00132321 162. 0.00386644 163. -0.00319515 164. 0.00330485 165. 0.00214910 166. 0.00371066 167. 0.00004758 168. -0.00203850 169. 0.00040243 170. -0.00370657 171. 0.00633852 172. -0.00165705 173. 0.00374542 174. -0.00032880 175. 0.00241717 176. 0.02707042 177. 0.03003176 178. 0.02607740 179. 0.02610152 180. 0.03100066 181. -0.00416987 182. -0.00457917 183. -0.00294242 184. -0.00436088 185. -0.00599762 186. -0.00253313 187. -0.00362817 188. -0.00611800 189. -0.00317151 190. -0.00289535 191. -0.00685082 192. -0.00639416 193. -0.00052847 194. -0.00005232 195. -0.00290254 196. 0.00046863 197. -0.00242639 198. -0.00190544 199. -0.05386992 200. 0.00315107 201. 0.00733619 202. 0.00638479 203. -0.05805505 204. -0.05482133 205. -0.06832462 206. -0.06670187 207. -0.07524374 208. -0.08622562 209. -0.05734274 210. -0.08460287 211. -0.11373742 212. -0.08502029 213. 0.04321301 214. 0.07342825 215. 0.10214539 216. -0.14395267 217. -0.09734695 218. 0.19110540 219. 0.00267584 220. -0.10163055 221. 0.18682180 222. -0.00160777 223. -0.03877965 224. -0.04769060 225. -0.03603610 226. -0.04219965 227. -0.05111060 228. -0.03261610 229. -0.01675143 230. -0.01254333 231. -0.01296136 232. -0.01451841 233. -0.01830847 234. -0.01410037 235. -0.02492718 236. -0.02081172 237. -0.02228561 238. -0.02734489 239. -0.02322942 240. -0.02470331 241. 0.01360018 242. 0.01534157 243. 0.01343371 244. 0.01998786 245. 0.02172925 246. 0.01982139 247. -0.00748669 248. -0.02836901 249. -0.02935886 250. -0.01653362 251. -0.03741595 252. -0.03840580 253. -0.06573063 254. -0.05492829 255. 0.15769000 256. 0.16849235 257. 0.17544272 258. 0.18560995 259. -0.02540367 260. 0.16678173 261. -0.04797792 262. -0.04779451 263. -0.25880813 264. -0.06662272 265. 0.19768020 266. 0.13288495 267. -0.08859468 268. 0.19806662 269. 0.13327137 270. -0.08820827 271. 0.01077274 272. 0.01153809 273. -0.00298412 274. 0.01166251 275. 0.01242785 276. -0.00209435 277. 0.01752823 278. 0.01217763 279. 0.01499692 280. 0.01854127 281. 0.01319067 282. 0.01600997 283. 0.05123500 284. -0.01409102 285. -0.01440619 286. 0.05377571 287. -0.01155032 288. -0.01186548 289. 0.00681493 290. 0.01112076 291. 0.01252200 292. -0.00199406 293. -0.00274960 294. -0.00124053 295. 0.00311970 296. 0.00236416 297. 0.01635305 298. 0.00387323 299. 0.01064599 300. 0.01495182 301. 0.02275289 302. 0.05172325 303. -0.04899616 304. -0.08952406 Lambda that maximizes along the TS mode: 0.00058142 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00259838 step = -0.05010437 In cycle 2: lambdaN = -0.00251163 step = -0.00008675 In cycle 3: lambdaN = -0.00238679 step = -0.00012484 In cycle 4: lambdaN = -0.00227051 step = -0.00011628 In cycle 5: lambdaN = -0.00222551 step = -0.00004500 In cycle 6: lambdaN = -0.00222174 step = -0.00000377 In cycle 7: lambdaN = -0.00222172 step = -0.00000002 In cycle 8: lambdaN = -0.00222172 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0507 fct2 99990.0527 fct3 0.0000 lambda1 -0.0527 lambda2 -99990.0527 Using lambda anyway Hessian diagonal increased by 0.0019 Overlap of current mode 0 with the previous mode: 0.000000000 Overlap of current mode 1 with the previous mode: 1.000000000 Overlap of current mode 2 with the previous mode: 0.000000000 Overlap of current mode 3 with the previous mode: 0.000000000 Overlap of current mode 4 with the previous mode: 0.000000000 Overlap of current mode 5 with the previous mode: 0.000000000 Overlap of current mode 6 with the previous mode: 0.000000000 Overlap of current mode 7 with the previous mode: 0.000000000 Overlap of current mode 8 with the previous mode: 0.000000000 Overlap of current mode 9 with the previous mode: 0.000000000 Overlap of current mode 10 with the previous mode: 0.000000000 Overlap of current mode 11 with the previous mode: 0.000000000 Overlap of current mode 12 with the previous mode: 0.000000000 Overlap of current mode 13 with the previous mode: 0.000000000 Overlap of current mode 14 with the previous mode: 0.000000000 Overlap of current mode 15 with the previous mode: 0.000000000 Overlap of current mode 16 with the previous mode: 0.000000000 Overlap of current mode 17 with the previous mode: 0.000000000 Overlap of current mode 18 with the previous mode: 0.000000000 Overlap of current mode 19 with the previous mode: 0.000000000 Overlap of current mode 20 with the previous mode: 0.000000000 Overlap of current mode 21 with the previous mode: 0.000000000 Overlap of current mode 22 with the previous mode: 0.000000000 Overlap of current mode 23 with the previous mode: 0.000000000 Overlap of current mode 24 with the previous mode: 0.000000000 Overlap of current mode 25 with the previous mode: 0.000000000 Overlap of current mode 26 with the previous mode: 0.000000000 Overlap of current mode 27 with the previous mode: 0.000000000 Overlap of current mode 28 with the previous mode: 0.000000000 Overlap of current mode 29 with the previous mode: 0.000000000 Overlap of current mode 30 with the previous mode: 0.000000000 Overlap of current mode 31 with the previous mode: 0.000000000 Overlap of current mode 32 with the previous mode: 0.000000000 Overlap of current mode 33 with the previous mode: 0.000000000 Overlap of current mode 34 with the previous mode: 0.000000000 Overlap of current mode 35 with the previous mode: 0.000000000 Overlap of current mode 36 with the previous mode: 0.000000000 Overlap of current mode 37 with the previous mode: 0.000000000 Overlap of current mode 38 with the previous mode: 0.000000000 Overlap of current mode 39 with the previous mode: 0.000000000 Overlap of current mode 40 with the previous mode: 0.000000000 Overlap of current mode 41 with the previous mode: 0.000000000 Overlap of current mode 42 with the previous mode: 0.000000000 Overlap of current mode 43 with the previous mode: 0.000000000 Overlap of current mode 44 with the previous mode: 0.000000000 Overlap of current mode 45 with the previous mode: 0.000000000 Overlap of current mode 46 with the previous mode: 0.000000000 Overlap of current mode 47 with the previous mode: 0.000000000 Overlap of current mode 48 with the previous mode: 0.000000000 Overlap of current mode 49 with the previous mode: 0.000000000 Overlap of current mode 50 with the previous mode: 0.000000000 Overlap of current mode 51 with the previous mode: 0.000000000 Overlap of current mode 52 with the previous mode: 0.000000000 Overlap of current mode 53 with the previous mode: 0.000000000 Overlap of current mode 54 with the previous mode: 0.000000000 Overlap of current mode 55 with the previous mode: 0.000000000 Overlap of current mode 56 with the previous mode: 0.000000000 Overlap of current mode 57 with the previous mode: 0.000000000 Overlap of current mode 58 with the previous mode: 0.000000000 Overlap of current mode 59 with the previous mode: 0.000000000 Overlap of current mode 60 with the previous mode: 0.000000000 Overlap of current mode 61 with the previous mode: 0.000000000 Overlap of current mode 62 with the previous mode: 0.000000000 Overlap of current mode 63 with the previous mode: 0.000000000 Overlap of current mode 64 with the previous mode: 0.000000000 Overlap of current mode 65 with the previous mode: 0.000000000 Overlap of current mode 66 with the previous mode: 0.000000000 Overlap of current mode 67 with the previous mode: 0.000000000 Overlap of current mode 68 with the previous mode: 0.000000000 Overlap of current mode 69 with the previous mode: 0.000000000 Overlap of current mode 70 with the previous mode: 0.000000000 Overlap of current mode 71 with the previous mode: 0.000000000 Overlap of current mode 72 with the previous mode: 0.000000000 Overlap of current mode 73 with the previous mode: 0.000000000 Overlap of current mode 74 with the previous mode: 0.000000000 Overlap of current mode 75 with the previous mode: 0.000000000 Overlap of current mode 76 with the previous mode: 0.000000000 Overlap of current mode 77 with the previous mode: 0.000000000 Overlap of current mode 78 with the previous mode: 0.000000000 Overlap of current mode 79 with the previous mode: 0.000000000 Overlap of current mode 80 with the previous mode: 0.000000000 Overlap of current mode 81 with the previous mode: 0.000000000 Overlap of current mode 82 with the previous mode: 0.000000000 Overlap of current mode 83 with the previous mode: 0.000000000 Overlap of current mode 84 with the previous mode: 0.000000000 Overlap of current mode 85 with the previous mode: 0.000000000 Overlap of current mode 86 with the previous mode: 0.000000000 Overlap of current mode 87 with the previous mode: 0.000000000 Overlap of current mode 88 with the previous mode: 0.000000000 Overlap of current mode 89 with the previous mode: 0.000000000 Overlap of current mode 90 with the previous mode: 0.000000000 Overlap of current mode 91 with the previous mode: 0.000000000 Overlap of current mode 92 with the previous mode: 0.000000000 Overlap of current mode 93 with the previous mode: 0.000000000 Overlap of current mode 94 with the previous mode: 0.000000000 Overlap of current mode 95 with the previous mode: 0.000000000 Overlap of current mode 96 with the previous mode: 0.000000000 Overlap of current mode 97 with the previous mode: 0.000000000 Overlap of current mode 98 with the previous mode: 0.000000000 Overlap of current mode 99 with the previous mode: 0.000000000 Overlap of current mode 100 with the previous mode: 0.000000000 Overlap of current mode 101 with the previous mode: 0.000000000 Overlap of current mode 102 with the previous mode: 0.000000000 Overlap of current mode 103 with the previous mode: 0.000000000 Overlap of current mode 104 with the previous mode: 0.000000000 Overlap of current mode 105 with the previous mode: 0.000000000 Overlap of current mode 106 with the previous mode: 0.000000000 Overlap of current mode 107 with the previous mode: 0.000000000 Overlap of current mode 108 with the previous mode: 0.000000000 Overlap of current mode 109 with the previous mode: 0.000000000 Overlap of current mode 110 with the previous mode: 0.000000000 Overlap of current mode 111 with the previous mode: 0.000000000 Overlap of current mode 112 with the previous mode: 0.000000000 Overlap of current mode 113 with the previous mode: 0.000000000 Overlap of current mode 114 with the previous mode: 0.000000000 Overlap of current mode 115 with the previous mode: 0.000000000 Overlap of current mode 116 with the previous mode: 0.000000000 Overlap of current mode 117 with the previous mode: 0.000000000 Overlap of current mode 118 with the previous mode: 0.000000000 Overlap of current mode 119 with the previous mode: 0.000000000 Overlap of current mode 120 with the previous mode: 0.000000000 Overlap of current mode 121 with the previous mode: 0.000000000 Overlap of current mode 122 with the previous mode: 0.000000000 Overlap of current mode 123 with the previous mode: 0.000000000 Overlap of current mode 124 with the previous mode: 0.000000000 Overlap of current mode 125 with the previous mode: 0.000000000 Overlap of current mode 126 with the previous mode: 0.000000000 Overlap of current mode 127 with the previous mode: 0.000000000 Overlap of current mode 128 with the previous mode: 0.000000000 Overlap of current mode 129 with the previous mode: 0.000000000 Overlap of current mode 130 with the previous mode: 0.000000000 Overlap of current mode 131 with the previous mode: 0.000000000 Overlap of current mode 132 with the previous mode: 0.000000000 Overlap of current mode 133 with the previous mode: 0.000000000 Overlap of current mode 134 with the previous mode: 0.000000000 Overlap of current mode 135 with the previous mode: 0.000000000 Overlap of current mode 136 with the previous mode: 0.000000000 Overlap of current mode 137 with the previous mode: 0.000000000 Overlap of current mode 138 with the previous mode: 0.000000000 Overlap of current mode 139 with the previous mode: 0.000000000 Overlap of current mode 140 with the previous mode: 0.000000000 Overlap of current mode 141 with the previous mode: 0.000000000 Overlap of current mode 142 with the previous mode: 0.000000000 Overlap of current mode 143 with the previous mode: 0.000000000 Overlap of current mode 144 with the previous mode: 0.000000000 Overlap of current mode 145 with the previous mode: 0.000000000 Overlap of current mode 146 with the previous mode: 0.000000000 Overlap of current mode 147 with the previous mode: 0.000000000 Overlap of current mode 148 with the previous mode: 0.000000000 Overlap of current mode 149 with the previous mode: 0.000000000 Overlap of current mode 150 with the previous mode: 0.000000000 Overlap of current mode 151 with the previous mode: 0.000000000 Overlap of current mode 152 with the previous mode: 0.000000000 Overlap of current mode 153 with the previous mode: 0.000000000 Overlap of current mode 154 with the previous mode: 0.000000000 Overlap of current mode 155 with the previous mode: 0.000000000 Overlap of current mode 156 with the previous mode: 0.000000000 Overlap of current mode 157 with the previous mode: 0.000000000 Overlap of current mode 158 with the previous mode: 0.000000000 Overlap of current mode 159 with the previous mode: 0.000000000 Overlap of current mode 160 with the previous mode: 0.000000000 Overlap of current mode 161 with the previous mode: 0.000000000 Overlap of current mode 162 with the previous mode: 0.000000000 Overlap of current mode 163 with the previous mode: 0.000000000 Overlap of current mode 164 with the previous mode: 0.000000000 Overlap of current mode 165 with the previous mode: 0.000000000 Overlap of current mode 166 with the previous mode: 0.000000000 Overlap of current mode 167 with the previous mode: 0.000000000 Overlap of current mode 168 with the previous mode: 0.000000000 Overlap of current mode 169 with the previous mode: 0.000000000 Overlap of current mode 170 with the previous mode: 0.000000000 Overlap of current mode 171 with the previous mode: 0.000000000 Overlap of current mode 172 with the previous mode: 0.000000000 Overlap of current mode 173 with the previous mode: 0.000000000 Overlap of current mode 174 with the previous mode: 0.000000000 Overlap of current mode 175 with the previous mode: 0.000000000 Overlap of current mode 176 with the previous mode: 0.000000000 Overlap of current mode 177 with the previous mode: 0.000000000 Overlap of current mode 178 with the previous mode: 0.000000000 Overlap of current mode 179 with the previous mode: 0.000000000 Overlap of current mode 180 with the previous mode: 0.000000000 Overlap of current mode 181 with the previous mode: 0.000000000 Overlap of current mode 182 with the previous mode: 0.000000000 Overlap of current mode 183 with the previous mode: 0.000000000 Overlap of current mode 184 with the previous mode: 0.000000000 Overlap of current mode 185 with the previous mode: 0.000000000 Overlap of current mode 186 with the previous mode: 0.000000000 Overlap of current mode 187 with the previous mode: 0.000000000 Overlap of current mode 188 with the previous mode: 0.000000000 Overlap of current mode 189 with the previous mode: 0.000000000 Overlap of current mode 190 with the previous mode: 0.000000000 Overlap of current mode 191 with the previous mode: 0.000000000 Overlap of current mode 192 with the previous mode: 0.000000000 Overlap of current mode 193 with the previous mode: 0.000000000 Overlap of current mode 194 with the previous mode: 0.000000000 Overlap of current mode 195 with the previous mode: 0.000000000 Overlap of current mode 196 with the previous mode: 0.000000000 Overlap of current mode 197 with the previous mode: 0.000000000 Overlap of current mode 198 with the previous mode: 0.000000000 Overlap of current mode 199 with the previous mode: 0.000000000 Overlap of current mode 200 with the previous mode: 0.000000000 Overlap of current mode 201 with the previous mode: 0.000000000 Overlap of current mode 202 with the previous mode: 0.000000000 Overlap of current mode 203 with the previous mode: 0.000000000 Overlap of current mode 204 with the previous mode: 0.000000000 Overlap of current mode 205 with the previous mode: 0.000000000 Overlap of current mode 206 with the previous mode: 0.000000000 Overlap of current mode 207 with the previous mode: 0.000000000 Overlap of current mode 208 with the previous mode: 0.000000000 Overlap of current mode 209 with the previous mode: 0.000000000 Overlap of current mode 210 with the previous mode: 0.000000000 Overlap of current mode 211 with the previous mode: 0.000000000 Overlap of current mode 212 with the previous mode: 0.000000000 Overlap of current mode 213 with the previous mode: 0.000000000 Overlap of current mode 214 with the previous mode: 0.000000000 Overlap of current mode 215 with the previous mode: 0.000000000 Overlap of current mode 216 with the previous mode: 0.000000000 Overlap of current mode 217 with the previous mode: 0.000000000 Overlap of current mode 218 with the previous mode: 0.000000000 Overlap of current mode 219 with the previous mode: 0.000000000 Overlap of current mode 220 with the previous mode: 0.000000000 Overlap of current mode 221 with the previous mode: 0.000000000 Overlap of current mode 222 with the previous mode: 0.000000000 Overlap of current mode 223 with the previous mode: 0.000000000 Overlap of current mode 224 with the previous mode: 0.000000000 Overlap of current mode 225 with the previous mode: 0.000000000 Overlap of current mode 226 with the previous mode: 0.000000000 Overlap of current mode 227 with the previous mode: 0.000000000 Overlap of current mode 228 with the previous mode: 0.000000000 Overlap of current mode 229 with the previous mode: 0.000000000 Overlap of current mode 230 with the previous mode: 0.000000000 Overlap of current mode 231 with the previous mode: 0.000000000 Overlap of current mode 232 with the previous mode: 0.000000000 Overlap of current mode 233 with the previous mode: 0.000000000 Overlap of current mode 234 with the previous mode: 0.000000000 Overlap of current mode 235 with the previous mode: 0.000000000 Overlap of current mode 236 with the previous mode: 0.000000000 Overlap of current mode 237 with the previous mode: 0.000000000 Overlap of current mode 238 with the previous mode: 0.000000000 Overlap of current mode 239 with the previous mode: 0.000000000 Overlap of current mode 240 with the previous mode: 0.000000000 Overlap of current mode 241 with the previous mode: 0.000000000 Overlap of current mode 242 with the previous mode: 0.000000000 Overlap of current mode 243 with the previous mode: 0.000000000 Overlap of current mode 244 with the previous mode: 0.000000000 Overlap of current mode 245 with the previous mode: 0.000000000 Overlap of current mode 246 with the previous mode: 0.000000000 Overlap of current mode 247 with the previous mode: 0.000000000 Overlap of current mode 248 with the previous mode: 0.000000000 Overlap of current mode 249 with the previous mode: 0.000000000 Overlap of current mode 250 with the previous mode: 0.000000000 Overlap of current mode 251 with the previous mode: 0.000000000 Overlap of current mode 252 with the previous mode: 0.000000000 Overlap of current mode 253 with the previous mode: 0.000000000 Overlap of current mode 254 with the previous mode: 0.000000000 Overlap of current mode 255 with the previous mode: 0.000000000 Overlap of current mode 256 with the previous mode: 0.000000000 Overlap of current mode 257 with the previous mode: 0.000000000 Overlap of current mode 258 with the previous mode: 0.000000000 Overlap of current mode 259 with the previous mode: 0.000000000 Overlap of current mode 260 with the previous mode: 0.000000000 Overlap of current mode 261 with the previous mode: 0.000000000 Overlap of current mode 262 with the previous mode: 0.000000000 Overlap of current mode 263 with the previous mode: 0.000000000 Overlap of current mode 264 with the previous mode: 0.000000000 Overlap of current mode 265 with the previous mode: 0.000000000 Overlap of current mode 266 with the previous mode: 0.000000000 Overlap of current mode 267 with the previous mode: 0.000000000 Overlap of current mode 268 with the previous mode: 0.000000000 Overlap of current mode 269 with the previous mode: 0.000000000 Overlap of current mode 270 with the previous mode: 0.000000000 Overlap of current mode 271 with the previous mode: 0.000000000 Overlap of current mode 272 with the previous mode: 0.000000000 Overlap of current mode 273 with the previous mode: 0.000000000 Overlap of current mode 274 with the previous mode: 0.000000000 Overlap of current mode 275 with the previous mode: 0.000000000 Overlap of current mode 276 with the previous mode: 0.000000000 Overlap of current mode 277 with the previous mode: 0.000000000 Overlap of current mode 278 with the previous mode: 0.000000000 Overlap of current mode 279 with the previous mode: 0.000000000 Overlap of current mode 280 with the previous mode: 0.000000000 Overlap of current mode 281 with the previous mode: 0.000000000 Overlap of current mode 282 with the previous mode: 0.000000000 Overlap of current mode 283 with the previous mode: 0.000000000 Overlap of current mode 284 with the previous mode: 0.000000000 Overlap of current mode 285 with the previous mode: 0.000000000 Overlap of current mode 286 with the previous mode: 0.000000000 Overlap of current mode 287 with the previous mode: 0.000000000 Overlap of current mode 288 with the previous mode: 0.000000000 Overlap of current mode 289 with the previous mode: 0.000000000 Overlap of current mode 290 with the previous mode: 0.000000000 Overlap of current mode 291 with the previous mode: 0.000000000 Overlap of current mode 292 with the previous mode: 0.000000000 Overlap of current mode 293 with the previous mode: 0.000000000 Overlap of current mode 294 with the previous mode: 0.000000000 Overlap of current mode 295 with the previous mode: 0.000000000 Overlap of current mode 296 with the previous mode: 0.000000000 Overlap of current mode 297 with the previous mode: 0.000000000 Overlap of current mode 298 with the previous mode: 0.000000000 Overlap of current mode 299 with the previous mode: 0.000000000 Overlap of current mode 300 with the previous mode: 0.000000000 Overlap of current mode 301 with the previous mode: 0.000000000 Overlap of current mode 302 with the previous mode: 0.000000000 Overlap of current mode 303 with the previous mode: 0.000000000 Overlap of current mode with the previous mode: 1.000000000 Searching for lambda that maximizes along mode: 1 TS mode is mode number 1 with eigenvalue 0.00165199 and components: 1. 0.00016299 2. 0.00061968 3. -0.00017551 4. 0.00040293 5. 0.00012290 6. 0.00133142 7. -0.02867366 8. 0.04442470 9. 0.02438035 10. -0.00045669 11. -0.00140542 12. -0.00002153 13. 0.00873666 14. 0.00616512 15. -0.00417945 16. -0.03940503 17. -0.03233673 18. 0.00134582 19. -0.00028440 20. -0.00090909 21. -0.00028870 22. -0.00026066 23. 0.00015015 24. -0.00003103 25. -0.00009285 26. 0.00007186 27. -0.00011454 28. -0.00006998 29. 0.00019259 30. -0.00044294 31. 0.00019252 32. 0.00101286 33. 0.00116484 34. 0.00097375 35. -0.00038644 36. -0.00376430 37. -0.00397203 38. -0.00023622 39. 0.00024356 40. -0.00073819 41. 0.00004397 42. -0.00051421 43. -0.00030044 44. -0.00045648 45. -0.00139016 46. -0.00063441 47. -0.00024490 48. 0.35033425 49. -0.37225287 50. 0.00442918 51. 0.00091555 52. -0.00118078 53. -0.00006450 54. 0.00149396 55. -0.00008817 56. 0.00029646 57. 0.00056802 58. 0.00081437 59. -0.00138069 60. 0.00234999 61. -0.00250882 62. 0.00030488 63. 0.00000608 64. -0.00057647 65. -0.00119641 66. 0.00067624 67. -0.00007063 68. 0.00118728 69. -0.00081551 70. -0.00021369 71. 0.00115509 72. 0.00042282 73. -0.00032724 74. -0.00022001 75. 0.00311244 76. -0.00068231 77. 0.00063153 78. -0.00158924 79. -0.00080326 80. -0.00069182 81. -0.00304132 82. 0.00305264 83. -0.00072850 84. 0.00047075 85. 0.00229285 86. -0.00231707 87. -0.01237614 88. 0.00481140 89. -0.02250207 90. 0.06164651 91. -0.03138480 92. 0.00456363 93. -0.00929518 94. 0.02451498 95. -0.00738461 96. -0.01286809 97. 0.00090809 98. 0.00385882 99. -0.02054073 100. 0.22311086 101. 0.05193491 102. -0.10315608 103. -0.00872405 104. 0.01189440 105. -0.01398390 106. -0.01166852 107. 0.01447000 108. 0.00365919 109. -0.00664794 110. 0.01812749 111. -0.00063923 112. -0.00645672 113. -0.00018169 114. 0.00336376 115. 0.00170036 116. 0.00277426 117. 0.00426563 118. 0.00049269 119. -0.00494014 120. 0.00258518 121. -0.00394198 122. 0.00105553 123. 0.00359005 124. -0.00084988 125. 0.01007713 126. -0.02040882 127. 0.00969599 128. -0.00324267 129. 0.00579136 130. -0.00161583 131. -0.01023123 132. 0.00310801 133. 0.00456205 134. -0.00153192 135. 0.00066416 136. 0.00090401 137. -0.01013298 138. 0.00459480 139. -0.00095152 140. 0.00514447 141. -0.03523431 142. 0.00819063 143. 0.06653768 144. -0.22944938 145. -0.00582422 146. 0.01672026 147. -0.00698683 148. 0.01138147 149. 0.01143465 150. -0.00063030 151. 0.00502425 152. -0.02026089 153. 0.00090611 154. 0.00409107 155. -0.00463525 156. 0.00229625 157. 0.00128618 158. -0.00392528 159. -0.00111058 160. -0.00135222 161. -0.00132321 162. 0.00386644 163. -0.00319515 164. 0.00330485 165. 0.00214910 166. 0.00371066 167. 0.00004758 168. -0.00203850 169. 0.00040243 170. -0.00370657 171. 0.00633852 172. -0.00165705 173. 0.00374542 174. -0.00032880 175. 0.00241717 176. 0.02707042 177. 0.03003176 178. 0.02607740 179. 0.02610152 180. 0.03100066 181. -0.00416987 182. -0.00457917 183. -0.00294242 184. -0.00436088 185. -0.00599762 186. -0.00253313 187. -0.00362817 188. -0.00611800 189. -0.00317151 190. -0.00289535 191. -0.00685082 192. -0.00639416 193. -0.00052847 194. -0.00005232 195. -0.00290254 196. 0.00046863 197. -0.00242639 198. -0.00190544 199. -0.05386992 200. 0.00315107 201. 0.00733619 202. 0.00638479 203. -0.05805505 204. -0.05482133 205. -0.06832462 206. -0.06670187 207. -0.07524374 208. -0.08622562 209. -0.05734274 210. -0.08460287 211. -0.11373742 212. -0.08502029 213. 0.04321301 214. 0.07342825 215. 0.10214539 216. -0.14395267 217. -0.09734695 218. 0.19110540 219. 0.00267584 220. -0.10163055 221. 0.18682180 222. -0.00160777 223. -0.03877965 224. -0.04769060 225. -0.03603610 226. -0.04219965 227. -0.05111060 228. -0.03261610 229. -0.01675143 230. -0.01254333 231. -0.01296136 232. -0.01451841 233. -0.01830847 234. -0.01410037 235. -0.02492718 236. -0.02081172 237. -0.02228561 238. -0.02734489 239. -0.02322942 240. -0.02470331 241. 0.01360018 242. 0.01534157 243. 0.01343371 244. 0.01998786 245. 0.02172925 246. 0.01982139 247. -0.00748669 248. -0.02836901 249. -0.02935886 250. -0.01653362 251. -0.03741595 252. -0.03840580 253. -0.06573063 254. -0.05492829 255. 0.15769000 256. 0.16849235 257. 0.17544272 258. 0.18560995 259. -0.02540367 260. 0.16678173 261. -0.04797792 262. -0.04779451 263. -0.25880813 264. -0.06662272 265. 0.19768020 266. 0.13288495 267. -0.08859468 268. 0.19806662 269. 0.13327137 270. -0.08820827 271. 0.01077274 272. 0.01153809 273. -0.00298412 274. 0.01166251 275. 0.01242785 276. -0.00209435 277. 0.01752823 278. 0.01217763 279. 0.01499692 280. 0.01854127 281. 0.01319067 282. 0.01600997 283. 0.05123500 284. -0.01409102 285. -0.01440619 286. 0.05377571 287. -0.01155032 288. -0.01186548 289. 0.00681493 290. 0.01112076 291. 0.01252200 292. -0.00199406 293. -0.00274960 294. -0.00124053 295. 0.00311970 296. 0.00236416 297. 0.01635305 298. 0.00387323 299. 0.01064599 300. 0.01495182 301. 0.02275289 302. 0.05172325 303. -0.04899616 304. -0.08952406 Lambda that maximizes along the TS mode: 0.00189844 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00257552 step = -0.04825198 In cycle 2: lambdaN = -0.00351695 step = 0.00094143 In cycle 3: lambdaN = -0.00359266 step = 0.00007571 In cycle 4: lambdaN = -0.00359289 step = 0.00000022 In cycle 5: lambdaN = -0.00359289 step = 0.00000000 Lambda that minimizes along all other modes: -0.00359289 Calculated stepsize too large ( 1.8418 > 0.4500). Scaled with 0.2443. The final length of the internal step .... 0.4500 Converting the step to Cartesian space: Initial RMS(Int)= 0.0258092701 Transforming coordinates: Iter 0: RMS(Cart)= 0.0405170544 RMS(Int)= 0.0245940644 Iter 5: RMS(Cart)= 0.0000000097 RMS(Int)= 0.0000000063 done Storing new coordinates .... done The predicted energy change is .... 9.388213339 Previously predicted energy change .... 8.144070072 Actually observed energy change .... 0.001098227 Ratio of predicted to observed change .... 0.000134850 New trust radius .... 0.300000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0010982266 0.0000050000 NO RMS gradient 0.0012046560 0.0001000000 NO MAX gradient 0.0076426871 0.0003000000 NO RMS step 0.0258092701 0.0020000000 NO MAX step 0.0732976604 0.0040000000 NO ........................................................ Max(Bonds) 0.0388 Max(Angles) 4.20 Max(Dihed) 4.20 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3309 -0.000371 0.0000 1.3309 2. B(C 2,C 1) 1.5230 0.000155 -0.0005 1.5225 3. B(C 3,C 2) 1.5381 -0.000286 0.0003 1.5384 4. B(C 4,C 2) 1.5425 -0.000311 -0.0005 1.5421 5. B(C 5,C 4) 1.5323 0.000890 -0.0005 1.5318 6. B(C 6,C 5) 1.5422 0.001598 -0.0007 1.5415 7. B(C 7,C 6) 1.5674 0.003370 0.0074 1.5748 8. B(C 8,C 6) 1.5105 -0.005185 -0.0137 1.4968 9. B(C 9,C 8) 1.4963 -0.007496 -0.0064 1.4900 10. B(C 10,C 9) 1.5183 -0.001291 0.0008 1.5191 11. B(C 11,C 10) 1.5221 0.003191 -0.0008 1.5214 12. B(C 12,C 11) 1.5346 -0.002867 0.0011 1.5357 13. B(C 13,C 12) 1.5349 -0.003202 -0.0013 1.5336 14. B(C 14,C 12) 1.5307 -0.001949 -0.0011 1.5296 15. B(C 15,C 8) 1.4249 0.001576 0.0010 1.4259 16. B(C 15,C 12) 1.5507 0.004164 0.0126 1.5633 17. B(C 16,C 15) 1.5395 0.007643 0.0086 1.5481 18. B(C 17,C 16) 1.5197 -0.002851 0.0003 1.5200 19. B(C 18,C 17) 1.5230 0.000506 -0.0001 1.5229 20. B(C 18,C 6) 1.5465 0.001022 0.0007 1.5472 21. B(C 19,C 18) 1.5269 -0.000736 0.0003 1.5272 22. B(C 19,C 2) 1.5382 -0.001531 0.0005 1.5387 23. B(H 20,C 0) 1.0940 -0.000051 -0.0001 1.0940 24. B(H 21,C 0) 1.0911 0.000027 -0.0000 1.0911 25. B(H 22,C 1) 1.0964 0.000174 0.0000 1.0964 26. B(H 23,C 3) 1.0995 0.000039 0.0000 1.0995 27. B(H 24,C 3) 1.1009 0.000085 0.0000 1.1010 28. B(H 25,C 3) 1.0990 0.000062 0.0000 1.0990 29. B(H 26,C 4) 1.0999 -0.000033 -0.0001 1.0998 30. B(H 27,C 4) 1.1015 0.000166 0.0001 1.1016 31. B(H 28,C 5) 1.0997 0.000053 -0.0001 1.0995 32. B(H 29,C 5) 1.1031 -0.000243 -0.0002 1.1029 33. B(H 30,C 7) 1.0982 0.000050 -0.0003 1.0979 34. B(H 31,C 7) 1.0984 -0.000279 -0.0002 1.0982 35. B(H 32,C 7) 1.0965 -0.000056 0.0002 1.0968 36. B(H 33,C 9) 1.1057 0.001237 0.0011 1.1068 37. B(H 34,C 9) 1.1013 0.001270 0.0007 1.1020 38. B(H 35,C 10) 1.1033 -0.000334 0.0002 1.1034 39. B(H 36,C 10) 1.0971 -0.000022 -0.0000 1.0971 40. B(H 37,C 11) 1.1039 0.000516 0.0001 1.1040 41. B(H 38,C 11) 1.0991 -0.000065 -0.0000 1.0991 42. B(H 39,C 13) 1.0973 0.000045 0.0001 1.0974 43. B(H 40,C 13) 1.1013 0.000011 0.0000 1.1013 44. B(H 41,C 13) 1.0991 0.000077 0.0001 1.0992 45. B(H 42,C 14) 1.1002 0.000310 0.0003 1.1005 46. B(H 43,C 14) 1.1010 0.000226 0.0002 1.1012 47. B(H 44,C 14) 1.0991 0.000219 0.0000 1.0991 48. B(H 45,C 15) 1.2748 0.001553 -0.0388 1.2360 0.35 49. B(H 45,C 8) 1.3600 -0.003119 0.0388 1.3988 0.37 50. B(H 46,C 16) 1.0995 -0.001405 -0.0009 1.0986 51. B(H 47,C 16) 1.0938 -0.000704 -0.0000 1.0938 52. B(H 48,C 17) 1.1015 0.000185 0.0002 1.1017 53. B(H 49,C 17) 1.0987 -0.000110 0.0000 1.0988 54. B(H 50,C 18) 1.1064 -0.000404 -0.0003 1.1061 55. B(H 51,C 19) 1.1030 -0.000058 0.0001 1.1031 56. B(H 52,C 19) 1.1021 -0.000148 -0.0000 1.1020 57. A(H 20,C 0,H 21) 116.78 0.000093 -0.03 116.75 58. A(C 1,C 0,H 21) 121.06 -0.000227 -0.00 121.05 59. A(C 1,C 0,H 20) 122.16 0.000133 0.03 122.19 60. A(C 2,C 1,H 22) 116.12 -0.000583 -0.08 116.04 61. A(C 0,C 1,C 2) 125.27 0.000890 0.05 125.32 62. A(C 0,C 1,H 22) 118.60 -0.000307 0.02 118.62 63. A(C 4,C 2,C 19) 109.03 0.000069 -0.07 108.96 64. A(C 3,C 2,C 4) 110.37 -0.000360 0.06 110.43 65. A(C 1,C 2,C 4) 110.24 0.000764 0.10 110.34 66. A(C 1,C 2,C 3) 108.66 0.000067 -0.14 108.52 67. A(C 3,C 2,C 19) 110.46 0.000274 0.05 110.51 68. A(C 1,C 2,C 19) 108.04 -0.000814 0.01 108.05 69. A(H 24,C 3,H 25) 107.92 0.000226 0.05 107.97 70. A(H 23,C 3,H 25) 107.57 -0.000074 0.01 107.57 71. A(H 23,C 3,H 24) 107.89 -0.000015 -0.06 107.84 72. A(C 2,C 3,H 23) 110.36 -0.000144 0.00 110.36 73. A(C 2,C 3,H 25) 110.09 -0.000149 -0.03 110.06 74. A(C 2,C 3,H 24) 112.83 0.000155 0.03 112.86 75. A(C 5,C 4,H 26) 108.65 0.000351 -0.18 108.47 76. A(C 2,C 4,H 27) 109.21 0.000269 -0.04 109.18 77. A(C 2,C 4,C 5) 113.86 0.000071 -0.04 113.83 78. A(C 2,C 4,H 26) 109.44 -0.000322 0.13 109.57 79. A(C 5,C 4,H 27) 109.60 -0.000132 0.06 109.65 80. A(H 26,C 4,H 27) 105.77 -0.000266 0.07 105.84 81. A(C 6,C 5,H 28) 110.42 -0.000177 0.10 110.53 82. A(C 4,C 5,C 6) 111.77 -0.000254 -0.05 111.72 83. A(C 4,C 5,H 28) 108.43 -0.000142 0.01 108.44 84. A(C 4,C 5,H 29) 109.99 0.000301 -0.04 109.96 85. A(C 6,C 5,H 29) 108.98 0.000113 -0.08 108.90 86. A(H 28,C 5,H 29) 107.14 0.000180 0.05 107.19 87. A(C 5,C 6,C 18) 108.45 -0.001190 0.51 108.96 88. A(C 7,C 6,C 18) 112.28 0.001177 -0.21 112.07 89. A(C 8,C 6,C 18) 111.93 0.000768 0.72 112.65 90. A(C 7,C 6,C 8) 99.73 -0.003506 -1.94 97.79 91. A(C 5,C 6,C 8) 114.66 0.002320 0.88 115.55 92. A(C 5,C 6,C 7) 109.64 0.000441 -0.14 109.50 93. A(H 30,C 7,H 32) 108.14 0.001315 0.22 108.36 94. A(C 6,C 7,H 32) 108.89 -0.002091 -0.75 108.15 95. A(H 30,C 7,H 31) 108.11 -0.000715 0.31 108.43 96. A(C 6,C 7,H 31) 113.09 0.001532 0.40 113.50 97. A(C 6,C 7,H 30) 110.66 -0.000231 -0.02 110.64 98. A(H 31,C 7,H 32) 107.80 0.000234 -0.17 107.63 99. A(C 6,C 8,C 15) 121.07 0.000194 0.83 121.90 100. A(C 15,C 8,H 45) 54.42 0.000885 -4.20 50.22 101. A(C 9,C 8,H 45) 100.81 -0.001500 -1.63 99.18 102. A(C 6,C 8,H 45) 116.64 0.001094 3.61 120.24 103. A(C 6,C 8,C 9) 118.51 0.000024 0.31 118.82 104. A(C 9,C 8,C 15) 120.33 -0.000240 -0.43 119.90 105. A(C 8,C 9,C 10) 114.18 0.002025 0.49 114.67 106. A(C 10,C 9,H 34) 112.33 0.001762 0.24 112.56 107. A(H 33,C 9,H 34) 105.47 -0.000323 -0.54 104.93 108. A(C 8,C 9,H 34) 107.31 -0.001992 0.08 107.38 109. A(C 10,C 9,H 33) 110.76 -0.000529 0.35 111.11 110. A(C 8,C 9,H 33) 106.25 -0.001299 -0.75 105.49 111. A(C 9,C 10,C 11) 108.82 -0.000792 0.14 108.96 112. A(C 11,C 10,H 36) 111.70 0.001150 0.16 111.85 113. A(H 35,C 10,H 36) 105.80 -0.000774 0.10 105.90 114. A(C 9,C 10,H 36) 109.60 -0.000169 -0.15 109.45 115. A(C 11,C 10,H 35) 111.46 0.001293 -0.23 111.23 116. A(C 9,C 10,H 35) 109.42 -0.000738 -0.03 109.39 117. A(C 10,C 11,C 12) 112.96 0.000809 -0.21 112.74 118. A(H 37,C 11,H 38) 106.82 0.000120 -0.06 106.75 119. A(C 12,C 11,H 38) 108.64 0.000242 0.12 108.76 120. A(C 10,C 11,H 38) 111.13 -0.000703 -0.02 111.12 121. A(C 12,C 11,H 37) 108.49 -0.000819 0.25 108.73 122. A(C 10,C 11,H 37) 108.59 0.000304 -0.05 108.54 123. A(C 11,C 12,C 14) 111.31 0.000422 -0.19 111.12 124. A(C 11,C 12,C 13) 107.33 0.000443 -0.00 107.33 125. A(C 14,C 12,C 15) 110.31 0.001106 -0.54 109.77 126. A(C 13,C 12,C 15) 107.81 0.001335 0.81 108.62 127. A(C 11,C 12,C 15) 110.58 -0.002099 -0.17 110.41 128. A(C 13,C 12,C 14) 109.37 -0.001199 0.14 109.51 129. A(H 39,C 13,H 41) 106.76 -0.001630 -0.10 106.66 130. A(H 40,C 13,H 41) 107.69 0.000205 0.04 107.73 131. A(C 12,C 13,H 41) 108.92 0.002398 0.17 109.09 132. A(H 39,C 13,H 40) 108.70 0.000181 -0.05 108.64 133. A(C 12,C 13,H 40) 111.37 -0.001367 -0.09 111.28 134. A(C 12,C 13,H 39) 113.17 0.000210 0.02 113.19 135. A(H 43,C 14,H 44) 107.71 -0.000462 0.01 107.71 136. A(H 42,C 14,H 44) 107.33 -0.000501 0.01 107.33 137. A(C 12,C 14,H 44) 109.80 0.001147 0.29 110.09 138. A(H 42,C 14,H 43) 108.26 0.000072 -0.15 108.10 139. A(C 12,C 14,H 43) 112.19 0.000521 -0.04 112.15 140. A(C 12,C 14,H 42) 111.37 -0.000824 -0.12 111.25 141. A(C 16,C 15,H 45) 105.31 0.001701 1.21 106.52 142. A(C 12,C 15,C 16) 116.36 -0.000819 -0.26 116.10 143. A(C 12,C 15,H 45) 110.94 0.000780 -2.95 108.00 144. A(C 8,C 15,H 45) 60.19 -0.002138 4.20 64.39 145. A(C 8,C 15,C 16) 121.04 0.000490 0.21 121.25 146. A(C 8,C 15,C 12) 122.16 0.000302 -0.68 121.48 147. A(H 46,C 16,H 47) 106.08 0.000530 0.12 106.20 148. A(C 15,C 16,C 17) 113.34 -0.003240 -0.06 113.28 149. A(C 17,C 16,H 47) 110.46 -0.001957 -0.27 110.19 150. A(C 15,C 16,H 47) 108.46 0.002214 -0.03 108.42 151. A(C 17,C 16,H 46) 109.23 -0.000526 -0.14 109.10 152. A(C 15,C 16,H 46) 109.00 0.003303 0.32 109.32 153. A(C 16,C 17,C 18) 110.67 0.001733 -0.12 110.55 154. A(C 18,C 17,H 49) 109.86 -0.000610 -0.09 109.77 155. A(C 16,C 17,H 49) 109.65 -0.000045 0.04 109.69 156. A(C 18,C 17,H 48) 110.29 -0.000390 -0.14 110.15 157. A(H 48,C 17,H 49) 106.12 0.000268 0.00 106.12 158. A(C 16,C 17,H 48) 110.14 -0.001035 0.31 110.45 159. A(C 6,C 18,C 17) 111.40 0.000718 -0.06 111.34 160. A(C 19,C 18,H 50) 107.53 0.000206 -0.01 107.52 161. A(C 17,C 18,H 50) 107.70 0.000667 0.00 107.70 162. A(C 6,C 18,H 50) 105.85 -0.000269 -0.10 105.76 163. A(C 17,C 18,C 19) 112.00 -0.001572 0.26 112.26 164. A(C 6,C 18,C 19) 112.00 0.000332 -0.11 111.89 165. A(H 51,C 19,H 52) 105.56 -0.000083 -0.04 105.51 166. A(C 18,C 19,H 52) 108.25 -0.000481 -0.11 108.14 167. A(C 2,C 19,H 52) 109.06 0.000084 0.00 109.07 168. A(C 18,C 19,H 51) 109.46 -0.000379 0.13 109.59 169. A(C 2,C 19,H 51) 109.56 0.000015 -0.06 109.50 170. A(C 2,C 19,C 18) 114.57 0.000774 0.06 114.63 171. A(C 8,H 45,C 15) 65.38 0.001253 -0.36 65.03 172. D(H 22,C 1,C 0,H 20) -179.49 0.000025 0.09 -179.40 173. D(C 2,C 1,C 0,H 21) 179.11 -0.000018 -0.36 178.76 174. D(H 22,C 1,C 0,H 21) 0.17 -0.000084 0.07 0.24 175. D(C 2,C 1,C 0,H 20) -0.55 0.000090 -0.34 -0.89 176. D(C 3,C 2,C 1,C 0) -68.37 0.000387 -2.98 -71.34 177. D(C 4,C 2,C 1,H 22) -128.33 0.000523 -3.35 -131.67 178. D(C 19,C 2,C 1,C 0) 171.76 0.000490 -2.96 168.80 179. D(C 4,C 2,C 1,C 0) 52.71 0.000457 -2.93 49.78 180. D(C 3,C 2,C 1,H 22) 110.60 0.000454 -3.39 107.21 181. D(H 24,C 3,C 2,C 19) -59.95 -0.000255 0.20 -59.75 182. D(H 24,C 3,C 2,C 4) 60.71 -0.000226 0.18 60.88 183. D(H 23,C 3,C 2,C 4) -178.51 -0.000242 0.13 -178.38 184. D(H 23,C 3,C 2,C 1) -57.52 0.000520 0.20 -57.32 185. D(H 24,C 3,C 2,C 1) -178.30 0.000535 0.24 -178.06 186. D(H 23,C 3,C 2,C 19) 60.84 -0.000271 0.15 60.98 187. D(H 26,C 4,C 2,C 19) 172.82 -0.000017 0.33 173.15 188. D(C 5,C 4,C 2,C 1) 169.48 -0.000781 0.50 169.98 189. D(H 26,C 4,C 2,C 3) 51.32 -0.000174 0.27 51.59 190. D(H 26,C 4,C 2,C 1) -68.73 -0.000516 0.35 -68.38 191. D(C 5,C 4,C 2,C 19) 51.03 -0.000282 0.48 51.51 192. D(C 5,C 4,C 2,C 3) -70.48 -0.000439 0.43 -70.05 193. D(H 28,C 5,C 4,H 27) -55.81 0.000253 -0.05 -55.85 194. D(H 28,C 5,C 4,H 26) 59.32 0.000059 -0.04 59.28 195. D(C 6,C 5,C 4,H 27) 66.14 -0.000229 0.06 66.20 196. D(H 28,C 5,C 4,C 2) -178.45 -0.000048 -0.02 -178.47 197. D(C 6,C 5,C 4,H 26) -178.73 -0.000423 0.07 -178.66 198. D(C 6,C 5,C 4,C 2) -56.50 -0.000530 0.09 -56.41 199. D(C 8,C 6,C 5,C 4) -177.49 0.002069 1.47 -176.02 200. D(C 7,C 6,C 5,H 29) 171.92 -0.000973 -0.39 171.53 201. D(C 7,C 6,C 5,C 4) -66.30 -0.000682 -0.52 -66.82 202. D(C 7,C 6,C 5,H 28) 54.50 -0.001155 -0.46 54.03 203. D(C 8,C 6,C 5,H 29) 60.73 0.001779 1.60 62.33 204. D(C 8,C 6,C 5,H 28) -56.69 0.001596 1.52 -55.17 205. D(H 31,C 7,C 6,C 8) -47.64 0.000431 2.66 -44.98 206. D(H 31,C 7,C 6,C 5) -168.36 -0.000579 2.72 -165.63 207. D(H 30,C 7,C 6,C 18) -167.52 -0.000168 2.98 -164.53 208. D(H 30,C 7,C 6,C 8) 73.82 0.000414 3.34 77.16 209. D(H 31,C 7,C 6,C 18) 71.02 -0.000151 2.31 73.33 210. D(H 30,C 7,C 6,C 5) -46.90 -0.000597 3.40 -43.49 211. D(C 15,C 8,C 6,C 7) 93.46 0.000263 4.20 97.66 212. D(C 15,C 8,C 6,C 5) -149.54 -0.000341 3.53 -146.01 213. D(C 9,C 8,C 6,C 18) 158.03 0.000948 -2.17 155.86 214. D(C 9,C 8,C 6,C 7) -83.04 0.000685 -3.19 -86.22 215. D(C 9,C 8,C 6,C 5) 33.96 0.000082 -4.14 29.83 216. D(C 15,C 8,C 6,C 18) -25.47 0.000526 4.20 -21.27 217. D(H 33,C 9,C 8,H 45) -168.21 0.000001 4.20 -164.01 218. D(H 33,C 9,C 8,C 15) -113.27 0.000210 -4.20 -117.47 219. D(H 33,C 9,C 8,C 6) 63.25 -0.000194 0.55 63.80 220. D(C 10,C 9,C 8,H 45) -45.83 -0.000324 4.20 -41.63 221. D(C 10,C 9,C 8,C 15) 9.11 -0.000115 -4.20 4.91 222. D(C 10,C 9,C 8,C 6) -174.37 -0.000518 0.76 -173.61 223. D(H 35,C 10,C 9,H 33) -165.85 0.000278 1.35 -164.50 224. D(H 35,C 10,C 9,C 8) 74.27 0.000945 1.73 76.00 225. D(C 11,C 10,C 9,H 34) -170.19 0.000022 1.27 -168.92 226. D(C 11,C 10,C 9,H 33) 72.16 -0.000355 1.57 73.72 227. D(C 11,C 10,C 9,C 8) -47.72 0.000313 1.94 -45.78 228. D(H 35,C 10,C 9,H 34) -48.20 0.000654 1.06 -47.14 229. D(H 37,C 11,C 10,H 35) -176.02 0.001027 0.27 -175.74 230. D(H 37,C 11,C 10,C 9) -55.27 0.000400 0.18 -55.09 231. D(H 37,C 11,C 10,H 36) 65.86 0.000391 0.18 66.04 232. D(C 12,C 11,C 10,H 36) -173.75 0.000086 0.32 -173.43 233. D(C 12,C 11,C 10,H 35) -55.63 0.000722 0.41 -55.22 234. D(C 12,C 11,C 10,C 9) 65.12 0.000094 0.32 65.43 235. D(C 14,C 12,C 11,H 38) -41.18 0.000713 0.95 -40.23 236. D(C 14,C 12,C 11,H 37) -156.95 0.000880 0.83 -156.12 237. D(C 14,C 12,C 11,C 10) 82.60 0.000545 0.87 83.47 238. D(C 13,C 12,C 11,H 38) 78.47 -0.000228 1.01 79.48 239. D(C 13,C 12,C 11,H 37) -37.30 -0.000061 0.89 -36.40 240. D(C 13,C 12,C 11,C 10) -157.74 -0.000396 0.93 -156.81 241. D(H 40,C 13,C 12,C 15) -48.55 0.001175 -0.48 -49.03 242. D(H 40,C 13,C 12,C 14) -168.51 -0.000260 -0.39 -168.90 243. D(H 40,C 13,C 12,C 11) 70.60 -0.000344 -0.24 70.36 244. D(H 39,C 13,C 12,C 15) 74.26 0.000527 -0.60 73.66 245. D(H 39,C 13,C 12,C 14) -45.70 -0.000907 -0.51 -46.21 246. D(H 39,C 13,C 12,C 11) -166.59 -0.000991 -0.36 -166.95 247. D(H 43,C 14,C 12,C 15) 66.05 -0.001190 0.39 66.44 248. D(H 43,C 14,C 12,C 13) -175.54 0.000375 1.15 -174.39 249. D(H 43,C 14,C 12,C 11) -57.10 0.000419 1.12 -55.98 250. D(H 42,C 14,C 12,C 15) -55.48 -0.001060 0.70 -54.77 251. D(H 42,C 14,C 12,C 13) 62.94 0.000505 1.46 64.40 252. D(H 42,C 14,C 12,C 11) -178.63 0.000549 1.43 -177.19 253. D(C 16,C 15,C 12,C 14) 64.06 -0.000017 2.70 66.76 254. D(C 16,C 15,C 12,C 13) -55.31 -0.000010 2.33 -52.98 255. D(C 8,C 15,C 12,C 14) -123.46 -0.000217 -4.20 -127.66 256. D(C 8,C 15,C 12,C 13) 117.17 -0.000210 -4.20 112.97 257. D(C 8,C 15,C 12,C 11) 0.11 -0.000365 -4.20 -4.09 258. D(C 16,C 15,C 8,H 45) -90.60 -0.000656 -4.20 -94.80 259. D(C 16,C 15,C 8,C 9) -171.90 0.000652 0.64 -171.26 260. D(C 16,C 15,C 8,C 6) 11.67 0.001073 -4.20 7.47 261. D(C 16,C 15,C 12,C 11) -172.37 -0.000166 1.99 -170.39 262. D(C 12,C 15,C 8,H 45) 97.26 -0.000350 1.65 98.91 263. D(C 12,C 15,C 8,C 9) 15.96 0.000958 4.20 20.16 0.26 264. D(C 12,C 15,C 8,C 6) -160.47 0.001378 1.70 -158.77 265. D(H 46,C 16,C 15,H 45) 35.91 -0.000014 -4.20 31.71 266. D(H 46,C 16,C 15,C 12) -87.41 -0.001802 -3.96 -91.37 267. D(H 46,C 16,C 15,C 8) 100.02 -0.001592 4.20 104.22 268. D(C 17,C 16,C 15,H 45) -85.96 0.000457 -4.20 -90.16 269. D(C 17,C 16,C 15,C 12) 150.73 -0.001331 -3.96 146.76 270. D(C 17,C 16,C 15,C 8) -21.85 -0.001120 4.20 -17.65 271. D(H 48,C 17,C 16,H 47) 45.98 -0.000568 -0.68 45.31 272. D(H 48,C 17,C 16,H 46) 162.30 -0.001359 -0.76 161.54 273. D(H 48,C 17,C 16,C 15) -75.96 0.000303 -0.50 -76.46 274. D(C 18,C 17,C 16,H 47) 168.21 -0.000597 -0.73 167.48 275. D(C 18,C 17,C 16,H 46) -75.48 -0.001388 -0.81 -76.29 276. D(C 18,C 17,C 16,C 15) 46.26 0.000273 -0.55 45.72 277. D(C 19,C 18,C 17,H 49) 50.38 -0.000668 -0.62 49.76 278. D(C 19,C 18,C 17,H 48) -66.25 -0.000402 -0.49 -66.74 279. D(C 19,C 18,C 17,C 16) 171.61 0.000002 -0.70 170.91 280. D(C 6,C 18,C 17,H 49) 176.70 -0.000891 -0.61 176.09 281. D(C 6,C 18,C 17,H 48) 60.06 -0.000625 -0.48 59.58 282. D(C 6,C 18,C 17,C 16) -62.07 -0.000220 -0.70 -62.77 283. D(C 19,C 18,C 6,C 8) 176.69 -0.002770 -1.34 175.35 284. D(C 19,C 18,C 6,C 7) 65.48 0.000395 0.75 66.22 285. D(C 19,C 18,C 6,C 5) -55.83 -0.000099 0.70 -55.13 286. D(C 17,C 18,C 6,C 8) 50.38 -0.001501 -1.55 48.83 287. D(C 17,C 18,C 6,C 7) -60.84 0.001664 0.53 -60.30 288. D(C 17,C 18,C 6,C 5) 177.86 0.001170 0.49 178.34 289. D(C 2,C 19,C 18,H 50) -60.81 0.000199 -0.19 -61.00 290. D(C 2,C 19,C 18,C 17) -178.94 0.000157 -0.34 -179.28 291. D(C 2,C 19,C 18,C 6) 55.07 0.000180 -0.37 54.70 292. D(H 51,C 19,C 2,C 4) 72.94 0.000509 -0.23 72.72 293. D(H 51,C 19,C 2,C 3) -165.61 0.000280 -0.17 -165.77 294. D(H 51,C 19,C 2,C 1) -46.88 0.000027 -0.30 -47.18 295. D(C 18,C 19,C 2,C 4) -50.50 0.000434 -0.40 -50.90 296. D(C 18,C 19,C 2,C 3) 70.95 0.000205 -0.34 70.61 297. D(H 51,C 19,C 18,C 6) -68.42 -0.000106 -0.44 -68.87 298. D(C 18,C 19,C 2,C 1) -170.32 -0.000048 -0.48 -170.80 299. D(H 51,C 19,C 18,H 50) 175.69 -0.000086 -0.26 175.43 300. D(H 51,C 19,C 18,C 17) 57.57 -0.000128 -0.41 57.16 301. D(C 8,H 45,C 15,C 16) 117.34 -0.000317 -0.82 116.52 302. D(C 8,H 45,C 15,C 12) -115.95 0.000315 -2.22 -118.17 303. D(C 15,H 45,C 8,C 9) 119.70 0.000607 1.75 121.45 304. D(C 15,H 45,C 8,C 6) -110.56 0.000149 3.33 -107.23 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.001 s ( 4.589 %) Internal coordinates : 0.000 s ( 0.146 %) B/P matrices and projection : 0.012 s (36.922 %) Hessian update/contruction : 0.002 s ( 6.311 %) Making the step : 0.013 s (41.707 %) Converting the step to Cartesian: 0.001 s ( 2.876 %) Storing new data : 0.000 s ( 0.140 %) Checking convergence : 0.000 s ( 0.140 %) Final printing : 0.002 s ( 7.164 %) Total time : 0.032 s Time for energy+gradient : 72.042 s Time for complete geometry iter : 72.266 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.626058 -0.195230 -1.435173 C 4.463742 -0.841578 -1.486202 C 3.308560 -0.653783 -0.512366 C 3.704501 -1.270391 0.840292 C 2.985211 0.844985 -0.346297 C 1.687887 1.115420 0.422087 C 0.478873 0.419740 -0.234602 C 0.193447 1.073784 -1.638431 C -0.847690 0.703692 0.399245 C -1.064048 2.030072 1.044268 C -2.381531 2.163497 1.786465 C -3.502340 1.626269 0.901019 C -3.385339 0.121730 0.630817 C -4.152632 -0.177277 -0.662903 C -3.987172 -0.691078 1.778369 C -1.889766 -0.274583 0.422633 C -1.633656 -1.721116 -0.068309 C -0.406360 -1.843774 -0.954644 C 0.771922 -1.093688 -0.346163 C 2.076039 -1.370138 -1.091020 H 5.841770 0.556642 -0.670370 H 6.415862 -0.399352 -2.159736 H 4.313703 -1.591094 -2.272200 H 3.962559 -2.331939 0.715978 H 2.902594 -1.204021 1.591731 H 4.589756 -0.758703 1.243147 H 3.812430 1.344001 0.179401 H 2.932762 1.316964 -1.340308 H 1.529112 2.202546 0.466113 H 1.784947 0.757450 1.460721 H 0.261239 2.167845 -1.576620 H -0.788628 0.809767 -2.052889 H 0.956856 0.719643 -2.341790 H -0.998893 2.779280 0.232217 H -0.192185 2.223360 1.689948 H -2.317558 1.614090 2.741227 H -2.545226 3.213515 2.058878 H -3.472999 2.158820 -0.065547 H -4.486327 1.828849 1.346722 H -4.323328 -1.248918 -0.826214 H -3.630905 0.234019 -1.541235 H -5.143713 0.295326 -0.610606 H -3.858938 -1.771321 1.612111 H -3.533163 -0.438087 2.749193 H -5.066438 -0.497057 1.853173 H -1.292077 -0.122655 1.464808 H -1.517342 -2.387549 0.797249 H -2.522724 -2.065861 -0.604096 H -0.624759 -1.458583 -1.963464 H -0.145527 -2.903197 -1.084605 H 0.899222 -1.451939 0.692504 H 1.958705 -1.100668 -2.154232 H 2.253508 -2.457727 -1.080294 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.631709 -0.368931 -2.712083 1 C 6.0000 0 12.011 8.435249 -1.590353 -2.808515 2 C 6.0000 0 12.011 6.252273 -1.235472 -0.968232 3 C 6.0000 0 12.011 7.000492 -2.400691 1.587922 4 C 6.0000 0 12.011 5.641231 1.596789 -0.654407 5 C 6.0000 0 12.011 3.189645 2.107838 0.797629 6 C 6.0000 0 12.011 0.904938 0.793194 -0.443334 7 C 6.0000 0 12.011 0.365562 2.029158 -3.096186 8 C 6.0000 0 12.011 -1.601901 1.329785 0.754464 9 C 6.0000 0 12.011 -2.010759 3.836280 1.973380 10 C 6.0000 0 12.011 -4.500441 4.088417 3.375929 11 C 6.0000 0 12.011 -6.618464 3.073204 1.702680 12 C 6.0000 0 12.011 -6.397364 0.230036 1.192072 13 C 6.0000 0 12.011 -7.847337 -0.335005 -1.252705 14 C 6.0000 0 12.011 -7.534664 -1.305948 3.360631 15 C 6.0000 0 12.011 -3.571141 -0.518886 0.798662 16 C 6.0000 0 12.011 -3.087163 -3.252438 -0.129086 17 C 6.0000 0 12.011 -0.767909 -3.484227 -1.804015 18 C 6.0000 0 12.011 1.458722 -2.066771 -0.654154 19 C 6.0000 0 12.011 3.923145 -2.589185 -2.061728 20 H 1.0000 0 1.008 11.039346 1.051901 -1.266815 21 H 1.0000 0 1.008 12.124223 -0.754666 -4.081310 22 H 1.0000 0 1.008 8.151718 -3.006732 -4.293836 23 H 1.0000 0 1.008 7.488152 -4.406725 1.353003 24 H 1.0000 0 1.008 5.485107 -2.275270 3.007935 25 H 1.0000 0 1.008 8.673381 -1.433740 2.349207 26 H 1.0000 0 1.008 7.204448 2.539794 0.339019 27 H 1.0000 0 1.008 5.542117 2.488701 -2.532816 28 H 1.0000 0 1.008 2.889602 4.162208 0.880825 29 H 1.0000 0 1.008 3.373061 1.431374 2.760362 30 H 1.0000 0 1.008 0.493671 4.096634 -2.979380 31 H 1.0000 0 1.008 -1.490291 1.530238 -3.879398 32 H 1.0000 0 1.008 1.808195 1.359929 -4.425341 33 H 1.0000 0 1.008 -1.887635 5.252078 0.438827 34 H 1.0000 0 1.008 -0.363177 4.201542 3.193539 35 H 1.0000 0 1.008 -4.379550 3.050187 5.180169 36 H 1.0000 0 1.008 -4.809780 6.072663 3.890716 37 H 1.0000 0 1.008 -6.563018 4.079578 -0.123866 38 H 1.0000 0 1.008 -8.477929 3.456024 2.544935 39 H 1.0000 0 1.008 -8.169905 -2.360114 -1.561318 40 H 1.0000 0 1.008 -6.861416 0.442232 -2.912512 41 H 1.0000 0 1.008 -9.720209 0.558085 -1.153879 42 H 1.0000 0 1.008 -7.292336 -3.347312 3.046448 43 H 1.0000 0 1.008 -6.676710 -0.827864 5.195221 44 H 1.0000 0 1.008 -9.574180 -0.939302 3.501989 45 H 1.0000 0 1.008 -2.441672 -0.231785 2.768087 46 H 1.0000 0 1.008 -2.867361 -4.511814 1.506582 47 H 1.0000 0 1.008 -4.767258 -3.903911 -1.141576 48 H 1.0000 0 1.008 -1.180624 -2.756323 -3.710409 49 H 1.0000 0 1.008 -0.275006 -5.486247 -2.049606 50 H 1.0000 0 1.008 1.699283 -2.743768 1.308643 51 H 1.0000 0 1.008 3.701417 -2.079962 -4.070909 52 H 1.0000 0 1.008 4.258514 -4.644431 -2.041459 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.330920631144 0.00000000 0.00000000 C 2 1 0 1.522520096723 125.32311209 0.00000000 C 3 2 1 1.538394694775 108.52285097 288.65866909 C 3 2 1 1.542218948775 110.35431103 49.76657654 C 5 3 2 1.531860744503 113.77487866 169.99631726 C 6 5 3 1.541728939635 111.76583970 303.53009544 C 7 6 5 1.574794391217 109.53772045 293.16782916 C 7 6 5 1.497383880853 115.39535484 183.86367867 C 9 7 6 1.490687676464 118.71650245 31.14822799 C 10 9 7 1.518031723674 114.56513918 186.33270664 C 11 10 9 1.526054112486 108.83219387 313.44101688 C 12 11 10 1.533080931288 113.05997024 65.21265146 C 13 12 11 1.533575981929 107.56828440 203.01725381 C 13 12 11 1.529619324335 111.05319302 83.31454681 C 9 7 6 1.429507406933 121.53147008 212.52700236 C 16 9 7 1.548894960385 120.89025329 6.83722141 C 17 16 9 1.518844498107 113.20345414 340.96392778 C 18 17 16 1.523557002145 110.61595524 46.03281684 C 19 18 17 1.527073901018 112.11885531 171.14816609 H 1 2 3 1.093968216299 122.19370053 359.11350846 H 1 2 3 1.091077071481 121.05470892 178.75812589 H 2 1 3 1.096393152372 118.61954025 181.48123209 H 4 3 2 1.099513920646 110.36297952 302.68309237 H 4 3 2 1.100963239933 112.86118189 181.94723884 H 4 3 2 1.098996662627 110.06029208 61.26184463 H 5 3 2 1.099848704943 109.55469167 291.61105242 H 5 3 2 1.101623175020 109.21949512 47.09779245 H 6 5 3 1.099540933086 108.47701464 181.47610965 H 6 5 3 1.102870006273 109.91054939 64.54853466 H 8 7 6 1.097900360965 110.63964392 316.51962505 H 8 7 6 1.098158218234 113.49539560 194.37924307 H 8 7 6 1.096778049647 108.14449067 75.04382646 H 10 9 7 1.106789776033 106.03899864 64.17940858 H 10 9 7 1.102002103712 107.14325425 312.04526036 H 11 10 9 1.103409644648 109.20649905 75.58526285 H 11 10 9 1.097060673177 109.57432519 190.90846501 H 12 11 10 1.103957429429 108.58224669 304.76908001 H 12 11 10 1.099053651883 110.93870000 187.62976730 H 14 13 12 1.097370846978 113.18943604 192.99997967 H 14 13 12 1.101285469275 111.28256747 70.30698642 H 14 13 12 1.099240870381 109.09518387 311.57767611 H 15 13 12 1.100459259733 111.24921384 182.90703553 H 15 13 12 1.101193828181 112.15449801 304.12130641 H 15 13 12 1.099114871633 110.09661186 64.04310076 H 16 9 7 1.210967652152 64.43259887 103.27316316 H 17 16 9 1.098568601193 109.53116247 102.80264154 H 17 16 9 1.093781454681 108.37392325 218.38326662 H 18 17 16 1.101720544647 110.23878335 283.77649422 H 18 17 16 1.098772915478 109.79806863 167.33998087 H 19 18 17 1.106064609779 107.73361657 53.03380659 H 20 19 18 1.103087290166 109.57697592 57.17870749 H 20 19 18 1.102026023632 108.14605395 302.63203208 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515075498848 0.00000000 0.00000000 C 2 1 0 2.877146016197 125.32311209 0.00000000 C 3 2 1 2.907144659002 108.52285097 288.65866909 C 3 2 1 2.914371451728 110.35431103 49.76657654 C 5 3 2 2.894797282416 113.77487866 169.99631726 C 6 5 3 2.913445468652 111.76583970 303.53009544 C 7 6 5 2.975930116635 109.53772045 293.16782916 C 7 6 5 2.829645452160 115.39535484 183.86367867 C 9 7 6 2.816991459728 118.71650245 31.14822799 C 10 9 7 2.868664220348 114.56513918 186.33270664 C 11 10 9 2.883824338142 108.83219387 313.44101688 C 12 11 10 2.897103101271 113.05997024 65.21265146 C 13 12 11 2.898038611405 107.56828440 203.01725381 C 13 12 11 2.890561612146 111.05319302 83.31454681 C 9 7 6 2.701377505514 121.53147008 212.52700236 C 16 9 7 2.926987285338 120.89025329 6.83722141 C 17 16 9 2.870200141435 113.20345414 340.96392778 C 18 17 16 2.879105483471 110.61595524 46.03281684 C 19 18 17 2.885751459182 112.11885531 171.14816609 H 1 2 3 2.067300328020 122.19370053 359.11350846 H 1 2 3 2.061836856100 121.05470892 178.75812589 H 2 1 3 2.071882793089 118.61954025 181.48123209 H 4 3 2 2.077780190456 110.36297952 302.68309237 H 4 3 2 2.080519006989 112.86118189 181.94723884 H 4 3 2 2.076802714458 110.06029208 61.26184463 H 5 3 2 2.078412841091 109.55469167 291.61105242 H 5 3 2 2.081766103568 109.21949512 47.09779245 H 6 5 3 2.077831236569 108.47701464 181.47610965 H 6 5 3 2.084122273172 109.91054939 64.54853466 H 8 7 6 2.074731004556 110.63964392 316.51962505 H 8 7 6 2.075218284177 113.49539560 194.37924307 H 8 7 6 2.072610143529 108.14449067 75.04382646 H 10 9 7 2.091529564527 106.03899864 64.17940858 H 10 9 7 2.082482175021 107.14325425 312.04526036 H 11 10 9 2.085142041911 109.20649905 75.58526285 H 11 10 9 2.073144224599 109.57432519 190.90846501 H 12 11 10 2.086177205129 108.58224669 304.76908001 H 12 11 10 2.076910408545 110.93870000 187.62976730 H 14 13 12 2.073730368138 113.18943604 192.99997967 H 14 13 12 2.081127932197 111.28256747 70.30698642 H 14 13 12 2.077264200233 109.09518387 311.57767611 H 15 13 12 2.079566622433 111.24921384 182.90703553 H 15 13 12 2.080954755626 112.15449801 304.12130641 H 15 13 12 2.077026097107 110.09661186 64.04310076 H 16 9 7 2.288397219604 64.43259887 103.27316316 H 17 16 9 2.075993795580 109.53116247 102.80264154 H 17 16 9 2.066947399709 108.37392325 218.38326662 H 18 17 16 2.081950105498 110.23878335 283.77649422 H 18 17 16 2.076379893623 109.79806863 167.33998087 H 19 18 17 2.090159198904 107.73361657 53.03380659 H 20 19 18 2.084532880223 109.57697592 57.17870749 H 20 19 18 2.082527377118 108.14605395 302.63203208 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19142 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43525 la=0 lb=0: 6640 shell pairs la=1 lb=0: 7329 shell pairs la=1 lb=1: 2039 shell pairs la=2 lb=0: 1944 shell pairs la=2 lb=1: 1046 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.573721715196 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.858e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554523 Total number of batches ... 8692 Average number of points per batch ... 63 Average number of grid points per atom ... 10463 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57747 Total number of batches ... 482 Average number of points per batch ... 119 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124938 Total number of batches ... 1004 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243129 Total number of batches ... 1924 Average number of points per batch ... 126 Average number of grid points per atom ... 4587 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.6 MB ************************************************************ * Program running with 16 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 -780.7614026081960219 0.00e+00 1.79e-04 7.31e-03 1.94e-02 0.700 5.6 2 -780.7628597557359171 -1.46e-03 1.60e-04 6.45e-03 1.55e-02 0.700 2.4 ***Turning on AO-DIIS*** 3 -780.7640874232733950 -1.23e-03 1.42e-04 5.59e-03 1.18e-02 0.700 2.3 4 -780.7650568956355528 -9.69e-04 3.74e-04 1.44e-02 9.56e-03 0.000 2.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7678413711228131 -2.78e-03 4.17e-05 1.97e-03 1.95e-03 2.5 *** Restarting incremental Fock matrix formation *** 6 -780.7678769826361531 -3.56e-05 2.94e-05 1.29e-03 4.24e-04 5.5 7 -780.7678874464204455 -1.05e-05 1.74e-05 7.60e-04 1.43e-04 3.5 8 -780.7678887516267423 -1.31e-06 4.31e-06 3.07e-04 4.21e-05 3.3 9 -780.7678889148296548 -1.63e-07 2.34e-06 1.26e-04 1.80e-05 2.8 10 -780.7678889564504061 -4.16e-08 5.84e-07 2.32e-05 2.23e-06 2.6 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.742 sec) Old exchange energy : -62.123875420 Eh New exchange energy : -62.123802718 Eh Exchange energy change after final integration : 0.000072702 Eh Total energy after final integration : -780.767816254 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.76781625441060 Eh -21245.77239 eV Components: Nuclear Repulsion : 1735.57372171519637 Eh 47227.36196 eV Electronic Energy : -2516.34161067164678 Eh -68473.13633 eV One Electron Energy: -4480.16110008924534 Eh -121911.38139 eV Two Electron Energy: 1963.81948941759856 Eh 53438.24505 eV Virial components: Potential Energy : -1551.96986233758980 Eh -42231.24695 eV Kinetic Energy : 771.20204608317908 Eh 20985.47455 eV Virial Ratio : 2.01240371472018 DFT components: N(Alpha) : 76.000017814142 electrons N(Beta) : 76.000017814142 electrons N(Total) : 152.000035628285 electrons E(XC) : -58.014665879452 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.1621e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.3208e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.8417e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.9476e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.2334e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.9448e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 40 sec Finished LeanSCF after 41.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 98.7 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1555, -0.0025, -0.0419) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.767816254411 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.5 sec) XC gradient ... done ( 5.2 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000007695 -0.000661334 0.000240342 2 C : 0.000023236 0.000347458 -0.000348451 3 C : -0.000404608 -0.000381148 0.000262532 4 C : 0.000246290 0.000502597 -0.000046677 5 C : 0.000138610 -0.000101494 -0.000459116 6 C : 0.001144079 0.000125856 0.000620219 7 C : -0.001140882 -0.002822210 0.008816102 8 C : -0.004740684 0.003041702 -0.001941704 9 C : 0.004995700 0.004997376 -0.000360688 10 C : -0.002330164 -0.009536475 0.002379462 11 C : 0.001057097 0.002289744 0.000924708 12 C : -0.000787853 -0.004806958 -0.003454767 13 C : -0.006499647 -0.000983713 -0.004003201 14 C : -0.000709565 0.001915727 0.004528518 15 C : -0.001124776 0.003493452 -0.002394632 16 C : 0.005673867 0.007346273 0.007369966 17 C : -0.001113172 -0.010178365 -0.000093535 18 C : -0.002500444 -0.000384210 0.001599197 19 C : 0.000694223 0.000137317 0.000989176 20 C : 0.000286634 0.000385752 0.000267429 21 H : 0.000035110 -0.000074140 0.000069920 22 H : -0.000038676 -0.000111602 -0.000035841 23 H : -0.000352030 0.000334935 -0.000456497 24 H : -0.000007278 -0.000019163 -0.000035735 25 H : -0.000088880 -0.000073786 0.000053224 26 H : 0.000113316 0.000025988 -0.000095227 27 H : -0.000018502 -0.000037379 0.000010459 28 H : 0.000082543 0.000313613 0.000028809 29 H : -0.000205292 0.000078597 -0.000092377 30 H : 0.000213884 -0.000265109 -0.000414130 31 H : -0.000715526 0.000154412 0.000301733 32 H : 0.000468503 0.000602333 -0.000477583 33 H : 0.000301277 -0.001111874 0.001099620 34 H : -0.000528808 0.000536455 -0.001391151 35 H : 0.002101295 -0.001181437 -0.000156239 36 H : 0.002193020 0.001234447 0.000199178 37 H : 0.000495810 -0.000167192 0.001003971 38 H : -0.000025611 -0.001144223 -0.001186051 39 H : 0.000380753 0.000018569 0.000639857 40 H : -0.000208689 -0.000012685 -0.000451699 41 H : 0.000699334 -0.000001530 0.000469698 42 H : -0.000686259 -0.001165672 -0.001093184 43 H : 0.000077670 -0.000260535 -0.000391851 44 H : -0.000068179 -0.000210159 0.000409330 45 H : -0.000300105 -0.000631571 0.000737341 46 H : 0.000595794 0.009556889 -0.008430176 47 H : 0.001757083 -0.001471446 -0.003289153 48 H : 0.001373192 -0.000122954 -0.001195338 49 H : -0.001065238 -0.000098611 0.000035507 50 H : 0.000581530 0.000311146 -0.000561772 51 H : 0.000164868 0.000594973 -0.000216803 52 H : 0.000013965 -0.000428805 -0.000046188 53 H : -0.000255510 0.000100169 0.000063467 Difference to translation invariance: : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0000908244 -0.0005111420 0.0002636555 Norm of the Cartesian gradient ... 0.0299071361 RMS gradient ... 0.0023717902 MAX gradient ... 0.0101783651 ------- TIMINGS ------- Total SCF gradient time .... 23.521 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.151 sec ( 0.6%) RI-J Coulomb gradient .... 0.691 sec ( 2.9%) COSX gradient .... 17.472 sec ( 74.3%) XC gradient .... 5.206 sec ( 22.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 108.9 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.767816254 Eh Current gradient norm .... 0.029907136 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.003404753 -0.000102836 0.001877630 0.002375683 0.003188613 Hessian has 2 negative eigenvalues Taking P-RFO step Overlap of current mode 0 with the previous mode: 0.246426902 Overlap of current mode 1 with the previous mode: 0.832061397 Overlap of current mode 2 with the previous mode: 0.369014157 Overlap of current mode 3 with the previous mode: 0.030161621 Overlap of current mode 4 with the previous mode: 0.007012561 Overlap of current mode 5 with the previous mode: 0.060329712 Overlap of current mode 6 with the previous mode: 0.000345205 Overlap of current mode 7 with the previous mode: 0.169927324 Overlap of current mode 8 with the previous mode: 0.155794773 Overlap of current mode 9 with the previous mode: 0.006186264 Overlap of current mode 10 with the previous mode: 0.159769193 Overlap of current mode 11 with the previous mode: 0.041483991 Overlap of current mode 12 with the previous mode: 0.016320186 Overlap of current mode 13 with the previous mode: 0.021977097 Overlap of current mode 14 with the previous mode: 0.060508458 Overlap of current mode 15 with the previous mode: 0.007937204 Overlap of current mode 16 with the previous mode: 0.039455545 Overlap of current mode 17 with the previous mode: 0.018614528 Overlap of current mode 18 with the previous mode: 0.006825556 Overlap of current mode 19 with the previous mode: 0.007301100 Overlap of current mode 20 with the previous mode: 0.029661917 Overlap of current mode 21 with the previous mode: 0.026322680 Overlap of current mode 22 with the previous mode: 0.023850725 Overlap of current mode 23 with the previous mode: 0.005216630 Overlap of current mode 24 with the previous mode: 0.012332342 Overlap of current mode 25 with the previous mode: 0.023013690 Overlap of current mode 26 with the previous mode: 0.025488606 Overlap of current mode 27 with the previous mode: 0.015789931 Overlap of current mode 28 with the previous mode: 0.015727736 Overlap of current mode 29 with the previous mode: 0.002088152 Overlap of current mode 30 with the previous mode: 0.034838483 Overlap of current mode 31 with the previous mode: 0.001672173 Overlap of current mode 32 with the previous mode: 0.004422546 Overlap of current mode 33 with the previous mode: 0.010941853 Overlap of current mode 34 with the previous mode: 0.004947856 Overlap of current mode 35 with the previous mode: 0.019613020 Overlap of current mode 36 with the previous mode: 0.008587816 Overlap of current mode 37 with the previous mode: 0.004989179 Overlap of current mode 38 with the previous mode: 0.001908987 Overlap of current mode 39 with the previous mode: 0.003612920 Overlap of current mode 40 with the previous mode: 0.007161098 Overlap of current mode 41 with the previous mode: 0.006292367 Overlap of current mode 42 with the previous mode: 0.008618185 Overlap of current mode 43 with the previous mode: 0.008966683 Overlap of current mode 44 with the previous mode: 0.008138379 Overlap of current mode 45 with the previous mode: 0.004628055 Overlap of current mode 46 with the previous mode: 0.005306416 Overlap of current mode 47 with the previous mode: 0.015830527 Overlap of current mode 48 with the previous mode: 0.016320794 Overlap of current mode 49 with the previous mode: 0.022747730 Overlap of current mode 50 with the previous mode: 0.015616603 Overlap of current mode 51 with the previous mode: 0.036346977 Overlap of current mode 52 with the previous mode: 0.061358875 Overlap of current mode 53 with the previous mode: 0.041464810 Overlap of current mode 54 with the previous mode: 0.035056658 Overlap of current mode 55 with the previous mode: 0.016485588 Overlap of current mode 56 with the previous mode: 0.038529255 Overlap of current mode 57 with the previous mode: 0.004504487 Overlap of current mode 58 with the previous mode: 0.007679964 Overlap of current mode 59 with the previous mode: 0.016368716 Overlap of current mode 60 with the previous mode: 0.001332950 Overlap of current mode 61 with the previous mode: 0.003707346 Overlap of current mode 62 with the previous mode: 0.001277192 Overlap of current mode 63 with the previous mode: 0.000073168 Overlap of current mode 64 with the previous mode: 0.000643863 Overlap of current mode 65 with the previous mode: 0.002462500 Overlap of current mode 66 with the previous mode: 0.004003678 Overlap of current mode 67 with the previous mode: 0.000719319 Overlap of current mode 68 with the previous mode: 0.000482200 Overlap of current mode 69 with the previous mode: 0.003835874 Overlap of current mode 70 with the previous mode: 0.001759736 Overlap of current mode 71 with the previous mode: 0.002577239 Overlap of current mode 72 with the previous mode: 0.004687659 Overlap of current mode 73 with the previous mode: 0.004330692 Overlap of current mode 74 with the previous mode: 0.000213394 Overlap of current mode 75 with the previous mode: 0.003516334 Overlap of current mode 76 with the previous mode: 0.001634989 Overlap of current mode 77 with the previous mode: 0.000689338 Overlap of current mode 78 with the previous mode: 0.001333418 Overlap of current mode 79 with the previous mode: 0.003155213 Overlap of current mode 80 with the previous mode: 0.003561741 Overlap of current mode 81 with the previous mode: 0.001050493 Overlap of current mode 82 with the previous mode: 0.002097457 Overlap of current mode 83 with the previous mode: 0.001004384 Overlap of current mode 84 with the previous mode: 0.000247746 Overlap of current mode 85 with the previous mode: 0.000937388 Overlap of current mode 86 with the previous mode: 0.000397166 Overlap of current mode 87 with the previous mode: 0.000442157 Overlap of current mode 88 with the previous mode: 0.001932263 Overlap of current mode 89 with the previous mode: 0.001645660 Overlap of current mode 90 with the previous mode: 0.002729922 Overlap of current mode 91 with the previous mode: 0.000670576 Overlap of current mode 92 with the previous mode: 0.003978456 Overlap of current mode 93 with the previous mode: 0.000350504 Overlap of current mode 94 with the previous mode: 0.005662323 Overlap of current mode 95 with the previous mode: 0.005122624 Overlap of current mode 96 with the previous mode: 0.000244042 Overlap of current mode 97 with the previous mode: 0.004825557 Overlap of current mode 98 with the previous mode: 0.000754457 Overlap of current mode 99 with the previous mode: 0.004032725 Overlap of current mode 100 with the previous mode: 0.003555713 Overlap of current mode 101 with the previous mode: 0.008492587 Overlap of current mode 102 with the previous mode: 0.006211219 Overlap of current mode 103 with the previous mode: 0.003230451 Overlap of current mode 104 with the previous mode: 0.001439695 Overlap of current mode 105 with the previous mode: 0.001430203 Overlap of current mode 106 with the previous mode: 0.000487136 Overlap of current mode 107 with the previous mode: 0.001079017 Overlap of current mode 108 with the previous mode: 0.000222201 Overlap of current mode 109 with the previous mode: 0.002812495 Overlap of current mode 110 with the previous mode: 0.000029885 Overlap of current mode 111 with the previous mode: 0.001660421 Overlap of current mode 112 with the previous mode: 0.002976583 Overlap of current mode 113 with the previous mode: 0.000040463 Overlap of current mode 114 with the previous mode: 0.000202583 Overlap of current mode 115 with the previous mode: 0.000985281 Overlap of current mode 116 with the previous mode: 0.005281183 Overlap of current mode 117 with the previous mode: 0.001608021 Overlap of current mode 118 with the previous mode: 0.000307440 Overlap of current mode 119 with the previous mode: 0.000610149 Overlap of current mode 120 with the previous mode: 0.000316325 Overlap of current mode 121 with the previous mode: 0.000302707 Overlap of current mode 122 with the previous mode: 0.000177370 Overlap of current mode 123 with the previous mode: 0.000117177 Overlap of current mode 124 with the previous mode: 0.000771933 Overlap of current mode 125 with the previous mode: 0.000362856 Overlap of current mode 126 with the previous mode: 0.000190283 Overlap of current mode 127 with the previous mode: 0.000339818 Overlap of current mode 128 with the previous mode: 0.000275406 Overlap of current mode 129 with the previous mode: 0.001172001 Overlap of current mode 130 with the previous mode: 0.000473910 Overlap of current mode 131 with the previous mode: 0.000271749 Overlap of current mode 132 with the previous mode: 0.000016988 Overlap of current mode 133 with the previous mode: 0.000152257 Overlap of current mode 134 with the previous mode: 0.000083418 Overlap of current mode 135 with the previous mode: 0.000549386 Overlap of current mode 136 with the previous mode: 0.000045818 Overlap of current mode 137 with the previous mode: 0.000089800 Overlap of current mode 138 with the previous mode: 0.000808243 Overlap of current mode 139 with the previous mode: 0.000074563 Overlap of current mode 140 with the previous mode: 0.000076122 Overlap of current mode 141 with the previous mode: 0.000321135 Overlap of current mode 142 with the previous mode: 0.000208403 Overlap of current mode 143 with the previous mode: 0.000241038 Overlap of current mode 144 with the previous mode: 0.000250733 Overlap of current mode 145 with the previous mode: 0.000011340 Overlap of current mode 146 with the previous mode: 0.000408868 Overlap of current mode 147 with the previous mode: 0.000501675 Overlap of current mode 148 with the previous mode: 0.000189504 Overlap of current mode 149 with the previous mode: 0.000397578 Overlap of current mode 150 with the previous mode: 0.000023833 Overlap of current mode 151 with the previous mode: 0.001747331 Overlap of current mode 152 with the previous mode: 0.000380350 Overlap of current mode 153 with the previous mode: 0.033522829 Overlap of current mode 154 with the previous mode: 0.002070533 Overlap of current mode 155 with the previous mode: 0.000218618 Overlap of current mode 156 with the previous mode: 0.000000004 Overlap of current mode 157 with the previous mode: 0.000000004 Overlap of current mode 158 with the previous mode: 0.000000002 Overlap of current mode 159 with the previous mode: 0.000000001 Overlap of current mode 160 with the previous mode: 0.000000005 Overlap of current mode 161 with the previous mode: 0.000000005 Overlap of current mode 162 with the previous mode: 0.000000001 Overlap of current mode 163 with the previous mode: 0.000000003 Overlap of current mode 164 with the previous mode: 0.000000000 Overlap of current mode 165 with the previous mode: 0.000000005 Overlap of current mode 166 with the previous mode: 0.000000001 Overlap of current mode 167 with the previous mode: 0.000000004 Overlap of current mode 168 with the previous mode: 0.000000001 Overlap of current mode 169 with the previous mode: 0.000000005 Overlap of current mode 170 with the previous mode: 0.000000000 Overlap of current mode 171 with the previous mode: 0.000000002 Overlap of current mode 172 with the previous mode: 0.000000001 Overlap of current mode 173 with the previous mode: 0.000000011 Overlap of current mode 174 with the previous mode: 0.000000003 Overlap of current mode 175 with the previous mode: 0.000000001 Overlap of current mode 176 with the previous mode: 0.000000003 Overlap of current mode 177 with the previous mode: 0.000000002 Overlap of current mode 178 with the previous mode: 0.000000002 Overlap of current mode 179 with the previous mode: 0.000000001 Overlap of current mode 180 with the previous mode: 0.000000006 Overlap of current mode 181 with the previous mode: 0.000000002 Overlap of current mode 182 with the previous mode: 0.000000002 Overlap of current mode 183 with the previous mode: 0.000000000 Overlap of current mode 184 with the previous mode: 0.000000003 Overlap of current mode 185 with the previous mode: 0.000000004 Overlap of current mode 186 with the previous mode: 0.000000001 Overlap of current mode 187 with the previous mode: 0.000000001 Overlap of current mode 188 with the previous mode: 0.000000000 Overlap of current mode 189 with the previous mode: 0.000000000 Overlap of current mode 190 with the previous mode: 0.000000001 Overlap of current mode 191 with the previous mode: 0.000000003 Overlap of current mode 192 with the previous mode: 0.000000002 Overlap of current mode 193 with the previous mode: 0.000000007 Overlap of current mode 194 with the previous mode: 0.000000006 Overlap of current mode 195 with the previous mode: 0.000000007 Overlap of current mode 196 with the previous mode: 0.000000002 Overlap of current mode 197 with the previous mode: 0.000000003 Overlap of current mode 198 with the previous mode: 0.000000004 Overlap of current mode 199 with the previous mode: 0.000000004 Overlap of current mode 200 with the previous mode: 0.000000003 Overlap of current mode 201 with the previous mode: 0.000000003 Overlap of current mode 202 with the previous mode: 0.000000002 Overlap of current mode 203 with the previous mode: 0.000000003 Overlap of current mode 204 with the previous mode: 0.000000003 Overlap of current mode 205 with the previous mode: 0.000000003 Overlap of current mode 206 with the previous mode: 0.000000002 Overlap of current mode 207 with the previous mode: 0.000000000 Overlap of current mode 208 with the previous mode: 0.000000003 Overlap of current mode 209 with the previous mode: 0.000000001 Overlap of current mode 210 with the previous mode: 0.000000003 Overlap of current mode 211 with the previous mode: 0.000000001 Overlap of current mode 212 with the previous mode: 0.000000004 Overlap of current mode 213 with the previous mode: 0.000000001 Overlap of current mode 214 with the previous mode: 0.000000007 Overlap of current mode 215 with the previous mode: 0.000000009 Overlap of current mode 216 with the previous mode: 0.000000003 Overlap of current mode 217 with the previous mode: 0.000000002 Overlap of current mode 218 with the previous mode: 0.000000003 Overlap of current mode 219 with the previous mode: 0.000000004 Overlap of current mode 220 with the previous mode: 0.000000003 Overlap of current mode 221 with the previous mode: 0.000000000 Overlap of current mode 222 with the previous mode: 0.000000001 Overlap of current mode 223 with the previous mode: 0.000000006 Overlap of current mode 224 with the previous mode: 0.000000003 Overlap of current mode 225 with the previous mode: 0.000000003 Overlap of current mode 226 with the previous mode: 0.000000003 Overlap of current mode 227 with the previous mode: 0.000000003 Overlap of current mode 228 with the previous mode: 0.000000002 Overlap of current mode 229 with the previous mode: 0.000000003 Overlap of current mode 230 with the previous mode: 0.000000003 Overlap of current mode 231 with the previous mode: 0.000000002 Overlap of current mode 232 with the previous mode: 0.000000002 Overlap of current mode 233 with the previous mode: 0.000000002 Overlap of current mode 234 with the previous mode: 0.000000001 Overlap of current mode 235 with the previous mode: 0.000000001 Overlap of current mode 236 with the previous mode: 0.000000002 Overlap of current mode 237 with the previous mode: 0.000000004 Overlap of current mode 238 with the previous mode: 0.000000002 Overlap of current mode 239 with the previous mode: 0.000000001 Overlap of current mode 240 with the previous mode: 0.000000000 Overlap of current mode 241 with the previous mode: 0.000000003 Overlap of current mode 242 with the previous mode: 0.000000002 Overlap of current mode 243 with the previous mode: 0.000000003 Overlap of current mode 244 with the previous mode: 0.000000002 Overlap of current mode 245 with the previous mode: 0.000000000 Overlap of current mode 246 with the previous mode: 0.000000003 Overlap of current mode 247 with the previous mode: 0.000000002 Overlap of current mode 248 with the previous mode: 0.000000001 Overlap of current mode 249 with the previous mode: 0.000000003 Overlap of current mode 250 with the previous mode: 0.000000002 Overlap of current mode 251 with the previous mode: 0.000000002 Overlap of current mode 252 with the previous mode: 0.000000001 Overlap of current mode 253 with the previous mode: 0.000000003 Overlap of current mode 254 with the previous mode: 0.000000003 Overlap of current mode 255 with the previous mode: 0.000000002 Overlap of current mode 256 with the previous mode: 0.000000004 Overlap of current mode 257 with the previous mode: 0.000000007 Overlap of current mode 258 with the previous mode: 0.000000003 Overlap of current mode 259 with the previous mode: 0.000000003 Overlap of current mode 260 with the previous mode: 0.000000001 Overlap of current mode 261 with the previous mode: 0.000000003 Overlap of current mode 262 with the previous mode: 0.000000001 Overlap of current mode 263 with the previous mode: 0.000000002 Overlap of current mode 264 with the previous mode: 0.000000001 Overlap of current mode 265 with the previous mode: 0.000000003 Overlap of current mode 266 with the previous mode: 0.000000000 Overlap of current mode 267 with the previous mode: 0.000000001 Overlap of current mode 268 with the previous mode: 0.000000000 Overlap of current mode 269 with the previous mode: 0.000000003 Overlap of current mode 270 with the previous mode: 0.000000002 Overlap of current mode 271 with the previous mode: 0.000000002 Overlap of current mode 272 with the previous mode: 0.000000003 Overlap of current mode 273 with the previous mode: 0.000000002 Overlap of current mode 274 with the previous mode: 0.000000007 Overlap of current mode 275 with the previous mode: 0.000000001 Overlap of current mode 276 with the previous mode: 0.000000003 Overlap of current mode 277 with the previous mode: 0.000000003 Overlap of current mode 278 with the previous mode: 0.000000000 Overlap of current mode 279 with the previous mode: 0.000000002 Overlap of current mode 280 with the previous mode: 0.000000001 Overlap of current mode 281 with the previous mode: 0.000000001 Overlap of current mode 282 with the previous mode: 0.000000002 Overlap of current mode 283 with the previous mode: 0.000000003 Overlap of current mode 284 with the previous mode: 0.000000001 Overlap of current mode 285 with the previous mode: 0.000000002 Overlap of current mode 286 with the previous mode: 0.000000003 Overlap of current mode 287 with the previous mode: 0.000000000 Overlap of current mode 288 with the previous mode: 0.000000003 Overlap of current mode 289 with the previous mode: 0.000000002 Overlap of current mode 290 with the previous mode: 0.000000001 Overlap of current mode 291 with the previous mode: 0.000000002 Overlap of current mode 292 with the previous mode: 0.000000003 Overlap of current mode 293 with the previous mode: 0.000000002 Overlap of current mode 294 with the previous mode: 0.000000005 Overlap of current mode 295 with the previous mode: 0.000000001 Overlap of current mode 296 with the previous mode: 0.000000002 Overlap of current mode 297 with the previous mode: 0.000000000 Overlap of current mode 298 with the previous mode: 0.000000003 Overlap of current mode 299 with the previous mode: 0.000000001 Overlap of current mode 300 with the previous mode: 0.000000004 Overlap of current mode 301 with the previous mode: 0.000000002 Overlap of current mode 302 with the previous mode: 0.000000128 Overlap of current mode 303 with the previous mode: 0.000000434 Overlap of current mode with the previous mode: 0.832061397 Searching for lambda that maximizes along mode: 1 TS mode is mode number 1 with eigenvalue -0.00010284 and components: 1. 0.00019421 2. 0.00008609 3. -0.00141299 4. 0.00111352 5. -0.00134572 6. -0.00422599 7. 0.03108870 8. -0.03769333 9. -0.01809459 10. 0.00013564 11. 0.00188281 12. 0.00077038 13. -0.00621312 14. -0.00517992 15. 0.01450607 16. 0.02383651 17. 0.01851017 18. 0.00078505 19. 0.00059955 20. -0.00059147 21. 0.00134743 22. 0.00089545 23. -0.00021826 24. 0.00011412 25. -0.00017284 26. -0.00047332 27. -0.00048664 28. -0.00002228 29. -0.00015139 30. 0.00114179 31. -0.00015433 32. -0.00094893 33. -0.00089664 34. 0.00079117 35. 0.00071365 36. 0.00267853 37. 0.00428162 38. 0.00049558 39. -0.00014353 40. 0.00054912 41. 0.00009946 42. 0.00005409 43. 0.00061113 44. 0.00060898 45. 0.00094198 46. 0.00022210 47. 0.00005477 48. -0.16962639 49. 0.29742428 50. -0.00310891 51. -0.00136501 52. 0.00199940 53. 0.00015247 54. -0.00157942 55. -0.00008835 56. -0.00028341 57. -0.00105312 58. -0.00164336 59. 0.00269699 60. -0.00092889 61. 0.00279764 62. -0.00194758 63. -0.00061550 64. 0.00147714 65. -0.00790509 66. 0.00771510 67. -0.00226910 68. 0.00153140 69. -0.00200520 70. 0.00039564 71. -0.00067075 72. -0.00202999 73. 0.00501875 74. -0.00075397 75. 0.00436170 76. 0.00077429 77. -0.00364746 78. -0.00174600 79. -0.00063941 80. 0.00124005 81. 0.00306109 82. -0.00915832 83. 0.00577740 84. 0.00011440 85. -0.00099615 86. 0.00170259 87. 0.01309423 88. -0.00524895 89. 0.01997500 90. -0.05866139 91. 0.02935757 92. -0.00474137 93. 0.01005314 94. -0.01985490 95. 0.00595245 96. 0.01618907 97. -0.00530953 98. -0.00725323 99. 0.01096303 100. -0.12642901 101. -0.05760208 102. 0.08997787 103. 0.00305799 104. -0.01547405 105. 0.00591660 106. 0.01087833 107. -0.01266445 108. -0.00891128 109. 0.00580283 110. -0.00341589 111. -0.00199719 112. 0.00420389 113. -0.00049756 114. -0.00009053 115. -0.00014967 116. -0.00157917 117. -0.00228163 118. -0.00044336 119. 0.00433593 120. -0.00127494 121. 0.00296818 122. -0.00309955 123. -0.00320663 124. 0.00249904 125. -0.00722561 126. 0.00958996 127. -0.00542417 128. 0.00422777 129. -0.00285136 130. -0.00046788 131. 0.00458644 132. -0.00211138 133. -0.00186082 134. 0.00254648 135. -0.00029079 136. 0.00203779 137. 0.00766616 138. -0.00305492 139. -0.00396828 140. -0.00227201 141. 0.03723601 142. -0.00257440 143. -0.02563864 144. 0.16557002 145. -0.00701132 146. -0.02074388 147. 0.00638023 148. -0.01546955 149. -0.00632065 150. 0.00707322 151. -0.00672591 152. 0.01697760 153. -0.00453450 154. -0.00099027 155. 0.00492440 156. -0.00019995 157. -0.00067759 158. 0.00168507 159. -0.00335832 160. 0.00005232 161. -0.00031819 162. -0.00356262 163. 0.00440578 164. 0.00232704 165. -0.00407349 166. -0.00410557 167. 0.00089620 168. 0.00256022 169. -0.00042097 170. 0.00441071 171. -0.03914101 172. -0.00264226 173. 0.01416230 174. -0.00305587 175. 0.01457590 176. 0.10813539 177. 0.12678758 178. 0.10554065 179. 0.10987453 180. 0.12504844 181. 0.01734983 182. 0.01606460 183. 0.01324878 184. 0.00932168 185. 0.01213751 186. 0.01453400 187. 0.02061181 188. 0.01563054 189. 0.02289008 190. 0.01744502 191. 0.01879734 192. 0.02107560 193. -0.02112324 194. -0.01762470 195. -0.01923306 196. -0.01906401 197. -0.01573452 198. -0.01717383 199. 0.06075749 200. 0.00830581 201. 0.00176193 202. 0.00505236 203. 0.06730136 204. 0.06404792 205. 0.18904354 206. 0.18741852 207. 0.19300652 208. 0.20448494 209. 0.17756512 210. 0.20285992 211. 0.07118908 212. 0.04273345 213. -0.00786638 214. -0.03830335 215. -0.06675897 216. 0.10162604 217. 0.01902717 218. -0.16134851 219. -0.05374937 220. 0.02753148 221. -0.15284420 222. -0.04524506 223. 0.03178168 224. 0.02805421 225. 0.02893382 226. 0.03426209 227. 0.03053462 228. 0.02645341 229. 0.01597746 230. 0.01260119 231. 0.01384371 232. 0.01403081 233. 0.01616456 234. 0.01278829 235. 0.04316477 236. 0.03978051 237. 0.04312411 238. 0.04798997 239. 0.04460571 240. 0.04794931 241. -0.02299184 242. -0.02249662 243. -0.02252226 244. -0.02526868 245. -0.02477346 246. -0.02479911 247. 0.04200289 248. 0.05197525 249. 0.05580294 250. 0.05039439 251. 0.06036676 252. 0.06419444 253. 0.03972948 254. 0.03283918 255. -0.16618766 256. -0.17307796 257. -0.17844005 258. -0.14461674 259. 0.02155727 260. -0.08897245 261. 0.02747709 262. 0.07088322 263. 0.23705723 264. 0.12652750 265. -0.20310035 266. -0.19589523 267. 0.00869944 268. -0.19671709 269. -0.18951197 270. 0.01508270 271. 0.03367659 272. 0.03389113 273. 0.04034605 274. 0.03153003 275. 0.03174457 276. 0.03819949 277. -0.02529218 278. -0.02378578 279. -0.02274515 280. -0.02136341 281. -0.01985701 282. -0.01881638 283. -0.04378640 284. 0.01974775 285. 0.02011865 286. -0.04885729 287. 0.01467686 288. 0.01504776 289. -0.02521508 290. -0.02740653 291. -0.02819975 292. 0.01054420 293. 0.01054155 294. 0.01949476 295. 0.00432722 296. 0.00432458 297. -0.03281910 298. 0.01327778 299. -0.02983443 300. -0.03202588 301. -0.01209831 302. -0.00936607 303. 0.06069061 304. 0.07699353 Lambda that maximizes along the TS mode: 0.00164926 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00382288 step = -0.04958187 In cycle 2: lambdaN = -0.00427638 step = 0.00045349 In cycle 3: lambdaN = -0.00483636 step = 0.00055999 In cycle 4: lambdaN = -0.00502040 step = 0.00018404 In cycle 5: lambdaN = -0.00502748 step = 0.00000708 In cycle 6: lambdaN = -0.00502749 step = 0.00000001 Lambda that minimizes along all other modes: -0.00502749 Calculated stepsize too large ( 1.1429 > 0.3000). Scaled with 0.2625. The final length of the internal step .... 0.3000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0172061800 Transforming coordinates: Iter 0: RMS(Cart)= 0.0425734633 RMS(Int)= 0.0171723376 Iter 5: RMS(Cart)= 0.0000000186 RMS(Int)= 0.0000000127 done Storing new coordinates .... done The predicted energy change is .... 0.181432793 Previously predicted energy change .... 9.388213339 Actually observed energy change .... 0.000928283 Ratio of predicted to observed change .... 0.000098878 New trust radius .... 0.200000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0009282832 0.0000050000 NO RMS gradient 0.0015008845 0.0001000000 NO MAX gradient 0.0104735259 0.0003000000 NO RMS step 0.0172061800 0.0020000000 NO MAX step 0.0787444328 0.0040000000 NO ........................................................ Max(Bonds) 0.0417 Max(Angles) 3.32 Max(Dihed) 4.18 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3309 -0.000401 0.0001 1.3310 2. B(C 2,C 1) 1.5225 0.000118 -0.0004 1.5222 3. B(C 3,C 2) 1.5384 -0.000221 0.0002 1.5386 4. B(C 4,C 2) 1.5422 -0.000311 -0.0004 1.5418 5. B(C 5,C 4) 1.5319 0.000709 -0.0007 1.5311 6. B(C 6,C 5) 1.5417 0.001609 -0.0011 1.5406 7. B(C 7,C 6) 1.5748 0.002873 0.0022 1.5770 8. B(C 8,C 6) 1.4974 -0.006752 -0.0027 1.4947 9. B(C 9,C 8) 1.4907 -0.008577 0.0001 1.4908 10. B(C 10,C 9) 1.5180 -0.001555 0.0008 1.5189 11. B(C 11,C 10) 1.5261 0.005072 -0.0019 1.5241 12. B(C 12,C 11) 1.5331 -0.003693 0.0018 1.5348 13. B(C 13,C 12) 1.5336 -0.002610 0.0011 1.5346 14. B(C 14,C 12) 1.5296 -0.001941 0.0004 1.5301 15. B(C 15,C 8) 1.4295 0.000880 0.0023 1.4318 16. B(C 15,C 12) 1.5611 0.005522 0.0008 1.5620 17. B(C 16,C 15) 1.5489 0.010474 -0.0018 1.5471 18. B(C 17,C 16) 1.5188 -0.003358 0.0013 1.5202 19. B(C 18,C 17) 1.5236 0.001164 -0.0003 1.5233 20. B(C 18,C 6) 1.5456 0.001251 0.0004 1.5459 21. B(C 19,C 18) 1.5271 -0.000647 0.0004 1.5274 22. B(C 19,C 2) 1.5385 -0.001228 0.0005 1.5391 23. B(H 20,C 0) 1.0940 0.000002 -0.0001 1.0939 24. B(H 21,C 0) 1.0911 0.000018 -0.0000 1.0911 25. B(H 22,C 1) 1.0964 0.000149 -0.0000 1.0964 26. B(H 23,C 3) 1.0995 0.000022 0.0000 1.0995 27. B(H 24,C 3) 1.1010 0.000095 -0.0001 1.1009 28. B(H 25,C 3) 1.0990 0.000067 0.0000 1.0990 29. B(H 26,C 4) 1.0998 -0.000027 -0.0001 1.0998 30. B(H 27,C 4) 1.1016 0.000105 0.0002 1.1018 31. B(H 28,C 5) 1.0995 0.000103 -0.0001 1.0995 32. B(H 29,C 5) 1.1029 -0.000285 0.0000 1.1029 33. B(H 30,C 7) 1.0979 0.000127 0.0000 1.0979 34. B(H 31,C 7) 1.0982 -0.000383 0.0004 1.0986 35. B(H 32,C 7) 1.0968 -0.000137 0.0002 1.0970 36. B(H 33,C 9) 1.1068 0.001352 0.0000 1.1068 37. B(H 34,C 9) 1.1020 0.001365 0.0000 1.1020 38. B(H 35,C 10) 1.1034 -0.000314 0.0001 1.1036 39. B(H 36,C 10) 1.0971 0.000016 0.0000 1.0971 40. B(H 37,C 11) 1.1040 0.000484 -0.0001 1.1039 41. B(H 38,C 11) 1.0991 -0.000078 0.0000 1.0991 42. B(H 39,C 13) 1.0974 0.000111 -0.0001 1.0973 43. B(H 40,C 13) 1.1013 -0.000045 0.0000 1.1013 44. B(H 41,C 13) 1.0992 0.000066 0.0001 1.0993 45. B(H 42,C 14) 1.1005 0.000323 -0.0001 1.1004 46. B(H 43,C 14) 1.1012 0.000286 -0.0001 1.1011 47. B(H 44,C 14) 1.0991 0.000233 -0.0001 1.0990 48. B(H 45,C 15) 1.2110 -0.001672 -0.0210 1.1900 49. B(H 45,C 8) 1.4198 -0.007304 0.0417 1.4614 0.30 50. B(H 46,C 16) 1.0986 -0.001513 0.0003 1.0989 51. B(H 47,C 16) 1.0938 -0.000492 0.0001 1.0938 52. B(H 48,C 17) 1.1017 0.000145 0.0002 1.1019 53. B(H 49,C 17) 1.0988 -0.000096 0.0000 1.0988 54. B(H 50,C 18) 1.1061 -0.000378 -0.0000 1.1060 55. B(H 51,C 19) 1.1031 -0.000061 0.0001 1.1031 56. B(H 52,C 19) 1.1020 -0.000139 0.0000 1.1021 57. A(H 20,C 0,H 21) 116.75 0.000084 -0.03 116.72 58. A(C 1,C 0,H 21) 121.05 -0.000157 -0.01 121.05 59. A(C 1,C 0,H 20) 122.19 0.000072 0.03 122.23 60. A(C 2,C 1,H 22) 116.04 -0.000372 -0.05 115.99 61. A(C 0,C 1,C 2) 125.32 0.000558 0.04 125.37 62. A(C 0,C 1,H 22) 118.62 -0.000185 0.00 118.62 63. A(C 4,C 2,C 19) 108.97 0.000139 -0.08 108.89 64. A(C 3,C 2,C 4) 110.41 -0.000297 0.06 110.48 65. A(C 1,C 2,C 4) 110.35 0.000548 0.07 110.42 66. A(C 1,C 2,C 3) 108.52 0.000068 -0.10 108.42 67. A(C 3,C 2,C 19) 110.50 0.000123 0.03 110.53 68. A(C 1,C 2,C 19) 108.05 -0.000583 0.02 108.07 69. A(H 24,C 3,H 25) 107.97 0.000184 0.04 108.01 70. A(H 23,C 3,H 25) 107.57 -0.000056 -0.00 107.57 71. A(H 23,C 3,H 24) 107.84 -0.000015 -0.04 107.80 72. A(C 2,C 3,H 23) 110.36 -0.000114 -0.01 110.35 73. A(C 2,C 3,H 25) 110.06 -0.000124 -0.01 110.05 74. A(C 2,C 3,H 24) 112.86 0.000124 0.03 112.89 75. A(C 5,C 4,H 26) 108.49 0.000307 -0.02 108.47 76. A(C 2,C 4,H 27) 109.22 0.000241 -0.06 109.16 77. A(C 2,C 4,C 5) 113.77 0.000018 -0.10 113.68 78. A(C 2,C 4,H 26) 109.55 -0.000232 0.09 109.64 79. A(C 5,C 4,H 27) 109.67 -0.000069 0.02 109.69 80. A(H 26,C 4,H 27) 105.83 -0.000290 0.09 105.91 81. A(C 6,C 5,H 28) 110.48 -0.000170 0.03 110.52 82. A(C 4,C 5,C 6) 111.77 -0.000009 -0.13 111.64 83. A(C 4,C 5,H 28) 108.48 -0.000312 0.11 108.58 84. A(C 4,C 5,H 29) 109.91 0.000219 0.01 109.92 85. A(C 6,C 5,H 29) 108.89 0.000119 0.01 108.89 86. A(H 28,C 5,H 29) 107.21 0.000162 -0.02 107.19 87. A(C 5,C 6,C 18) 108.90 -0.001255 0.26 109.15 88. A(C 7,C 6,C 18) 112.13 0.001089 -0.11 112.02 89. A(C 8,C 6,C 18) 112.60 0.001231 0.13 112.72 90. A(C 7,C 6,C 8) 97.93 -0.004007 -0.47 97.46 91. A(C 5,C 6,C 8) 115.40 0.002094 0.16 115.55 92. A(C 5,C 6,C 7) 109.54 0.000785 -0.05 109.49 93. A(H 30,C 7,H 32) 108.35 0.001289 0.05 108.40 94. A(C 6,C 7,H 32) 108.14 -0.002366 -0.08 108.06 95. A(H 30,C 7,H 31) 108.42 -0.000639 0.10 108.52 96. A(C 6,C 7,H 31) 113.50 0.001477 0.20 113.69 97. A(C 6,C 7,H 30) 110.64 -0.000020 -0.12 110.52 98. A(H 31,C 7,H 32) 107.63 0.000294 -0.16 107.46 99. A(C 6,C 8,C 15) 121.53 0.000345 0.14 121.67 100. A(C 15,C 8,H 45) 50.30 0.000412 -2.09 48.21 101. A(C 9,C 8,H 45) 98.49 -0.002332 -0.44 98.06 102. A(C 6,C 8,H 45) 118.99 0.001599 1.06 120.04 103. A(C 6,C 8,C 9) 118.72 0.000263 -0.02 118.69 104. A(C 9,C 8,C 15) 119.74 -0.000617 -0.22 119.52 105. A(C 8,C 9,C 10) 114.57 0.002702 -0.03 114.53 106. A(C 10,C 9,H 34) 112.63 0.001831 -0.05 112.58 107. A(H 33,C 9,H 34) 105.34 -0.000333 -0.23 105.11 108. A(C 8,C 9,H 34) 107.14 -0.002231 0.05 107.19 109. A(C 10,C 9,H 33) 110.51 -0.000696 0.27 110.77 110. A(C 8,C 9,H 33) 106.04 -0.001727 -0.03 106.01 111. A(C 9,C 10,C 11) 108.83 -0.000971 0.06 108.89 112. A(C 11,C 10,H 36) 111.80 0.001458 -0.04 111.76 113. A(H 35,C 10,H 36) 105.69 -0.000953 0.11 105.80 114. A(C 9,C 10,H 36) 109.57 -0.000030 -0.02 109.55 115. A(C 11,C 10,H 35) 111.68 0.001614 -0.22 111.46 116. A(C 9,C 10,H 35) 109.21 -0.001167 0.11 109.32 117. A(C 10,C 11,C 12) 113.06 0.000753 -0.12 112.94 118. A(H 37,C 11,H 38) 106.85 0.000270 -0.07 106.78 119. A(C 12,C 11,H 38) 108.70 0.000043 0.01 108.72 120. A(C 10,C 11,H 38) 110.94 -0.000629 0.12 111.05 121. A(C 12,C 11,H 37) 108.49 -0.001072 0.17 108.65 122. A(C 10,C 11,H 37) 108.58 0.000596 -0.10 108.48 123. A(C 11,C 12,C 14) 111.05 0.000279 -0.08 110.98 124. A(C 11,C 12,C 13) 107.57 0.000837 -0.04 107.53 125. A(C 14,C 12,C 15) 110.00 0.001311 -0.25 109.75 126. A(C 13,C 12,C 15) 108.50 0.001511 0.08 108.58 127. A(C 11,C 12,C 15) 110.23 -0.002512 0.18 110.41 128. A(C 13,C 12,C 14) 109.42 -0.001411 0.10 109.52 129. A(H 39,C 13,H 41) 106.66 -0.001669 0.10 106.76 130. A(H 40,C 13,H 41) 107.73 0.000230 -0.05 107.68 131. A(C 12,C 13,H 41) 109.10 0.002448 -0.19 108.91 132. A(H 39,C 13,H 40) 108.65 0.000159 0.03 108.68 133. A(C 12,C 13,H 40) 111.28 -0.001427 0.08 111.37 134. A(C 12,C 13,H 39) 113.19 0.000255 0.01 113.20 135. A(H 43,C 14,H 44) 107.72 -0.000484 0.03 107.74 136. A(H 42,C 14,H 44) 107.34 -0.000636 0.10 107.43 137. A(C 12,C 14,H 44) 110.10 0.001461 -0.01 110.09 138. A(H 42,C 14,H 43) 108.10 0.000042 -0.01 108.09 139. A(C 12,C 14,H 43) 112.15 0.000531 -0.17 111.98 140. A(C 12,C 14,H 42) 111.25 -0.000975 0.08 111.32 141. A(C 16,C 15,H 45) 107.96 0.003101 0.15 108.11 142. A(C 12,C 15,C 16) 115.96 -0.001345 0.09 116.05 143. A(C 12,C 15,H 45) 109.04 0.000885 -0.47 108.57 144. A(C 8,C 15,H 45) 64.43 -0.003448 3.32 67.75 145. A(C 8,C 15,C 16) 120.89 0.000480 -0.18 120.71 146. A(C 8,C 15,C 12) 121.79 0.000784 -0.47 121.32 147. A(H 46,C 16,H 47) 106.31 0.000627 -0.10 106.21 148. A(C 15,C 16,C 17) 113.20 -0.003672 0.11 113.32 149. A(C 17,C 16,H 47) 110.21 -0.002031 0.08 110.29 150. A(C 15,C 16,H 47) 108.37 0.002303 0.13 108.50 151. A(C 17,C 16,H 46) 108.98 -0.000909 -0.01 108.97 152. A(C 15,C 16,H 46) 109.53 0.003997 -0.26 109.27 153. A(C 16,C 17,C 18) 110.62 0.001401 -0.13 110.48 154. A(C 18,C 17,H 49) 109.78 -0.000613 0.07 109.85 155. A(C 16,C 17,H 49) 109.80 0.000017 -0.07 109.73 156. A(C 18,C 17,H 48) 110.30 -0.000301 -0.07 110.23 157. A(H 48,C 17,H 49) 106.01 0.000286 0.04 106.06 158. A(C 16,C 17,H 48) 110.24 -0.000852 0.16 110.40 159. A(C 6,C 18,C 17) 111.36 0.000845 -0.18 111.18 160. A(C 19,C 18,H 50) 107.52 0.000138 -0.06 107.46 161. A(C 17,C 18,H 50) 107.73 0.000632 -0.05 107.68 162. A(C 6,C 18,H 50) 105.74 -0.000265 -0.00 105.73 163. A(C 17,C 18,C 19) 112.12 -0.001575 0.21 112.33 164. A(C 6,C 18,C 19) 111.99 0.000301 0.08 112.06 165. A(H 51,C 19,H 52) 105.52 -0.000098 -0.04 105.49 166. A(C 18,C 19,H 52) 108.15 -0.000497 -0.04 108.10 167. A(C 2,C 19,H 52) 109.08 0.000067 0.01 109.09 168. A(C 18,C 19,H 51) 109.58 -0.000324 0.11 109.69 169. A(C 2,C 19,H 51) 109.51 0.000144 -0.07 109.44 170. A(C 2,C 19,C 18) 114.61 0.000643 0.02 114.62 171. A(C 8,H 45,C 15) 65.27 0.003036 -1.22 64.05 172. D(H 22,C 1,C 0,H 20) -179.41 0.000065 -0.04 -179.44 173. D(C 2,C 1,C 0,H 21) 178.76 -0.000009 -0.21 178.55 174. D(H 22,C 1,C 0,H 21) 0.24 -0.000066 0.01 0.25 175. D(C 2,C 1,C 0,H 20) -0.89 0.000122 -0.26 -1.14 176. D(C 3,C 2,C 1,C 0) -71.34 0.000538 -2.20 -73.54 177. D(C 4,C 2,C 1,H 22) -131.68 0.000610 -2.36 -134.04 178. D(C 19,C 2,C 1,C 0) 168.81 0.000686 -2.19 166.63 179. D(C 4,C 2,C 1,C 0) 49.77 0.000553 -2.14 47.62 180. D(C 3,C 2,C 1,H 22) 107.21 0.000595 -2.41 104.80 181. D(H 24,C 3,C 2,C 19) -59.75 -0.000218 0.46 -59.29 182. D(H 24,C 3,C 2,C 4) 60.88 -0.000158 0.42 61.30 183. D(H 23,C 3,C 2,C 4) -178.39 -0.000174 0.38 -178.01 184. D(H 23,C 3,C 2,C 1) -57.32 0.000362 0.44 -56.88 185. D(H 24,C 3,C 2,C 1) -178.05 0.000378 0.48 -177.57 186. D(H 23,C 3,C 2,C 19) 60.99 -0.000233 0.42 61.40 187. D(H 26,C 4,C 2,C 19) 173.13 -0.000104 0.57 173.69 188. D(C 5,C 4,C 2,C 1) 170.00 -0.000643 0.62 170.61 189. D(H 26,C 4,C 2,C 3) 51.59 -0.000159 0.54 52.13 190. D(H 26,C 4,C 2,C 1) -68.39 -0.000406 0.59 -67.80 191. D(C 5,C 4,C 2,C 19) 51.51 -0.000342 0.60 52.11 192. D(C 5,C 4,C 2,C 3) -70.03 -0.000397 0.57 -69.46 193. D(H 28,C 5,C 4,H 27) -55.87 0.000300 -0.58 -56.45 194. D(H 28,C 5,C 4,H 26) 59.27 0.000088 -0.48 58.79 195. D(C 6,C 5,C 4,H 27) 66.18 -0.000131 -0.55 65.63 196. D(H 28,C 5,C 4,C 2) -178.52 0.000026 -0.45 -178.97 197. D(C 6,C 5,C 4,H 26) -178.67 -0.000343 -0.45 -179.12 198. D(C 6,C 5,C 4,C 2) -56.47 -0.000405 -0.42 -56.89 199. D(C 8,C 6,C 5,C 4) -176.14 0.002473 0.42 -175.71 200. D(C 7,C 6,C 5,H 29) 171.56 -0.001188 -0.04 171.52 201. D(C 7,C 6,C 5,C 4) -66.83 -0.000839 -0.11 -66.94 202. D(C 7,C 6,C 5,H 28) 54.06 -0.001358 -0.04 54.02 203. D(C 8,C 6,C 5,H 29) 62.25 0.002123 0.49 62.74 204. D(C 8,C 6,C 5,H 28) -55.24 0.001953 0.50 -54.75 205. D(H 31,C 7,C 6,C 8) -45.03 0.000138 3.92 -41.10 206. D(H 31,C 7,C 6,C 5) -165.62 -0.000525 3.99 -161.63 207. D(H 30,C 7,C 6,C 18) -164.50 0.000016 3.97 -160.53 208. D(H 30,C 7,C 6,C 8) 77.11 0.000350 4.11 81.22 209. D(H 31,C 7,C 6,C 18) 73.36 -0.000196 3.78 77.14 210. D(H 30,C 7,C 6,C 5) -43.48 -0.000314 4.18 -39.30 211. D(C 15,C 8,C 6,C 7) 96.43 0.000696 0.88 97.31 212. D(C 15,C 8,C 6,C 5) -147.47 0.000037 0.59 -146.88 213. D(C 9,C 8,C 6,C 18) 157.02 0.000672 -0.53 156.49 214. D(C 9,C 8,C 6,C 7) -84.95 0.000202 -0.87 -85.82 215. D(C 9,C 8,C 6,C 5) 31.15 -0.000457 -1.16 29.99 216. D(C 15,C 8,C 6,C 18) -21.60 0.001166 1.23 -20.38 217. D(H 33,C 9,C 8,H 45) -165.99 0.000810 0.16 -165.83 218. D(H 33,C 9,C 8,C 15) -117.17 0.000021 -2.55 -119.73 219. D(H 33,C 9,C 8,C 6) 64.18 0.000492 -0.85 63.32 220. D(C 10,C 9,C 8,H 45) -43.84 0.000378 0.46 -43.38 221. D(C 10,C 9,C 8,C 15) 4.98 -0.000410 -2.26 2.72 222. D(C 10,C 9,C 8,C 6) -173.67 0.000061 -0.56 -174.23 223. D(H 35,C 10,C 9,H 33) -164.73 0.000485 0.31 -164.42 224. D(H 35,C 10,C 9,C 8) 75.59 0.001375 0.18 75.76 225. D(C 11,C 10,C 9,H 34) -169.36 0.000124 0.32 -169.04 226. D(C 11,C 10,C 9,H 33) 73.13 -0.000164 0.47 73.60 227. D(C 11,C 10,C 9,C 8) -46.56 0.000726 0.34 -46.22 228. D(H 35,C 10,C 9,H 34) -47.21 0.000774 0.16 -47.06 229. D(H 37,C 11,C 10,H 35) -175.87 0.001297 -0.06 -175.92 230. D(H 37,C 11,C 10,C 9) -55.23 0.000216 -0.02 -55.25 231. D(H 37,C 11,C 10,H 36) 65.95 0.000458 -0.03 65.92 232. D(C 12,C 11,C 10,H 36) -173.61 -0.000001 0.04 -173.57 233. D(C 12,C 11,C 10,H 35) -55.42 0.000839 0.01 -55.41 234. D(C 12,C 11,C 10,C 9) 65.21 -0.000242 0.05 65.26 235. D(C 14,C 12,C 11,H 38) -40.34 0.000879 0.86 -39.48 236. D(C 14,C 12,C 11,H 37) -156.19 0.001113 0.85 -155.34 237. D(C 14,C 12,C 11,C 10) 83.31 0.000621 0.94 84.25 238. D(C 13,C 12,C 11,H 38) 79.36 -0.000158 0.92 80.28 239. D(C 13,C 12,C 11,H 37) -36.48 0.000076 0.91 -35.58 240. D(C 13,C 12,C 11,C 10) -156.98 -0.000416 1.00 -155.99 241. D(H 40,C 13,C 12,C 15) -48.93 0.001293 -0.41 -49.33 242. D(H 40,C 13,C 12,C 14) -168.95 -0.000372 -0.21 -169.17 243. D(H 40,C 13,C 12,C 11) 70.31 -0.000394 -0.16 70.15 244. D(H 39,C 13,C 12,C 15) 73.77 0.000606 -0.29 73.48 245. D(H 39,C 13,C 12,C 14) -46.26 -0.001059 -0.09 -46.35 246. D(H 39,C 13,C 12,C 11) -167.00 -0.001081 -0.04 -167.04 247. D(H 43,C 14,C 12,C 15) 66.42 -0.001459 1.07 67.49 248. D(H 43,C 14,C 12,C 13) -174.47 0.000321 1.07 -173.40 249. D(H 43,C 14,C 12,C 11) -55.88 0.000634 1.05 -54.83 250. D(H 42,C 14,C 12,C 15) -54.79 -0.001192 1.15 -53.64 251. D(H 42,C 14,C 12,C 13) 64.31 0.000588 1.15 65.47 252. D(H 42,C 14,C 12,C 11) -177.09 0.000901 1.13 -175.96 253. D(C 16,C 15,C 12,C 14) 66.04 0.000342 0.62 66.65 254. D(C 16,C 15,C 12,C 13) -53.63 0.000363 0.58 -53.04 255. D(C 8,C 15,C 12,C 14) -127.17 -0.000001 -2.85 -130.01 256. D(C 8,C 15,C 12,C 13) 113.17 0.000021 -2.88 110.29 257. D(C 8,C 15,C 12,C 11) -4.38 -0.000451 -2.97 -7.35 258. D(C 16,C 15,C 8,H 45) -96.44 -0.001746 -2.11 -98.54 259. D(C 16,C 15,C 8,C 9) -171.77 0.000867 0.04 -171.73 260. D(C 16,C 15,C 8,C 6) 6.84 0.000380 -1.71 5.13 261. D(C 16,C 15,C 12,C 11) -171.17 -0.000109 0.49 -170.68 262. D(C 12,C 15,C 8,H 45) 97.41 -0.001155 1.52 98.93 263. D(C 12,C 15,C 8,C 9) 22.07 0.001458 3.67 25.74 264. D(C 12,C 15,C 8,C 6) -159.32 0.000972 1.92 -157.40 265. D(H 46,C 16,C 15,H 45) 32.36 0.000518 -3.07 29.29 266. D(H 46,C 16,C 15,C 12) -90.27 -0.002144 -2.61 -92.88 267. D(H 46,C 16,C 15,C 8) 102.80 -0.001851 0.84 103.65 268. D(C 17,C 16,C 15,H 45) -89.48 0.001299 -2.94 -92.42 269. D(C 17,C 16,C 15,C 12) 147.89 -0.001362 -2.47 145.42 270. D(C 17,C 16,C 15,C 8) -19.04 -0.001069 0.97 -18.06 271. D(H 48,C 17,C 16,H 47) 45.33 -0.000705 0.50 45.83 272. D(H 48,C 17,C 16,H 46) 161.63 -0.001626 0.43 162.06 273. D(H 48,C 17,C 16,C 15) -76.22 0.000355 0.16 -76.06 274. D(C 18,C 17,C 16,H 47) 167.59 -0.000720 0.43 168.02 275. D(C 18,C 17,C 16,H 46) -76.11 -0.001640 0.37 -75.75 276. D(C 18,C 17,C 16,C 15) 46.03 0.000341 0.09 46.13 277. D(C 19,C 18,C 17,H 49) 49.83 -0.000789 -0.32 49.50 278. D(C 19,C 18,C 17,H 48) -66.63 -0.000598 -0.38 -67.01 279. D(C 19,C 18,C 17,C 16) 171.15 -0.000262 -0.45 170.70 280. D(C 6,C 18,C 17,H 49) 176.19 -0.000953 -0.20 175.99 281. D(C 6,C 18,C 17,H 48) 59.74 -0.000762 -0.26 59.48 282. D(C 6,C 18,C 17,C 16) -62.49 -0.000426 -0.33 -62.82 283. D(C 19,C 18,C 6,C 8) 175.56 -0.002816 -0.01 175.55 284. D(C 19,C 18,C 6,C 7) 66.25 0.000755 0.56 66.82 285. D(C 19,C 18,C 6,C 5) -55.13 -0.000080 0.53 -54.61 286. D(C 17,C 18,C 6,C 8) 49.12 -0.001621 -0.21 48.92 287. D(C 17,C 18,C 6,C 7) -60.18 0.001951 0.37 -59.81 288. D(C 17,C 18,C 6,C 5) 178.43 0.001115 0.33 178.76 289. D(C 2,C 19,C 18,H 50) -61.03 0.000366 -0.50 -61.52 290. D(C 2,C 19,C 18,C 17) -179.27 0.000414 -0.52 -179.78 291. D(C 2,C 19,C 18,C 6) 54.71 0.000293 -0.50 54.21 292. D(H 51,C 19,C 2,C 4) 72.74 0.000457 -0.03 72.71 293. D(H 51,C 19,C 2,C 3) -165.77 0.000257 0.02 -165.76 294. D(H 51,C 19,C 2,C 1) -47.18 0.000058 -0.08 -47.26 295. D(C 18,C 19,C 2,C 4) -50.85 0.000303 -0.13 -50.99 296. D(C 18,C 19,C 2,C 3) 70.64 0.000102 -0.09 70.55 297. D(H 51,C 19,C 18,C 6) -68.85 -0.000112 -0.51 -69.36 298. D(C 18,C 19,C 2,C 1) -170.77 -0.000096 -0.18 -170.96 299. D(H 51,C 19,C 18,H 50) 175.42 -0.000039 -0.51 174.91 300. D(H 51,C 19,C 18,C 17) 57.18 0.000009 -0.53 56.65 301. D(C 8,H 45,C 15,C 16) 116.31 -0.001054 0.09 116.40 302. D(C 8,H 45,C 15,C 12) -116.92 -0.000059 -0.07 -116.99 303. D(C 15,H 45,C 8,C 9) 121.86 0.001093 0.85 122.72 304. D(C 15,H 45,C 8,C 6) -108.49 0.000517 1.14 -107.35 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 6.787 %) Internal coordinates : 0.000 s ( 0.179 %) B/P matrices and projection : 0.012 s (44.839 %) Hessian update/contruction : 0.002 s ( 6.333 %) Making the step : 0.007 s (28.508 %) Converting the step to Cartesian: 0.001 s ( 3.043 %) Storing new data : 0.000 s ( 0.171 %) Checking convergence : 0.000 s ( 0.163 %) Final printing : 0.003 s ( 9.970 %) Total time : 0.026 s Time for energy+gradient : 72.865 s Time for complete geometry iter : 73.100 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.608152 -0.167966 -1.468984 C 4.463076 -0.846244 -1.487819 C 3.308647 -0.653285 -0.514654 C 3.709942 -1.258649 0.841778 C 2.979639 0.845078 -0.360457 C 1.690165 1.114067 0.420130 C 0.479483 0.411708 -0.223571 C 0.178060 1.063983 -1.627330 C -0.843731 0.696455 0.410733 C -1.053157 2.018360 1.067562 C -2.377299 2.155479 1.798815 C -3.492084 1.631217 0.901271 C -3.378985 0.125756 0.625361 C -4.114353 -0.159661 -0.691043 C -4.016497 -0.687625 1.753654 C -1.881541 -0.285833 0.458520 C -1.628348 -1.727576 -0.042921 C -0.409530 -1.846720 -0.943347 C 0.773215 -1.101352 -0.338893 C 2.076600 -1.377599 -1.085797 H 5.807164 0.620470 -0.737319 H 6.400169 -0.380774 -2.188610 H 4.329871 -1.631043 -2.241708 H 3.978249 -2.318314 0.723197 H 2.907180 -1.196824 1.592608 H 4.590266 -0.736309 1.241781 H 3.809192 1.355082 0.150647 H 2.911788 1.305108 -1.359301 H 1.527102 2.200504 0.463780 H 1.798547 0.758749 1.458568 H 0.314156 2.152547 -1.583188 H -0.832169 0.853550 -2.004126 H 0.891936 0.654827 -2.352881 H -0.967940 2.775506 0.264769 H -0.186379 2.196996 1.724238 H -2.328440 1.598047 2.749982 H -2.537380 3.204912 2.075704 H -3.449700 2.170617 -0.060890 H -4.479881 1.836810 1.337175 H -4.288182 -1.228824 -0.866123 H -3.568925 0.254860 -1.553357 H -5.102438 0.321058 -0.658540 H -3.875635 -1.767670 1.597286 H -3.596682 -0.426951 2.737679 H -5.098529 -0.498606 1.790439 H -1.332068 -0.152072 1.502297 H -1.500448 -2.394939 0.820724 H -2.523155 -2.074665 -0.567628 H -0.634500 -1.454520 -1.948208 H -0.152024 -2.905968 -1.081379 H 0.902603 -1.461655 0.698784 H 1.957407 -1.115511 -2.150709 H 2.257392 -2.464591 -1.068696 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.597871 -0.317411 -2.775977 1 C 6.0000 0 12.011 8.433991 -1.599170 -2.811570 2 C 6.0000 0 12.011 6.252437 -1.234531 -0.972556 3 C 6.0000 0 12.011 7.010774 -2.378502 1.590729 4 C 6.0000 0 12.011 5.630702 1.596966 -0.681165 5 C 6.0000 0 12.011 3.193948 2.105282 0.793931 6 C 6.0000 0 12.011 0.906091 0.778016 -0.422488 7 C 6.0000 0 12.011 0.336486 2.010637 -3.075208 8 C 6.0000 0 12.011 -1.594421 1.316109 0.776173 9 C 6.0000 0 12.011 -1.990178 3.814148 2.017400 10 C 6.0000 0 12.011 -4.492443 4.073266 3.399268 11 C 6.0000 0 12.011 -6.599083 3.082554 1.703156 12 C 6.0000 0 12.011 -6.385357 0.237645 1.181762 13 C 6.0000 0 12.011 -7.775000 -0.301716 -1.305882 14 C 6.0000 0 12.011 -7.590080 -1.299423 3.313925 15 C 6.0000 0 12.011 -3.555598 -0.540146 0.866477 16 C 6.0000 0 12.011 -3.077131 -3.264646 -0.081110 17 C 6.0000 0 12.011 -0.773900 -3.489795 -1.782668 18 C 6.0000 0 12.011 1.461164 -2.081253 -0.640416 19 C 6.0000 0 12.011 3.924205 -2.603284 -2.051860 20 H 1.0000 0 1.008 10.973949 1.172519 -1.393331 21 H 1.0000 0 1.008 12.094567 -0.719558 -4.135874 22 H 1.0000 0 1.008 8.182270 -3.082225 -4.236214 23 H 1.0000 0 1.008 7.517801 -4.380979 1.366643 24 H 1.0000 0 1.008 5.493774 -2.261669 3.009593 25 H 1.0000 0 1.008 8.674345 -1.391422 2.346627 26 H 1.0000 0 1.008 7.198331 2.560733 0.284681 27 H 1.0000 0 1.008 5.502483 2.466297 -2.568706 28 H 1.0000 0 1.008 2.885804 4.158350 0.876418 29 H 1.0000 0 1.008 3.398762 1.433827 2.756294 30 H 1.0000 0 1.008 0.593669 4.067725 -2.991792 31 H 1.0000 0 1.008 -1.572572 1.612976 -3.787249 32 H 1.0000 0 1.008 1.685514 1.237443 -4.446301 33 H 1.0000 0 1.008 -1.829142 5.244947 0.500341 34 H 1.0000 0 1.008 -0.352205 4.151721 3.258337 35 H 1.0000 0 1.008 -4.400114 3.019871 5.196713 36 H 1.0000 0 1.008 -4.794954 6.056405 3.922512 37 H 1.0000 0 1.008 -6.518988 4.101872 -0.115065 38 H 1.0000 0 1.008 -8.465747 3.471068 2.526895 39 H 1.0000 0 1.008 -8.103491 -2.322141 -1.636735 40 H 1.0000 0 1.008 -6.744291 0.481615 -2.935420 41 H 1.0000 0 1.008 -9.642211 0.606712 -1.244461 42 H 1.0000 0 1.008 -7.323889 -3.340411 3.018433 43 H 1.0000 0 1.008 -6.796743 -0.806821 5.173464 44 H 1.0000 0 1.008 -9.634823 -0.942228 3.383440 45 H 1.0000 0 1.008 -2.517244 -0.287374 2.838929 46 H 1.0000 0 1.008 -2.835437 -4.525778 1.550944 47 H 1.0000 0 1.008 -4.768071 -3.920549 -1.072662 48 H 1.0000 0 1.008 -1.199031 -2.748645 -3.681580 49 H 1.0000 0 1.008 -0.287283 -5.491484 -2.043511 50 H 1.0000 0 1.008 1.705673 -2.762128 1.320511 51 H 1.0000 0 1.008 3.698964 -2.108011 -4.064252 52 H 1.0000 0 1.008 4.265853 -4.657401 -2.019543 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331020039227 0.00000000 0.00000000 C 2 1 0 1.522165280569 125.36726974 0.00000000 C 3 2 1 1.538639012215 108.41767492 286.46048739 C 3 2 1 1.541789916971 110.42472148 47.62351156 C 5 3 2 1.531148386388 113.66751251 170.61432715 C 6 5 3 1.540587577371 111.63641452 303.11905537 C 7 6 5 1.576977199713 109.48554966 293.05436328 C 7 6 5 1.494763505748 115.56361174 184.28178519 C 9 7 6 1.490877649446 118.69913231 30.01945303 C 10 9 7 1.518843074719 114.49558522 185.77576601 C 11 10 9 1.524199066611 108.84876512 313.75866127 C 12 11 10 1.534708452144 112.91534566 65.23441637 C 13 12 11 1.534649198721 107.53802649 204.01828744 C 13 12 11 1.530050505416 110.98933152 84.25267433 C 9 7 6 1.429763755195 121.72636578 213.10339443 C 16 9 7 1.547311824434 120.70027241 5.19951534 C 17 16 9 1.520025435534 113.34183982 341.86473228 C 18 17 16 1.523096811322 110.43917433 46.16250818 C 19 18 17 1.527413370384 112.33811766 170.70902245 H 1 2 3 1.093879291068 122.22741825 358.85606165 H 1 2 3 1.091073238860 121.04900676 178.54573433 H 2 1 3 1.096358458289 118.62227422 181.70381838 H 4 3 2 1.099518335889 110.34959575 303.12052195 H 4 3 2 1.100906577517 112.89058309 182.42860162 H 4 3 2 1.099005403678 110.04668080 61.67779390 H 5 3 2 1.099768018885 109.64506054 292.20066627 H 5 3 2 1.101780322714 109.16237898 47.80852831 H 6 5 3 1.099472281425 108.58651833 181.02948607 H 6 5 3 1.102882943538 109.91683021 64.06184092 H 8 7 6 1.097926352421 110.52492592 320.69717838 H 8 7 6 1.098554198898 113.69437176 198.36927312 H 8 7 6 1.097019430336 108.06433365 79.16757434 H 10 9 7 1.106801222782 106.03251976 63.34044705 H 10 9 7 1.102015247470 107.20360535 311.43988624 H 11 10 9 1.103556286427 109.31551352 75.74166565 H 11 10 9 1.097087741965 109.57736313 191.25250040 H 12 11 10 1.103858010554 108.48852047 304.74017842 H 12 11 10 1.099100591571 111.06589989 187.66784371 H 14 13 12 1.097259934614 113.20372776 192.94695766 H 14 13 12 1.101319449937 111.36579614 70.13547649 H 14 13 12 1.099300244434 108.90545816 311.53530556 H 15 13 12 1.100358733633 111.32509046 184.04641189 H 15 13 12 1.101136810279 111.98051875 305.18279461 H 15 13 12 1.099033164076 110.08833575 65.01895184 H 16 9 7 1.187132119528 67.41861708 103.75710493 H 17 16 9 1.098914780202 109.28165101 103.56941917 H 17 16 9 1.093831603592 108.49733684 218.99135429 H 18 17 16 1.101897282661 110.40186297 283.96260752 H 18 17 16 1.098803729741 109.74826415 167.42022637 H 19 18 17 1.106044926073 107.68305215 52.57972847 H 20 19 18 1.103147634023 109.68696899 56.64962133 H 20 19 18 1.102056932951 108.10668088 302.10605021 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515263352900 0.00000000 0.00000000 C 2 1 0 2.876475510839 125.36726974 0.00000000 C 3 2 1 2.907606352054 108.41767492 286.46048739 C 3 2 1 2.913560699116 110.42472148 47.62351156 C 5 3 2 2.893451120669 113.66751251 170.61432715 C 6 5 3 2.911288606553 111.63641452 303.11905537 C 7 6 5 2.980055026896 109.48554966 293.05436328 C 7 6 5 2.824693660843 115.56361174 184.28178519 C 9 7 6 2.817350456636 118.69913231 30.01945303 C 10 9 7 2.870197451621 114.49558522 185.77576601 C 11 10 9 2.880318809472 108.84876512 313.75866127 C 12 11 10 2.900178669967 112.91534566 65.23441637 C 13 12 11 2.900066697225 107.53802649 204.01828744 C 13 12 11 2.891376426305 110.98933152 84.25267433 C 9 7 6 2.701861933525 121.72636578 213.10339443 C 16 9 7 2.923995591959 120.70027241 5.19951534 C 17 16 9 2.872431789753 113.34183982 341.86473228 C 18 17 16 2.878235848848 110.43917433 46.16250818 C 19 18 17 2.886392963315 112.33811766 170.70902245 H 1 2 3 2.067132283686 122.22741825 358.85606165 H 1 2 3 2.061829613496 121.04900676 178.54573433 H 2 1 3 2.071817230774 118.62227422 181.70381838 H 4 3 2 2.077788534056 110.34959575 303.12052195 H 4 3 2 2.080411930539 112.89058309 182.42860162 H 4 3 2 2.076819232652 110.04668080 61.67779390 H 5 3 2 2.078260366537 109.64506054 292.20066627 H 5 3 2 2.082063069672 109.16237898 47.80852831 H 6 5 3 2.077701503732 108.58651833 181.02948607 H 6 5 3 2.084146721060 109.91683021 64.06184092 H 8 7 6 2.074780121290 110.52492592 320.69717838 H 8 7 6 2.075966579186 113.69437176 198.36927312 H 8 7 6 2.073066286926 108.06433365 79.16757434 H 10 9 7 2.091551195747 106.03251976 63.34044705 H 10 9 7 2.082507013124 107.20360535 311.43988624 H 11 10 9 2.085419154715 109.31551352 75.74166565 H 11 10 9 2.073195377195 109.57736313 191.25250040 H 12 11 10 2.085989330683 108.48852047 304.74017842 H 12 11 10 2.076999111700 111.06589989 187.66784371 H 14 13 12 2.073520774144 113.20372776 192.94695766 H 14 13 12 2.081192146342 111.36579614 70.13547649 H 14 13 12 2.077376400934 108.90545816 311.53530556 H 15 13 12 2.079376655635 111.32509046 184.04641189 H 15 13 12 2.080847007407 111.98051875 305.18279461 H 15 13 12 2.076871692200 110.08833575 65.01895184 H 16 9 7 2.243354590689 67.41861708 103.75710493 H 17 16 9 2.076647979100 109.28165101 103.56941917 H 17 16 9 2.067042167417 108.49733684 218.99135429 H 18 17 16 2.082284091942 110.40186297 283.96260752 H 18 17 16 2.076438124141 109.74826415 167.42022637 H 19 18 17 2.090122002092 107.68305215 52.57972847 H 20 19 18 2.084646913588 109.68696899 56.64962133 H 20 19 18 2.082585787266 108.10668088 302.10605021 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19167 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43583 la=0 lb=0: 6657 shell pairs la=1 lb=0: 7334 shell pairs la=1 lb=1: 2041 shell pairs la=2 lb=0: 1944 shell pairs la=2 lb=1: 1047 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1736.461650702569 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.757e-04 Time for diagonalization ... 0.023 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554496 Total number of batches ... 8693 Average number of points per batch ... 63 Average number of grid points per atom ... 10462 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57754 Total number of batches ... 482 Average number of points per batch ... 119 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124929 Total number of batches ... 1006 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243099 Total number of batches ... 1927 Average number of points per batch ... 126 Average number of grid points per atom ... 4587 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7644327993345996 0.00e+00 1.12e-04 4.33e-03 1.74e-02 0.700 5.6 2 -780.7653608868733954 -9.28e-04 1.01e-04 3.87e-03 1.41e-02 0.700 2.3 ***Turning on AO-DIIS*** 3 -780.7661344916589314 -7.74e-04 9.04e-05 3.55e-03 1.10e-02 0.700 2.2 4 -780.7667412760185925 -6.07e-04 2.39e-04 9.27e-03 8.16e-03 0.000 2.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7684627167070630 -1.72e-03 2.60e-05 1.11e-03 1.15e-03 2.4 *** Restarting incremental Fock matrix formation *** 6 -780.7684777852612115 -1.51e-05 1.81e-05 7.25e-04 2.31e-04 5.6 7 -780.7684821574878242 -4.37e-06 1.15e-05 5.24e-04 8.29e-05 3.3 8 -780.7684826309180153 -4.73e-07 3.70e-06 1.92e-04 4.77e-05 3.2 9 -780.7684828238386672 -1.93e-07 1.46e-06 5.91e-05 9.25e-06 2.7 10 -780.7684828227709204 1.07e-09 5.37e-07 2.23e-05 3.85e-06 2.4 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.746 sec) Old exchange energy : -62.124837733 Eh New exchange energy : -62.124759040 Eh Exchange energy change after final integration : 0.000078693 Eh Total energy after final integration : -780.768404130 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.76840413017135 Eh -21245.78839 eV Components: Nuclear Repulsion : 1736.46165070256870 Eh 47251.52374 eV Electronic Energy : -2517.23013352533962 Eh -68497.31427 eV One Electron Energy: -4481.93383191255271 Eh -121959.61987 eV Two Electron Energy: 1964.70369838721285 Eh 53462.30560 eV Virial components: Potential Energy : -1551.97976251361206 Eh -42231.51635 eV Kinetic Energy : 771.21135838344071 Eh 20985.72796 eV Virial Ratio : 2.01239225232207 DFT components: N(Alpha) : 76.000031375875 electrons N(Beta) : 76.000031375875 electrons N(Total) : 152.000062751750 electrons E(XC) : -58.015351718922 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.0677e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2268e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.3702e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1465e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.8507e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.4631e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 40 sec Finished LeanSCF after 40.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 98.9 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1575, -0.0038, -0.0385) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.768404130171 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.0 sec) XC gradient ... done ( 5.2 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000077609 -0.000712683 0.000386176 2 C : -0.000009836 0.000323333 -0.000448502 3 C : -0.000234021 -0.000455084 0.000372667 4 C : 0.000251030 0.000544316 0.000030402 5 C : -0.000042640 -0.000020872 -0.000581424 6 C : 0.000906554 0.000211521 0.000303673 7 C : -0.000472183 -0.002997554 0.007694306 8 C : -0.004075248 0.002498578 -0.001464402 9 C : 0.000892074 0.002089250 -0.000125735 10 C : -0.001559133 -0.007619853 0.002490287 11 C : 0.000653405 0.001711450 0.000566070 12 C : -0.000537379 -0.003631995 -0.002711243 13 C : -0.004879291 -0.000633734 -0.003377379 14 C : -0.000677103 0.001436780 0.003355144 15 C : -0.000951086 0.002642536 -0.001982672 16 C : 0.006519411 0.006290194 0.009451314 17 C : -0.000950995 -0.008185921 -0.000442653 18 C : -0.001881560 -0.000251597 0.001144487 19 C : 0.000463166 0.000198824 0.000499818 20 C : 0.000232519 0.000262359 0.000301586 21 H : 0.000004526 -0.000026025 0.000092141 22 H : -0.000026112 -0.000072088 -0.000025170 23 H : -0.000347392 0.000432987 -0.000519677 24 H : -0.000012375 -0.000011493 -0.000026102 25 H : -0.000077114 -0.000053065 0.000045427 26 H : 0.000090559 0.000014614 -0.000072977 27 H : 0.000013112 -0.000029263 -0.000001337 28 H : 0.000078866 0.000272442 0.000048815 29 H : -0.000161199 0.000052214 -0.000041475 30 H : 0.000168327 -0.000263856 -0.000336619 31 H : -0.000252182 0.000155900 0.000099421 32 H : 0.000397025 0.000488115 -0.000287250 33 H : 0.000233610 -0.000865536 0.000903198 34 H : -0.000341032 0.000396680 -0.001131052 35 H : 0.001518313 -0.000870092 -0.000088728 36 H : 0.001795840 0.000973773 0.000237282 37 H : 0.000338168 -0.000147488 0.000819701 38 H : 0.000008240 -0.000905406 -0.000930580 39 H : 0.000282241 0.000010657 0.000514959 40 H : -0.000025792 -0.000059386 -0.000383119 41 H : 0.000517162 0.000042058 0.000392290 42 H : -0.000508582 -0.000886189 -0.000836062 43 H : 0.000150819 -0.000214051 -0.000236573 44 H : -0.000099968 -0.000110583 0.000317610 45 H : -0.000256035 -0.000512789 0.000573671 46 H : 0.000707893 0.009431694 -0.010333291 47 H : 0.001443103 -0.001211831 -0.002650987 48 H : 0.000985834 0.000000001 -0.001013465 49 H : -0.000807631 -0.000055873 0.000035079 50 H : 0.000483425 0.000255309 -0.000499775 51 H : 0.000126907 0.000461915 -0.000157715 52 H : 0.000040002 -0.000474464 -0.000023363 53 H : -0.000193851 0.000081270 0.000053802 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001319461 -0.0007064807 0.0003181203 Norm of the Cartesian gradient ... 0.0269771347 RMS gradient ... 0.0021394259 MAX gradient ... 0.0103332913 ------- TIMINGS ------- Total SCF gradient time .... 23.133 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.150 sec ( 0.6%) RI-J Coulomb gradient .... 0.694 sec ( 3.0%) COSX gradient .... 17.043 sec ( 73.7%) XC gradient .... 5.244 sec ( 22.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.0 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.768404130 Eh Current gradient norm .... 0.026977135 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.200 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002748302 -0.001092419 0.002075967 0.002396518 0.003288193 Hessian has 2 negative eigenvalues Taking P-RFO step Overlap of current mode 0 with the previous mode: 0.131095907 Overlap of current mode 1 with the previous mode: 0.968385535 Overlap of current mode 2 with the previous mode: 0.161747119 Overlap of current mode 3 with the previous mode: 0.029316648 Overlap of current mode 4 with the previous mode: 0.059789077 Overlap of current mode 5 with the previous mode: 0.018476767 Overlap of current mode 6 with the previous mode: 0.041424194 Overlap of current mode 7 with the previous mode: 0.055845457 Overlap of current mode 8 with the previous mode: 0.023701284 Overlap of current mode 9 with the previous mode: 0.015784246 Overlap of current mode 10 with the previous mode: 0.004647555 Overlap of current mode 11 with the previous mode: 0.001457395 Overlap of current mode 12 with the previous mode: 0.013486195 Overlap of current mode 13 with the previous mode: 0.061250847 Overlap of current mode 14 with the previous mode: 0.004177089 Overlap of current mode 15 with the previous mode: 0.001266061 Overlap of current mode 16 with the previous mode: 0.002773543 Overlap of current mode 17 with the previous mode: 0.030905001 Overlap of current mode 18 with the previous mode: 0.002652424 Overlap of current mode 19 with the previous mode: 0.000772756 Overlap of current mode 20 with the previous mode: 0.004417647 Overlap of current mode 21 with the previous mode: 0.010835209 Overlap of current mode 22 with the previous mode: 0.004649461 Overlap of current mode 23 with the previous mode: 0.000926834 Overlap of current mode 24 with the previous mode: 0.006061504 Overlap of current mode 25 with the previous mode: 0.016960258 Overlap of current mode 26 with the previous mode: 0.014251203 Overlap of current mode 27 with the previous mode: 0.009740479 Overlap of current mode 28 with the previous mode: 0.000320702 Overlap of current mode 29 with the previous mode: 0.002826678 Overlap of current mode 30 with the previous mode: 0.002750647 Overlap of current mode 31 with the previous mode: 0.002637801 Overlap of current mode 32 with the previous mode: 0.001790996 Overlap of current mode 33 with the previous mode: 0.001076142 Overlap of current mode 34 with the previous mode: 0.000849350 Overlap of current mode 35 with the previous mode: 0.002229181 Overlap of current mode 36 with the previous mode: 0.003307422 Overlap of current mode 37 with the previous mode: 0.000635257 Overlap of current mode 38 with the previous mode: 0.000838803 Overlap of current mode 39 with the previous mode: 0.002081977 Overlap of current mode 40 with the previous mode: 0.005239467 Overlap of current mode 41 with the previous mode: 0.000235529 Overlap of current mode 42 with the previous mode: 0.004730997 Overlap of current mode 43 with the previous mode: 0.004944352 Overlap of current mode 44 with the previous mode: 0.002462095 Overlap of current mode 45 with the previous mode: 0.002424676 Overlap of current mode 46 with the previous mode: 0.000149222 Overlap of current mode 47 with the previous mode: 0.003038428 Overlap of current mode 48 with the previous mode: 0.008378582 Overlap of current mode 49 with the previous mode: 0.006162470 Overlap of current mode 50 with the previous mode: 0.002370510 Overlap of current mode 51 with the previous mode: 0.015239716 Overlap of current mode 52 with the previous mode: 0.024813207 Overlap of current mode 53 with the previous mode: 0.023296011 Overlap of current mode 54 with the previous mode: 0.013580062 Overlap of current mode 55 with the previous mode: 0.010760284 Overlap of current mode 56 with the previous mode: 0.019025242 Overlap of current mode 57 with the previous mode: 0.001665622 Overlap of current mode 58 with the previous mode: 0.002345179 Overlap of current mode 59 with the previous mode: 0.004474466 Overlap of current mode 60 with the previous mode: 0.001955083 Overlap of current mode 61 with the previous mode: 0.000752839 Overlap of current mode 62 with the previous mode: 0.001482346 Overlap of current mode 63 with the previous mode: 0.000514685 Overlap of current mode 64 with the previous mode: 0.000809974 Overlap of current mode 65 with the previous mode: 0.000045321 Overlap of current mode 66 with the previous mode: 0.001749479 Overlap of current mode 67 with the previous mode: 0.001300733 Overlap of current mode 68 with the previous mode: 0.000015042 Overlap of current mode 69 with the previous mode: 0.001940964 Overlap of current mode 70 with the previous mode: 0.000498120 Overlap of current mode 71 with the previous mode: 0.000776494 Overlap of current mode 72 with the previous mode: 0.000172739 Overlap of current mode 73 with the previous mode: 0.001736336 Overlap of current mode 74 with the previous mode: 0.001485826 Overlap of current mode 75 with the previous mode: 0.001224336 Overlap of current mode 76 with the previous mode: 0.000505368 Overlap of current mode 77 with the previous mode: 0.001411030 Overlap of current mode 78 with the previous mode: 0.000667383 Overlap of current mode 79 with the previous mode: 0.002802805 Overlap of current mode 80 with the previous mode: 0.000491063 Overlap of current mode 81 with the previous mode: 0.000358329 Overlap of current mode 82 with the previous mode: 0.000150365 Overlap of current mode 83 with the previous mode: 0.000015651 Overlap of current mode 84 with the previous mode: 0.000563502 Overlap of current mode 85 with the previous mode: 0.001865232 Overlap of current mode 86 with the previous mode: 0.000142634 Overlap of current mode 87 with the previous mode: 0.001151593 Overlap of current mode 88 with the previous mode: 0.000739636 Overlap of current mode 89 with the previous mode: 0.000664449 Overlap of current mode 90 with the previous mode: 0.003024111 Overlap of current mode 91 with the previous mode: 0.001234501 Overlap of current mode 92 with the previous mode: 0.003897140 Overlap of current mode 93 with the previous mode: 0.000303908 Overlap of current mode 94 with the previous mode: 0.003785000 Overlap of current mode 95 with the previous mode: 0.001834306 Overlap of current mode 96 with the previous mode: 0.000142572 Overlap of current mode 97 with the previous mode: 0.000137032 Overlap of current mode 98 with the previous mode: 0.003973830 Overlap of current mode 99 with the previous mode: 0.000693926 Overlap of current mode 100 with the previous mode: 0.001019227 Overlap of current mode 101 with the previous mode: 0.000826478 Overlap of current mode 102 with the previous mode: 0.005238186 Overlap of current mode 103 with the previous mode: 0.001547201 Overlap of current mode 104 with the previous mode: 0.000928762 Overlap of current mode 105 with the previous mode: 0.000299666 Overlap of current mode 106 with the previous mode: 0.000053895 Overlap of current mode 107 with the previous mode: 0.001672358 Overlap of current mode 108 with the previous mode: 0.001350309 Overlap of current mode 109 with the previous mode: 0.001449631 Overlap of current mode 110 with the previous mode: 0.000102134 Overlap of current mode 111 with the previous mode: 0.000597638 Overlap of current mode 112 with the previous mode: 0.000626154 Overlap of current mode 113 with the previous mode: 0.000205140 Overlap of current mode 114 with the previous mode: 0.001418007 Overlap of current mode 115 with the previous mode: 0.001113476 Overlap of current mode 116 with the previous mode: 0.000116004 Overlap of current mode 117 with the previous mode: 0.001514387 Overlap of current mode 118 with the previous mode: 0.000942131 Overlap of current mode 119 with the previous mode: 0.000533730 Overlap of current mode 120 with the previous mode: 0.000032856 Overlap of current mode 121 with the previous mode: 0.000042133 Overlap of current mode 122 with the previous mode: 0.000018716 Overlap of current mode 123 with the previous mode: 0.000237530 Overlap of current mode 124 with the previous mode: 0.000030327 Overlap of current mode 125 with the previous mode: 0.000269118 Overlap of current mode 126 with the previous mode: 0.000156262 Overlap of current mode 127 with the previous mode: 0.000748068 Overlap of current mode 128 with the previous mode: 0.000148246 Overlap of current mode 129 with the previous mode: 0.001979579 Overlap of current mode 130 with the previous mode: 0.000308818 Overlap of current mode 131 with the previous mode: 0.001014542 Overlap of current mode 132 with the previous mode: 0.000212279 Overlap of current mode 133 with the previous mode: 0.000114587 Overlap of current mode 134 with the previous mode: 0.000417922 Overlap of current mode 135 with the previous mode: 0.000403805 Overlap of current mode 136 with the previous mode: 0.000730662 Overlap of current mode 137 with the previous mode: 0.000084254 Overlap of current mode 138 with the previous mode: 0.000574396 Overlap of current mode 139 with the previous mode: 0.000072564 Overlap of current mode 140 with the previous mode: 0.000488507 Overlap of current mode 141 with the previous mode: 0.000100199 Overlap of current mode 142 with the previous mode: 0.000012146 Overlap of current mode 143 with the previous mode: 0.000362568 Overlap of current mode 144 with the previous mode: 0.000115184 Overlap of current mode 145 with the previous mode: 0.000064370 Overlap of current mode 146 with the previous mode: 0.000581463 Overlap of current mode 147 with the previous mode: 0.001449938 Overlap of current mode 148 with the previous mode: 0.000915444 Overlap of current mode 149 with the previous mode: 0.000291437 Overlap of current mode 150 with the previous mode: 0.000015245 Overlap of current mode 151 with the previous mode: 0.000090040 Overlap of current mode 152 with the previous mode: 0.000310078 Overlap of current mode 153 with the previous mode: 0.009819075 Overlap of current mode 154 with the previous mode: 0.011686882 Overlap of current mode 155 with the previous mode: 0.000822747 Overlap of current mode 156 with the previous mode: 0.000061444 Overlap of current mode 157 with the previous mode: 0.000000000 Overlap of current mode 158 with the previous mode: 0.000000005 Overlap of current mode 159 with the previous mode: 0.000000005 Overlap of current mode 160 with the previous mode: 0.000000000 Overlap of current mode 161 with the previous mode: 0.000000005 Overlap of current mode 162 with the previous mode: 0.000000003 Overlap of current mode 163 with the previous mode: 0.000000002 Overlap of current mode 164 with the previous mode: 0.000000004 Overlap of current mode 165 with the previous mode: 0.000000002 Overlap of current mode 166 with the previous mode: 0.000000000 Overlap of current mode 167 with the previous mode: 0.000000003 Overlap of current mode 168 with the previous mode: 0.000000000 Overlap of current mode 169 with the previous mode: 0.000000005 Overlap of current mode 170 with the previous mode: 0.000000004 Overlap of current mode 171 with the previous mode: 0.000000003 Overlap of current mode 172 with the previous mode: 0.000000004 Overlap of current mode 173 with the previous mode: 0.000000004 Overlap of current mode 174 with the previous mode: 0.000000001 Overlap of current mode 175 with the previous mode: 0.000000006 Overlap of current mode 176 with the previous mode: 0.000000002 Overlap of current mode 177 with the previous mode: 0.000000004 Overlap of current mode 178 with the previous mode: 0.000000000 Overlap of current mode 179 with the previous mode: 0.000000003 Overlap of current mode 180 with the previous mode: 0.000000003 Overlap of current mode 181 with the previous mode: 0.000000000 Overlap of current mode 182 with the previous mode: 0.000000003 Overlap of current mode 183 with the previous mode: 0.000000005 Overlap of current mode 184 with the previous mode: 0.000000002 Overlap of current mode 185 with the previous mode: 0.000000002 Overlap of current mode 186 with the previous mode: 0.000000002 Overlap of current mode 187 with the previous mode: 0.000000001 Overlap of current mode 188 with the previous mode: 0.000000002 Overlap of current mode 189 with the previous mode: 0.000000002 Overlap of current mode 190 with the previous mode: 0.000000003 Overlap of current mode 191 with the previous mode: 0.000000001 Overlap of current mode 192 with the previous mode: 0.000000000 Overlap of current mode 193 with the previous mode: 0.000000004 Overlap of current mode 194 with the previous mode: 0.000000002 Overlap of current mode 195 with the previous mode: 0.000000004 Overlap of current mode 196 with the previous mode: 0.000000000 Overlap of current mode 197 with the previous mode: 0.000000003 Overlap of current mode 198 with the previous mode: 0.000000002 Overlap of current mode 199 with the previous mode: 0.000000003 Overlap of current mode 200 with the previous mode: 0.000000001 Overlap of current mode 201 with the previous mode: 0.000000003 Overlap of current mode 202 with the previous mode: 0.000000000 Overlap of current mode 203 with the previous mode: 0.000000005 Overlap of current mode 204 with the previous mode: 0.000000003 Overlap of current mode 205 with the previous mode: 0.000000005 Overlap of current mode 206 with the previous mode: 0.000000003 Overlap of current mode 207 with the previous mode: 0.000000005 Overlap of current mode 208 with the previous mode: 0.000000006 Overlap of current mode 209 with the previous mode: 0.000000002 Overlap of current mode 210 with the previous mode: 0.000000002 Overlap of current mode 211 with the previous mode: 0.000000002 Overlap of current mode 212 with the previous mode: 0.000000004 Overlap of current mode 213 with the previous mode: 0.000000001 Overlap of current mode 214 with the previous mode: 0.000000001 Overlap of current mode 215 with the previous mode: 0.000000000 Overlap of current mode 216 with the previous mode: 0.000000002 Overlap of current mode 217 with the previous mode: 0.000000006 Overlap of current mode 218 with the previous mode: 0.000000000 Overlap of current mode 219 with the previous mode: 0.000000003 Overlap of current mode 220 with the previous mode: 0.000000001 Overlap of current mode 221 with the previous mode: 0.000000004 Overlap of current mode 222 with the previous mode: 0.000000001 Overlap of current mode 223 with the previous mode: 0.000000001 Overlap of current mode 224 with the previous mode: 0.000000001 Overlap of current mode 225 with the previous mode: 0.000000007 Overlap of current mode 226 with the previous mode: 0.000000003 Overlap of current mode 227 with the previous mode: 0.000000002 Overlap of current mode 228 with the previous mode: 0.000000003 Overlap of current mode 229 with the previous mode: 0.000000001 Overlap of current mode 230 with the previous mode: 0.000000003 Overlap of current mode 231 with the previous mode: 0.000000002 Overlap of current mode 232 with the previous mode: 0.000000002 Overlap of current mode 233 with the previous mode: 0.000000002 Overlap of current mode 234 with the previous mode: 0.000000001 Overlap of current mode 235 with the previous mode: 0.000000004 Overlap of current mode 236 with the previous mode: 0.000000000 Overlap of current mode 237 with the previous mode: 0.000000005 Overlap of current mode 238 with the previous mode: 0.000000001 Overlap of current mode 239 with the previous mode: 0.000000001 Overlap of current mode 240 with the previous mode: 0.000000001 Overlap of current mode 241 with the previous mode: 0.000000002 Overlap of current mode 242 with the previous mode: 0.000000002 Overlap of current mode 243 with the previous mode: 0.000000004 Overlap of current mode 244 with the previous mode: 0.000000000 Overlap of current mode 245 with the previous mode: 0.000000003 Overlap of current mode 246 with the previous mode: 0.000000000 Overlap of current mode 247 with the previous mode: 0.000000000 Overlap of current mode 248 with the previous mode: 0.000000002 Overlap of current mode 249 with the previous mode: 0.000000000 Overlap of current mode 250 with the previous mode: 0.000000002 Overlap of current mode 251 with the previous mode: 0.000000001 Overlap of current mode 252 with the previous mode: 0.000000003 Overlap of current mode 253 with the previous mode: 0.000000000 Overlap of current mode 254 with the previous mode: 0.000000005 Overlap of current mode 255 with the previous mode: 0.000000001 Overlap of current mode 256 with the previous mode: 0.000000001 Overlap of current mode 257 with the previous mode: 0.000000003 Overlap of current mode 258 with the previous mode: 0.000000003 Overlap of current mode 259 with the previous mode: 0.000000005 Overlap of current mode 260 with the previous mode: 0.000000002 Overlap of current mode 261 with the previous mode: 0.000000002 Overlap of current mode 262 with the previous mode: 0.000000002 Overlap of current mode 263 with the previous mode: 0.000000002 Overlap of current mode 264 with the previous mode: 0.000000005 Overlap of current mode 265 with the previous mode: 0.000000002 Overlap of current mode 266 with the previous mode: 0.000000004 Overlap of current mode 267 with the previous mode: 0.000000012 Overlap of current mode 268 with the previous mode: 0.000000001 Overlap of current mode 269 with the previous mode: 0.000000004 Overlap of current mode 270 with the previous mode: 0.000000004 Overlap of current mode 271 with the previous mode: 0.000000005 Overlap of current mode 272 with the previous mode: 0.000000000 Overlap of current mode 273 with the previous mode: 0.000000005 Overlap of current mode 274 with the previous mode: 0.000000005 Overlap of current mode 275 with the previous mode: 0.000000002 Overlap of current mode 276 with the previous mode: 0.000000000 Overlap of current mode 277 with the previous mode: 0.000000001 Overlap of current mode 278 with the previous mode: 0.000000004 Overlap of current mode 279 with the previous mode: 0.000000002 Overlap of current mode 280 with the previous mode: 0.000000002 Overlap of current mode 281 with the previous mode: 0.000000000 Overlap of current mode 282 with the previous mode: 0.000000002 Overlap of current mode 283 with the previous mode: 0.000000000 Overlap of current mode 284 with the previous mode: 0.000000001 Overlap of current mode 285 with the previous mode: 0.000000005 Overlap of current mode 286 with the previous mode: 0.000000000 Overlap of current mode 287 with the previous mode: 0.000000001 Overlap of current mode 288 with the previous mode: 0.000000005 Overlap of current mode 289 with the previous mode: 0.000000002 Overlap of current mode 290 with the previous mode: 0.000000002 Overlap of current mode 291 with the previous mode: 0.000000001 Overlap of current mode 292 with the previous mode: 0.000000001 Overlap of current mode 293 with the previous mode: 0.000000003 Overlap of current mode 294 with the previous mode: 0.000000001 Overlap of current mode 295 with the previous mode: 0.000000006 Overlap of current mode 296 with the previous mode: 0.000000004 Overlap of current mode 297 with the previous mode: 0.000000008 Overlap of current mode 298 with the previous mode: 0.000000002 Overlap of current mode 299 with the previous mode: 0.000000001 Overlap of current mode 300 with the previous mode: 0.000000006 Overlap of current mode 301 with the previous mode: 0.000000029 Overlap of current mode 302 with the previous mode: 0.000000217 Overlap of current mode 303 with the previous mode: 0.000000210 Overlap of current mode with the previous mode: 0.968385535 Searching for lambda that maximizes along mode: 1 TS mode is mode number 1 with eigenvalue -0.00109242 and components: 1. 0.00038687 2. -0.00076777 3. -0.00101058 4. 0.00037586 5. -0.00074865 6. -0.00359567 7. 0.03056889 8. -0.04736186 9. -0.02347391 10. -0.00017714 11. 0.00185661 12. 0.00098975 13. -0.00893184 14. -0.00483234 15. 0.01973193 16. 0.02787177 17. 0.01783230 18. 0.00042673 19. 0.00113200 20. 0.00025310 21. 0.00072650 22. 0.00090381 23. -0.00059450 24. 0.00011893 25. 0.00012776 26. -0.00032597 27. -0.00039462 28. -0.00000196 29. -0.00031500 30. 0.00116980 31. 0.00004441 32. -0.00103302 33. -0.00164130 34. 0.00110242 35. 0.00063291 36. 0.00235028 37. 0.00554401 38. 0.00007413 39. -0.00021246 40. 0.00085558 41. 0.00002394 42. 0.00019866 43. 0.00063831 44. 0.00072960 45. 0.00093825 46. 0.00026085 47. 0.00010936 48. -0.18991456 49. 0.37898776 50. -0.00345312 51. -0.00100672 52. 0.00178911 53. 0.00011928 54. -0.00199598 55. 0.00043228 56. -0.00031125 57. -0.00135137 58. -0.00274889 59. 0.00409613 60. -0.00427626 61. 0.00666973 62. -0.00255909 63. -0.00134205 64. 0.00201029 65. -0.00335801 66. 0.00436446 67. -0.00102673 68. -0.00070952 69. -0.00135365 70. 0.00036957 71. -0.00082178 72. -0.00138513 73. 0.00340689 74. -0.00026392 75. 0.00168797 76. -0.00101132 77. -0.00230870 78. 0.00058568 79. -0.00035577 80. 0.00168202 81. 0.00312243 82. -0.00629982 83. 0.00560512 84. -0.00028582 85. -0.00283111 86. 0.00102142 87. 0.01439716 88. -0.00676878 89. 0.02028993 90. -0.06215066 91. 0.02986037 92. -0.00199921 93. 0.01327253 94. -0.02197010 95. 0.00407176 96. 0.01713106 97. -0.00605790 98. -0.00625684 99. 0.01409701 100. -0.15060008 101. -0.06171526 102. 0.11137294 103. 0.00552177 104. -0.02000696 105. 0.00801440 106. 0.01330122 107. -0.01677072 108. -0.01206922 109. 0.00615123 110. -0.00144614 111. -0.00371274 112. 0.00476514 113. 0.00071399 114. -0.00027293 115. -0.00159874 116. 0.00037903 117. -0.00350357 118. -0.00101784 119. 0.00499475 120. -0.00088004 121. 0.00320321 122. -0.00266352 123. -0.00428616 124. 0.00398493 125. -0.01207016 126. 0.01868654 127. -0.00818931 128. 0.00348318 129. -0.00433231 130. -0.00096459 131. 0.00701901 132. -0.00276990 133. -0.00111241 134. 0.00205913 135. 0.00039021 136. 0.00158311 137. 0.00768244 138. -0.00306332 139. -0.00246447 140. -0.00384196 141. 0.02781396 142. -0.00670407 143. -0.04512664 144. 0.21259181 145. -0.00934122 146. -0.02883200 147. 0.00569491 148. -0.01137805 149. -0.00937588 150. 0.01127013 151. -0.00679847 152. 0.01354649 153. -0.00084224 154. -0.00309657 155. 0.00451737 156. 0.00015390 157. -0.00189960 158. 0.00119664 159. -0.00080895 160. 0.00269321 161. 0.00004217 162. -0.00334944 163. 0.00352305 164. -0.00231740 165. -0.00248568 166. -0.00236487 167. 0.00120582 168. 0.00126230 169. -0.00163472 170. 0.00352638 171. -0.06199174 172. -0.00053132 173. 0.00743037 174. -0.00170364 175. 0.00860269 176. 0.05764989 177. 0.06975450 178. 0.05679835 179. 0.06073978 180. 0.06666460 181. 0.01326546 182. 0.01223386 183. 0.01001335 184. 0.00987493 185. 0.01209544 186. 0.01104494 187. 0.01541372 188. 0.01074092 189. 0.01629372 190. 0.01174048 191. 0.01441416 192. 0.01529417 193. -0.01308272 194. -0.01035634 195. -0.00943091 196. -0.00986329 197. -0.00670454 198. -0.00621148 199. 0.05612886 200. 0.00134131 201. -0.00502459 202. -0.00001521 203. 0.06249477 204. 0.06113824 205. 0.13119943 206. 0.12982916 207. 0.13041201 208. 0.14414467 209. 0.11746677 210. 0.14277441 211. 0.06163597 212. 0.03480809 213. -0.01740150 214. -0.05129249 215. -0.07812037 216. 0.09552696 217. 0.02778555 218. -0.18279960 219. -0.07139398 220. 0.03964869 221. -0.17093645 222. -0.05953083 223. 0.04022665 224. 0.03195450 225. 0.03586746 226. 0.04431678 227. 0.03604463 228. 0.03177733 229. 0.01787604 230. 0.01495373 231. 0.01516819 232. 0.01511116 233. 0.01781901 234. 0.01489670 235. 0.03361774 236. 0.03038064 237. 0.03373745 238. 0.03788580 239. 0.03464870 240. 0.03800551 241. -0.01922328 242. -0.01760293 243. -0.01684931 244. -0.02225237 245. -0.02063202 246. -0.01987840 247. 0.02015868 248. 0.03784467 249. 0.04233402 250. 0.02852976 251. 0.04621575 252. 0.05070510 253. 0.04958583 254. 0.04125235 255. -0.16983623 256. -0.17816971 257. -0.18992893 258. -0.15862363 259. 0.02923353 260. -0.08569204 261. 0.02949313 262. 0.07034061 263. 0.25819776 264. 0.14327220 265. -0.24452072 266. -0.20286120 267. 0.01757235 268. -0.23845689 269. -0.19679737 270. 0.02363618 271. 0.02053115 272. 0.01781376 273. 0.02269140 274. 0.02097516 275. 0.01825777 276. 0.02313541 277. -0.00842299 278. -0.00431323 279. -0.00534101 280. -0.00942580 281. -0.00531604 282. -0.00634382 283. -0.04800345 284. 0.02044488 285. 0.01750978 286. -0.05020900 287. 0.01823933 288. 0.01530423 289. -0.01439406 290. -0.01815420 291. -0.01812412 292. -0.00000564 293. 0.00095899 294. 0.00521750 295. -0.00293625 296. -0.00197163 297. -0.01953663 298. 0.00228688 299. -0.01580657 300. -0.01956670 301. -0.00317469 302. -0.02215222 303. 0.06450190 304. 0.09538807 Lambda that maximizes along the TS mode: 0.00038246 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00304467 step = -0.04970363 In cycle 2: lambdaN = -0.00334745 step = 0.00030278 In cycle 3: lambdaN = -0.00390103 step = 0.00055359 In cycle 4: lambdaN = -0.00456788 step = 0.00066685 In cycle 5: lambdaN = -0.00484835 step = 0.00028047 In cycle 6: lambdaN = -0.00486798 step = 0.00001963 In cycle 7: lambdaN = -0.00486806 step = 0.00000007 In cycle 8: lambdaN = -0.00486806 step = 0.00000000 Lambda that minimizes along all other modes: -0.00486806 Calculated stepsize too large ( 0.9315 > 0.2000). Scaled with 0.2147. The final length of the internal step .... 0.2000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0114707867 Transforming coordinates: Iter 0: RMS(Cart)= 0.0321840972 RMS(Int)= 0.0114628385 Iter 5: RMS(Cart)= 0.0000000192 RMS(Int)= 0.0000000102 done Storing new coordinates .... done The predicted energy change is .... 0.048177238 Previously predicted energy change .... 0.181432793 Actually observed energy change .... -0.000587876 Ratio of predicted to observed change .... 0.003240185 New trust radius .... 0.133333333 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005878758 0.0000050000 NO RMS gradient 0.0012531920 0.0001000000 NO MAX gradient 0.0086039728 0.0003000000 NO RMS step 0.0114707867 0.0020000000 NO MAX step 0.0644141193 0.0040000000 NO ........................................................ Max(Bonds) 0.0341 Max(Angles) 2.20 Max(Dihed) 3.69 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3310 -0.000363 0.0001 1.3311 2. B(C 2,C 1) 1.5222 0.000115 -0.0004 1.5217 3. B(C 3,C 2) 1.5386 -0.000156 0.0004 1.5390 4. B(C 4,C 2) 1.5418 -0.000233 -0.0006 1.5412 5. B(C 5,C 4) 1.5311 0.000532 -0.0004 1.5308 6. B(C 6,C 5) 1.5406 0.001206 -0.0005 1.5401 7. B(C 7,C 6) 1.5770 0.002316 0.0004 1.5774 8. B(C 8,C 6) 1.4948 -0.004926 -0.0019 1.4929 9. B(C 9,C 8) 1.4909 -0.006473 -0.0001 1.4908 10. B(C 10,C 9) 1.5188 -0.001182 0.0005 1.5193 11. B(C 11,C 10) 1.5242 0.003823 -0.0012 1.5230 12. B(C 12,C 11) 1.5347 -0.002965 0.0011 1.5358 13. B(C 13,C 12) 1.5346 -0.001943 0.0006 1.5352 14. B(C 14,C 12) 1.5301 -0.001453 0.0005 1.5305 15. B(C 15,C 8) 1.4298 -0.000887 0.0024 1.4321 16. B(C 15,C 12) 1.5619 0.004148 0.0002 1.5621 17. B(C 16,C 15) 1.5473 0.008604 -0.0020 1.5453 18. B(C 17,C 16) 1.5200 -0.002608 0.0008 1.5208 19. B(C 18,C 17) 1.5231 0.000728 -0.0001 1.5230 20. B(C 18,C 6) 1.5456 0.000888 0.0004 1.5460 21. B(C 19,C 18) 1.5274 -0.000480 0.0001 1.5275 22. B(C 19,C 2) 1.5391 -0.000923 0.0003 1.5394 23. B(H 20,C 0) 1.0939 0.000040 -0.0001 1.0938 24. B(H 21,C 0) 1.0911 0.000013 -0.0000 1.0911 25. B(H 22,C 1) 1.0964 0.000092 0.0000 1.0964 26. B(H 23,C 3) 1.0995 0.000012 0.0001 1.0996 27. B(H 24,C 3) 1.1009 0.000082 0.0000 1.1009 28. B(H 25,C 3) 1.0990 0.000051 0.0000 1.0990 29. B(H 26,C 4) 1.0998 -0.000005 -0.0001 1.0997 30. B(H 27,C 4) 1.1018 0.000066 0.0001 1.1018 31. B(H 28,C 5) 1.0995 0.000073 -0.0000 1.0995 32. B(H 29,C 5) 1.1029 -0.000216 0.0000 1.1029 33. B(H 30,C 7) 1.0979 0.000128 -0.0001 1.0979 34. B(H 31,C 7) 1.0986 -0.000360 0.0003 1.0989 35. B(H 32,C 7) 1.0970 -0.000123 0.0001 1.0972 36. B(H 33,C 9) 1.1068 0.001065 -0.0001 1.1067 37. B(H 34,C 9) 1.1020 0.001002 0.0000 1.1021 38. B(H 35,C 10) 1.1036 -0.000206 0.0000 1.1036 39. B(H 36,C 10) 1.0971 0.000017 0.0000 1.0971 40. B(H 37,C 11) 1.1039 0.000367 -0.0000 1.1038 41. B(H 38,C 11) 1.0991 -0.000047 0.0000 1.0991 42. B(H 39,C 13) 1.0973 0.000121 -0.0001 1.0972 43. B(H 40,C 13) 1.1013 -0.000037 0.0000 1.1013 44. B(H 41,C 13) 1.0993 0.000046 0.0000 1.0993 45. B(H 42,C 14) 1.1004 0.000262 -0.0001 1.1003 46. B(H 43,C 14) 1.1011 0.000222 -0.0000 1.1011 47. B(H 44,C 14) 1.0990 0.000182 -0.0000 1.0990 48. B(H 45,C 15) 1.1871 -0.003248 -0.0072 1.1800 49. B(H 45,C 8) 1.4663 -0.008205 0.0341 1.5004 0.38 50. B(H 46,C 16) 1.0989 -0.001180 0.0003 1.0992 51. B(H 47,C 16) 1.0938 -0.000320 0.0001 1.0940 52. B(H 48,C 17) 1.1019 0.000114 0.0000 1.1019 53. B(H 49,C 17) 1.0988 -0.000071 0.0000 1.0988 54. B(H 50,C 18) 1.1060 -0.000284 -0.0000 1.1060 55. B(H 51,C 19) 1.1031 -0.000093 0.0001 1.1033 56. B(H 52,C 19) 1.1021 -0.000111 0.0000 1.1021 57. A(H 20,C 0,H 21) 116.72 0.000080 -0.02 116.70 58. A(C 1,C 0,H 21) 121.05 -0.000085 -0.02 121.03 59. A(C 1,C 0,H 20) 122.23 0.000005 0.03 122.26 60. A(C 2,C 1,H 22) 115.99 -0.000141 -0.10 115.89 61. A(C 0,C 1,C 2) 125.37 0.000224 0.09 125.46 62. A(C 0,C 1,H 22) 118.62 -0.000081 0.01 118.63 63. A(C 4,C 2,C 19) 108.88 0.000103 -0.06 108.83 64. A(C 3,C 2,C 4) 110.48 -0.000233 0.04 110.52 65. A(C 1,C 2,C 4) 110.42 0.000356 0.23 110.65 66. A(C 1,C 2,C 3) 108.42 0.000081 -0.22 108.19 67. A(C 3,C 2,C 19) 110.53 0.000105 0.06 110.59 68. A(C 1,C 2,C 19) 108.07 -0.000413 -0.05 108.02 69. A(H 24,C 3,H 25) 108.01 0.000150 0.08 108.09 70. A(H 23,C 3,H 25) 107.57 -0.000051 -0.01 107.56 71. A(H 23,C 3,H 24) 107.80 -0.000009 -0.04 107.76 72. A(C 2,C 3,H 23) 110.35 -0.000094 0.01 110.36 73. A(C 2,C 3,H 25) 110.05 -0.000088 -0.09 109.96 74. A(C 2,C 3,H 24) 112.89 0.000092 0.04 112.93 75. A(C 5,C 4,H 26) 108.47 0.000234 -0.10 108.38 76. A(C 2,C 4,H 27) 109.16 0.000220 -0.07 109.09 77. A(C 2,C 4,C 5) 113.67 -0.000019 -0.04 113.63 78. A(C 2,C 4,H 26) 109.65 -0.000180 0.13 109.77 79. A(C 5,C 4,H 27) 109.69 -0.000041 0.02 109.71 80. A(H 26,C 4,H 27) 105.91 -0.000233 0.07 105.98 81. A(C 6,C 5,H 28) 110.52 -0.000129 0.01 110.53 82. A(C 4,C 5,C 6) 111.64 0.000084 -0.01 111.62 83. A(C 4,C 5,H 28) 108.59 -0.000295 0.04 108.63 84. A(C 4,C 5,H 29) 109.92 0.000168 0.00 109.92 85. A(C 6,C 5,H 29) 108.89 0.000032 -0.02 108.87 86. A(H 28,C 5,H 29) 107.19 0.000144 -0.03 107.16 87. A(C 5,C 6,C 18) 109.16 -0.000991 0.13 109.29 88. A(C 7,C 6,C 18) 112.01 0.000772 -0.07 111.94 89. A(C 8,C 6,C 18) 112.73 0.001101 0.00 112.73 90. A(C 7,C 6,C 8) 97.45 -0.003213 -0.14 97.31 91. A(C 5,C 6,C 8) 115.56 0.001666 0.01 115.57 92. A(C 5,C 6,C 7) 109.49 0.000580 0.03 109.51 93. A(H 30,C 7,H 32) 108.40 0.000962 0.05 108.46 94. A(C 6,C 7,H 32) 108.06 -0.001938 -0.01 108.06 95. A(H 30,C 7,H 31) 108.52 -0.000452 0.01 108.53 96. A(C 6,C 7,H 31) 113.69 0.001062 0.09 113.79 97. A(C 6,C 7,H 30) 110.52 0.000148 -0.08 110.44 98. A(H 31,C 7,H 32) 107.47 0.000239 -0.07 107.40 99. A(C 6,C 8,C 15) 121.73 0.000234 0.07 121.80 100. A(C 15,C 8,H 45) 48.38 0.000266 -1.12 47.26 101. A(C 9,C 8,H 45) 97.95 -0.002025 -0.11 97.84 102. A(C 6,C 8,H 45) 120.03 0.001266 0.63 120.67 103. A(C 6,C 8,C 9) 118.70 0.000265 -0.00 118.70 104. A(C 9,C 8,C 15) 119.50 -0.000532 -0.16 119.34 105. A(C 8,C 9,C 10) 114.50 0.002084 -0.01 114.49 106. A(C 10,C 9,H 34) 112.59 0.001328 -0.03 112.56 107. A(H 33,C 9,H 34) 105.12 -0.000213 -0.16 104.96 108. A(C 8,C 9,H 34) 107.20 -0.001597 0.01 107.21 109. A(C 10,C 9,H 33) 110.77 -0.000536 0.15 110.91 110. A(C 8,C 9,H 33) 106.03 -0.001417 0.03 106.07 111. A(C 9,C 10,C 11) 108.85 -0.000895 0.02 108.87 112. A(C 11,C 10,H 36) 111.77 0.001139 -0.04 111.73 113. A(H 35,C 10,H 36) 105.79 -0.000772 0.09 105.88 114. A(C 9,C 10,H 36) 109.58 0.000065 -0.02 109.56 115. A(C 11,C 10,H 35) 111.48 0.001366 -0.15 111.33 116. A(C 9,C 10,H 35) 109.32 -0.000933 0.11 109.42 117. A(C 10,C 11,C 12) 112.92 0.000349 -0.07 112.85 118. A(H 37,C 11,H 38) 106.79 0.000215 -0.05 106.73 119. A(C 12,C 11,H 38) 108.72 0.000081 -0.00 108.72 120. A(C 10,C 11,H 38) 111.07 -0.000409 0.08 111.15 121. A(C 12,C 11,H 37) 108.65 -0.000775 0.10 108.75 122. A(C 10,C 11,H 37) 108.49 0.000521 -0.05 108.44 123. A(C 11,C 12,C 14) 110.99 0.000187 -0.06 110.93 124. A(C 11,C 12,C 13) 107.54 0.000723 -0.01 107.53 125. A(C 14,C 12,C 15) 109.76 0.001122 -0.20 109.56 126. A(C 13,C 12,C 15) 108.59 0.000977 0.13 108.72 127. A(C 11,C 12,C 15) 110.39 -0.001933 0.10 110.49 128. A(C 13,C 12,C 14) 109.51 -0.001075 0.04 109.55 129. A(H 39,C 13,H 41) 106.76 -0.001255 0.05 106.82 130. A(H 40,C 13,H 41) 107.68 0.000223 -0.04 107.64 131. A(C 12,C 13,H 41) 108.91 0.001872 -0.10 108.80 132. A(H 39,C 13,H 40) 108.68 0.000137 0.02 108.70 133. A(C 12,C 13,H 40) 111.37 -0.001109 0.07 111.44 134. A(C 12,C 13,H 39) 113.20 0.000136 -0.01 113.20 135. A(H 43,C 14,H 44) 107.74 -0.000368 0.02 107.77 136. A(H 42,C 14,H 44) 107.43 -0.000516 0.05 107.48 137. A(C 12,C 14,H 44) 110.09 0.001173 -0.04 110.05 138. A(H 42,C 14,H 43) 108.09 0.000019 0.01 108.10 139. A(C 12,C 14,H 43) 111.98 0.000386 -0.08 111.90 140. A(C 12,C 14,H 42) 111.33 -0.000739 0.04 111.36 141. A(C 16,C 15,H 45) 108.31 0.002959 -0.20 108.11 142. A(C 12,C 15,C 16) 115.91 -0.001490 0.03 115.95 143. A(C 12,C 15,H 45) 108.67 0.000844 -0.47 108.20 144. A(C 8,C 15,H 45) 67.42 -0.003071 2.20 69.62 145. A(C 8,C 15,C 16) 120.70 0.000537 -0.14 120.56 146. A(C 8,C 15,C 12) 121.23 0.000808 -0.34 120.89 147. A(H 46,C 16,H 47) 106.23 0.000569 -0.11 106.13 148. A(C 15,C 16,C 17) 113.34 -0.002862 0.18 113.52 149. A(C 17,C 16,H 47) 110.30 -0.001585 0.03 110.33 150. A(C 15,C 16,H 47) 108.50 0.001697 0.13 108.63 151. A(C 17,C 16,H 46) 108.94 -0.000831 0.03 108.97 152. A(C 15,C 16,H 46) 109.28 0.003282 -0.28 109.00 153. A(C 16,C 17,C 18) 110.44 0.000849 0.00 110.44 154. A(C 18,C 17,H 49) 109.85 -0.000458 0.02 109.88 155. A(C 16,C 17,H 49) 109.75 0.000107 -0.07 109.68 156. A(C 18,C 17,H 48) 110.26 -0.000182 -0.05 110.21 157. A(H 48,C 17,H 49) 106.05 0.000200 0.01 106.06 158. A(C 16,C 17,H 48) 110.40 -0.000551 0.07 110.48 159. A(C 6,C 18,C 17) 111.17 0.000559 -0.07 111.10 160. A(C 19,C 18,H 50) 107.46 0.000107 -0.00 107.46 161. A(C 17,C 18,H 50) 107.68 0.000533 -0.02 107.67 162. A(C 6,C 18,H 50) 105.73 -0.000266 0.01 105.75 163. A(C 17,C 18,C 19) 112.34 -0.001221 0.10 112.43 164. A(C 6,C 18,C 19) 112.07 0.000346 -0.02 112.05 165. A(H 51,C 19,H 52) 105.49 -0.000069 0.01 105.50 166. A(C 18,C 19,H 52) 108.11 -0.000382 0.01 108.11 167. A(C 2,C 19,H 52) 109.09 0.000046 0.01 109.10 168. A(C 18,C 19,H 51) 109.69 -0.000201 0.05 109.74 169. A(C 2,C 19,H 51) 109.45 0.000110 -0.07 109.38 170. A(C 2,C 19,C 18) 114.61 0.000449 -0.01 114.61 171. A(C 8,H 45,C 15) 64.20 0.002805 -1.08 63.13 172. D(H 22,C 1,C 0,H 20) -179.44 0.000028 0.03 -179.41 173. D(C 2,C 1,C 0,H 21) 178.55 0.000020 -0.45 178.10 174. D(H 22,C 1,C 0,H 21) 0.25 -0.000057 0.05 0.30 175. D(C 2,C 1,C 0,H 20) -1.14 0.000105 -0.47 -1.61 176. D(C 3,C 2,C 1,C 0) -73.54 0.000623 -3.69 -77.23 177. D(C 4,C 2,C 1,H 22) -134.04 0.000682 -3.69 -137.73 178. D(C 19,C 2,C 1,C 0) 166.62 0.000687 -3.69 162.93 179. D(C 4,C 2,C 1,C 0) 47.62 0.000606 -3.69 43.93 180. D(C 3,C 2,C 1,H 22) 104.80 0.000699 -3.69 101.11 181. D(H 24,C 3,C 2,C 19) -59.29 -0.000147 0.23 -59.06 182. D(H 24,C 3,C 2,C 4) 61.30 -0.000103 0.22 61.52 183. D(H 23,C 3,C 2,C 4) -178.01 -0.000119 0.21 -177.80 184. D(H 23,C 3,C 2,C 1) -56.88 0.000228 0.38 -56.50 185. D(H 24,C 3,C 2,C 1) -177.57 0.000244 0.39 -177.18 186. D(H 23,C 3,C 2,C 19) 61.41 -0.000164 0.22 61.62 187. D(H 26,C 4,C 2,C 19) 173.70 -0.000060 0.21 173.91 188. D(C 5,C 4,C 2,C 1) 170.61 -0.000447 0.31 170.92 189. D(H 26,C 4,C 2,C 3) 52.13 -0.000110 0.15 52.28 190. D(H 26,C 4,C 2,C 1) -67.80 -0.000290 0.25 -67.55 191. D(C 5,C 4,C 2,C 19) 52.11 -0.000217 0.27 52.38 192. D(C 5,C 4,C 2,C 3) -69.46 -0.000267 0.21 -69.25 193. D(H 28,C 5,C 4,H 27) -56.46 0.000244 -0.23 -56.68 194. D(H 28,C 5,C 4,H 26) 58.79 0.000075 -0.19 58.61 195. D(C 6,C 5,C 4,H 27) 65.63 -0.000064 -0.19 65.44 196. D(H 28,C 5,C 4,C 2) -178.97 0.000002 -0.12 -179.09 197. D(C 6,C 5,C 4,H 26) -179.12 -0.000233 -0.15 -179.27 198. D(C 6,C 5,C 4,C 2) -56.88 -0.000306 -0.09 -56.97 199. D(C 8,C 6,C 5,C 4) -175.72 0.002042 -0.01 -175.73 200. D(C 7,C 6,C 5,H 29) 171.52 -0.000945 -0.15 171.37 201. D(C 7,C 6,C 5,C 4) -66.95 -0.000658 -0.16 -67.11 202. D(C 7,C 6,C 5,H 28) 54.02 -0.001064 -0.11 53.91 203. D(C 8,C 6,C 5,H 29) 62.74 0.001755 0.01 62.75 204. D(C 8,C 6,C 5,H 28) -54.75 0.001635 0.04 -54.70 205. D(H 31,C 7,C 6,C 8) -41.10 0.000132 1.26 -39.85 206. D(H 31,C 7,C 6,C 5) -161.63 -0.000376 1.30 -160.33 207. D(H 30,C 7,C 6,C 18) -160.53 0.000255 1.18 -159.35 208. D(H 30,C 7,C 6,C 8) 81.22 0.000419 1.28 82.50 209. D(H 31,C 7,C 6,C 18) 77.14 -0.000031 1.16 78.30 210. D(H 30,C 7,C 6,C 5) -39.30 -0.000090 1.32 -37.98 211. D(C 15,C 8,C 6,C 7) 97.29 0.000766 0.10 97.39 212. D(C 15,C 8,C 6,C 5) -146.90 0.000163 0.05 -146.85 213. D(C 9,C 8,C 6,C 18) 156.51 0.000500 -0.41 156.11 214. D(C 9,C 8,C 6,C 7) -85.80 0.000048 -0.56 -86.36 215. D(C 9,C 8,C 6,C 5) 30.02 -0.000555 -0.62 29.40 216. D(C 15,C 8,C 6,C 18) -20.40 0.001218 0.26 -20.14 217. D(H 33,C 9,C 8,H 45) -165.92 0.000609 0.11 -165.81 218. D(H 33,C 9,C 8,C 15) -119.67 -0.000202 -1.28 -120.95 219. D(H 33,C 9,C 8,C 6) 63.34 0.000477 -0.64 62.70 220. D(C 10,C 9,C 8,H 45) -43.49 0.000220 0.31 -43.17 221. D(C 10,C 9,C 8,C 15) 2.76 -0.000592 -1.07 1.69 222. D(C 10,C 9,C 8,C 6) -174.22 0.000087 -0.43 -174.66 223. D(H 35,C 10,C 9,H 33) -164.43 0.000368 0.17 -164.26 224. D(H 35,C 10,C 9,C 8) 75.74 0.001156 0.03 75.77 225. D(C 11,C 10,C 9,H 34) -169.04 0.000058 0.16 -168.87 226. D(C 11,C 10,C 9,H 33) 73.59 -0.000170 0.28 73.87 227. D(C 11,C 10,C 9,C 8) -46.24 0.000617 0.14 -46.10 228. D(H 35,C 10,C 9,H 34) -47.05 0.000597 0.05 -47.00 229. D(H 37,C 11,C 10,H 35) -175.92 0.001062 -0.08 -176.00 230. D(H 37,C 11,C 10,C 9) -55.26 0.000170 -0.03 -55.29 231. D(H 37,C 11,C 10,H 36) 65.91 0.000378 -0.06 65.85 232. D(C 12,C 11,C 10,H 36) -173.59 -0.000017 -0.02 -173.61 233. D(C 12,C 11,C 10,H 35) -55.43 0.000667 -0.04 -55.46 234. D(C 12,C 11,C 10,C 9) 65.23 -0.000225 0.01 65.24 235. D(C 14,C 12,C 11,H 38) -39.48 0.000696 0.30 -39.18 236. D(C 14,C 12,C 11,H 37) -155.35 0.000816 0.32 -155.03 237. D(C 14,C 12,C 11,C 10) 84.25 0.000469 0.36 84.61 238. D(C 13,C 12,C 11,H 38) 80.28 -0.000055 0.31 80.60 239. D(C 13,C 12,C 11,H 37) -35.58 0.000064 0.32 -35.26 240. D(C 13,C 12,C 11,C 10) -155.98 -0.000282 0.37 -155.62 241. D(H 40,C 13,C 12,C 15) -49.32 0.000983 -0.12 -49.44 242. D(H 40,C 13,C 12,C 14) -169.16 -0.000332 0.02 -169.15 243. D(H 40,C 13,C 12,C 11) 70.14 -0.000371 0.07 70.21 244. D(H 39,C 13,C 12,C 15) 73.49 0.000419 -0.05 73.45 245. D(H 39,C 13,C 12,C 14) -46.35 -0.000896 0.09 -46.26 246. D(H 39,C 13,C 12,C 11) -167.05 -0.000935 0.14 -166.91 247. D(H 43,C 14,C 12,C 15) 67.48 -0.001009 0.28 67.76 248. D(H 43,C 14,C 12,C 13) -173.40 0.000212 0.35 -173.05 249. D(H 43,C 14,C 12,C 11) -54.82 0.000542 0.33 -54.49 250. D(H 42,C 14,C 12,C 15) -53.66 -0.000780 0.30 -53.36 251. D(H 42,C 14,C 12,C 13) 65.47 0.000441 0.37 65.83 252. D(H 42,C 14,C 12,C 11) -175.95 0.000770 0.34 -175.61 253. D(C 16,C 15,C 12,C 14) 66.62 0.000288 0.38 66.99 254. D(C 16,C 15,C 12,C 13) -53.07 0.000340 0.36 -52.71 255. D(C 8,C 15,C 12,C 14) -129.97 -0.000186 -1.29 -131.27 256. D(C 8,C 15,C 12,C 13) 110.34 -0.000134 -1.31 109.03 257. D(C 8,C 15,C 12,C 11) -7.32 -0.000482 -1.43 -8.75 258. D(C 16,C 15,C 8,H 45) -98.56 -0.001749 -0.99 -99.55 259. D(C 16,C 15,C 8,C 9) -171.69 0.000659 0.01 -171.68 260. D(C 16,C 15,C 8,C 6) 5.20 -0.000041 -0.66 4.54 261. D(C 16,C 15,C 12,C 11) -170.73 -0.000008 0.23 -170.50 262. D(C 12,C 15,C 8,H 45) 98.82 -0.000924 0.75 99.57 263. D(C 12,C 15,C 8,C 9) 25.69 0.001483 1.75 27.43 0.26 264. D(C 12,C 15,C 8,C 6) -157.42 0.000783 1.08 -156.35 265. D(H 46,C 16,C 15,H 45) 29.47 0.000539 -1.82 27.65 266. D(H 46,C 16,C 15,C 12) -92.93 -0.001851 -1.06 -93.99 267. D(H 46,C 16,C 15,C 8) 103.57 -0.001431 0.63 104.20 268. D(C 17,C 16,C 15,H 45) -92.24 0.001171 -1.77 -94.01 269. D(C 17,C 16,C 15,C 12) 145.37 -0.001219 -1.01 144.36 270. D(C 17,C 16,C 15,C 8) -18.14 -0.000799 0.68 -17.46 271. D(H 48,C 17,C 16,H 47) 45.84 -0.000585 0.01 45.85 272. D(H 48,C 17,C 16,H 46) 162.07 -0.001277 -0.08 161.99 273. D(H 48,C 17,C 16,C 15) -76.04 0.000398 -0.31 -76.34 274. D(C 18,C 17,C 16,H 47) 168.04 -0.000615 0.01 168.04 275. D(C 18,C 17,C 16,H 46) -75.73 -0.001307 -0.09 -75.82 276. D(C 18,C 17,C 16,C 15) 46.16 0.000369 -0.31 45.85 277. D(C 19,C 18,C 17,H 49) 49.51 -0.000674 0.11 49.63 278. D(C 19,C 18,C 17,H 48) -67.01 -0.000538 0.11 -66.89 279. D(C 19,C 18,C 17,C 16) 170.71 -0.000291 0.05 170.76 280. D(C 6,C 18,C 17,H 49) 176.00 -0.000725 0.10 176.11 281. D(C 6,C 18,C 17,H 48) 59.48 -0.000589 0.10 59.59 282. D(C 6,C 18,C 17,C 16) -62.80 -0.000342 0.04 -62.76 283. D(C 19,C 18,C 6,C 8) 175.55 -0.002229 0.11 175.66 284. D(C 19,C 18,C 6,C 7) 66.82 0.000631 0.32 67.14 285. D(C 19,C 18,C 6,C 5) -54.60 0.000073 0.25 -54.36 286. D(C 17,C 18,C 6,C 8) 48.91 -0.001315 0.05 48.96 287. D(C 17,C 18,C 6,C 7) -59.82 0.001544 0.27 -59.55 288. D(C 17,C 18,C 6,C 5) 178.76 0.000987 0.19 178.95 289. D(C 2,C 19,C 18,H 50) -61.53 0.000246 -0.11 -61.63 290. D(C 2,C 19,C 18,C 17) -179.79 0.000231 -0.14 -179.93 291. D(C 2,C 19,C 18,C 6) 54.21 0.000177 -0.11 54.10 292. D(H 51,C 19,C 2,C 4) 72.71 0.000367 -0.19 72.53 293. D(H 51,C 19,C 2,C 3) -165.76 0.000211 -0.13 -165.89 294. D(H 51,C 19,C 2,C 1) -47.26 0.000121 -0.40 -47.66 295. D(C 18,C 19,C 2,C 4) -50.98 0.000218 -0.20 -51.18 296. D(C 18,C 19,C 2,C 3) 70.55 0.000062 -0.14 70.41 297. D(H 51,C 19,C 18,C 6) -69.35 -0.000139 -0.05 -69.41 298. D(C 18,C 19,C 2,C 1) -170.95 -0.000028 -0.41 -171.36 299. D(H 51,C 19,C 18,H 50) 174.91 -0.000071 -0.06 174.86 300. D(H 51,C 19,C 18,C 17) 56.65 -0.000086 -0.09 56.56 301. D(C 8,H 45,C 15,C 16) 116.41 -0.000800 0.25 116.66 302. D(C 8,H 45,C 15,C 12) -116.88 -0.000120 -0.17 -117.05 303. D(C 15,H 45,C 8,C 9) 122.76 0.001106 0.38 123.14 304. D(C 15,H 45,C 8,C 6) -107.39 0.000540 0.69 -106.70 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 7.509 %) Internal coordinates : 0.000 s ( 0.167 %) B/P matrices and projection : 0.012 s (43.039 %) Hessian update/contruction : 0.002 s ( 7.313 %) Making the step : 0.008 s (27.987 %) Converting the step to Cartesian: 0.001 s ( 2.902 %) Storing new data : 0.000 s ( 0.163 %) Checking convergence : 0.000 s ( 0.156 %) Final printing : 0.003 s (10.749 %) Total time : 0.027 s Time for energy+gradient : 71.869 s Time for complete geometry iter : 72.092 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.584857 -0.137034 -1.507369 C 4.465671 -0.857097 -1.479820 C 3.309855 -0.655500 -0.510749 C 3.712075 -1.254971 0.848467 C 2.979108 0.842596 -0.363448 C 1.691986 1.112824 0.419866 C 0.480932 0.406802 -0.217770 C 0.171574 1.056301 -1.621572 C -0.839413 0.691295 0.418321 C -1.044599 2.009658 1.083341 C -2.372776 2.149400 1.807711 C -3.484002 1.635695 0.901756 C -3.375000 0.129963 0.619622 C -4.095745 -0.145179 -0.707669 C -4.030916 -0.684634 1.737101 C -1.877991 -0.291968 0.474281 C -1.627825 -1.729372 -0.035058 C -0.409389 -1.850255 -0.937014 C 0.774710 -1.106495 -0.333623 C 2.078187 -1.382001 -1.080823 H 5.757062 0.700634 -0.825485 H 6.381865 -0.363158 -2.217348 H 4.358668 -1.689016 -2.185904 H 3.985313 -2.313877 0.733811 H 2.908384 -1.194921 1.598483 H 4.590164 -0.727146 1.246236 H 3.807864 1.358379 0.142935 H 2.906669 1.295823 -1.365146 H 1.527289 2.199095 0.461015 H 1.803656 0.760970 1.459160 H 0.327980 2.142341 -1.584419 H -0.847187 0.862364 -1.984874 H 0.867930 0.629936 -2.354409 H -0.946348 2.772680 0.287779 H -0.181100 2.177943 1.747116 H -2.334835 1.585662 2.755675 H -2.529650 3.198326 2.088379 H -3.433045 2.180816 -0.056714 H -4.474000 1.843388 1.331675 H -4.274974 -1.212350 -0.889005 H -3.537979 0.269294 -1.562086 H -5.080359 0.343204 -0.684060 H -3.889238 -1.764649 1.581969 H -3.624899 -0.425076 2.727150 H -5.112900 -0.493173 1.757668 H -1.359071 -0.179183 1.526784 H -1.501052 -2.398000 0.828131 H -2.523939 -2.075401 -0.558510 H -0.633417 -1.458063 -1.942129 H -0.154195 -2.910164 -1.074339 H 0.904361 -1.467357 0.703811 H 1.959410 -1.120550 -2.146072 H 2.260274 -2.468797 -1.062828 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.553850 -0.258957 -2.848514 1 C 6.0000 0 12.011 8.438895 -1.619678 -2.796454 2 C 6.0000 0 12.011 6.254720 -1.238715 -0.965176 3 C 6.0000 0 12.011 7.014804 -2.371552 1.603371 4 C 6.0000 0 12.011 5.629698 1.592275 -0.686817 5 C 6.0000 0 12.011 3.197390 2.102933 0.793431 6 C 6.0000 0 12.011 0.908829 0.768745 -0.411525 7 C 6.0000 0 12.011 0.324228 1.996120 -3.064327 8 C 6.0000 0 12.011 -1.586261 1.306358 0.790512 9 C 6.0000 0 12.011 -1.974006 3.797704 2.047218 10 C 6.0000 0 12.011 -4.483897 4.061776 3.416080 11 C 6.0000 0 12.011 -6.583810 3.091015 1.704071 12 C 6.0000 0 12.011 -6.377826 0.245595 1.170916 13 C 6.0000 0 12.011 -7.739837 -0.274349 -1.337301 14 C 6.0000 0 12.011 -7.617328 -1.293770 3.282645 15 C 6.0000 0 12.011 -3.548889 -0.551739 0.896262 16 C 6.0000 0 12.011 -3.076144 -3.268039 -0.066250 17 C 6.0000 0 12.011 -0.773634 -3.496476 -1.770699 18 C 6.0000 0 12.011 1.463991 -2.090972 -0.630457 19 C 6.0000 0 12.011 3.927204 -2.611604 -2.042459 20 H 1.0000 0 1.008 10.879270 1.324007 -1.559940 21 H 1.0000 0 1.008 12.059978 -0.686269 -4.190180 22 H 1.0000 0 1.008 8.236690 -3.191778 -4.130761 23 H 1.0000 0 1.008 7.531151 -4.372594 1.386702 24 H 1.0000 0 1.008 5.496049 -2.258073 3.020695 25 H 1.0000 0 1.008 8.674153 -1.374106 2.355045 26 H 1.0000 0 1.008 7.195819 2.566964 0.270108 27 H 1.0000 0 1.008 5.492808 2.448750 -2.579753 28 H 1.0000 0 1.008 2.886159 4.155687 0.871192 29 H 1.0000 0 1.008 3.408417 1.438024 2.757412 30 H 1.0000 0 1.008 0.619793 4.048438 -2.994117 31 H 1.0000 0 1.008 -1.600952 1.629631 -3.750868 32 H 1.0000 0 1.008 1.640150 1.190407 -4.449188 33 H 1.0000 0 1.008 -1.788338 5.239607 0.543824 34 H 1.0000 0 1.008 -0.342230 4.115716 3.301570 35 H 1.0000 0 1.008 -4.412198 2.996467 5.207471 36 H 1.0000 0 1.008 -4.780345 6.043959 3.946465 37 H 1.0000 0 1.008 -6.487515 4.121144 -0.107174 38 H 1.0000 0 1.008 -8.454635 3.483498 2.516500 39 H 1.0000 0 1.008 -8.078529 -2.291010 -1.679975 40 H 1.0000 0 1.008 -6.685811 0.508892 -2.951914 41 H 1.0000 0 1.008 -9.600487 0.648561 -1.292686 42 H 1.0000 0 1.008 -7.349595 -3.334703 2.989488 43 H 1.0000 0 1.008 -6.850066 -0.803276 5.153566 44 H 1.0000 0 1.008 -9.661981 -0.931962 3.321510 45 H 1.0000 0 1.008 -2.568272 -0.338607 2.885203 46 H 1.0000 0 1.008 -2.836578 -4.531562 1.564941 47 H 1.0000 0 1.008 -4.769553 -3.921939 -1.055431 48 H 1.0000 0 1.008 -1.196985 -2.755340 -3.670092 49 H 1.0000 0 1.008 -0.291386 -5.499413 -2.030207 50 H 1.0000 0 1.008 1.708995 -2.772903 1.330011 51 H 1.0000 0 1.008 3.702748 -2.117533 -4.055488 52 H 1.0000 0 1.008 4.271299 -4.665350 -2.008454 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331099757718 0.00000000 0.00000000 C 2 1 0 1.521725449192 125.46017848 0.00000000 C 3 2 1 1.539031017062 108.19873304 282.83863391 C 3 2 1 1.541227510947 110.64846919 44.03254526 C 5 3 2 1.530780212899 113.63678870 170.92061317 C 6 5 3 1.540031704152 111.61786343 303.02326844 C 7 6 5 1.577406843885 109.50750607 292.88868536 C 7 6 5 1.492936458291 115.57564380 184.27206162 C 9 7 6 1.490783072153 118.70547573 29.40453755 C 10 9 7 1.519307487216 114.47804860 185.34905813 C 11 10 9 1.522981343952 108.85724783 313.89432638 C 12 11 10 1.535808611944 112.84185450 65.23888937 C 13 12 11 1.535212783083 107.53056568 204.38825703 C 13 12 11 1.530539928828 110.93224047 84.61413035 C 9 7 6 1.431286191566 121.83585852 213.14158223 C 16 9 7 1.545360823041 120.57295395 4.56147266 C 17 16 9 1.520763749885 113.52285308 342.51410990 C 18 17 16 1.522942085605 110.43444219 45.86381191 C 19 18 17 1.527501691026 112.43196356 170.75953069 H 1 2 3 1.093758904323 122.26055697 358.52183671 H 1 2 3 1.091065484025 121.03397199 178.23367281 H 2 1 3 1.096400669420 118.63245844 181.93354621 H 4 3 2 1.099584564809 110.36229935 303.48684857 H 4 3 2 1.100930455779 112.93144914 182.80800267 H 4 3 2 1.099027564502 109.96094813 61.98808645 H 5 3 2 1.099677998337 109.76634240 292.44991939 H 5 3 2 1.101844683594 109.08949887 48.16310533 H 6 5 3 1.099455099831 108.63384327 180.90500623 H 6 5 3 1.102907247247 109.92210847 63.93939832 H 8 7 6 1.097873475116 110.44184415 322.01814733 H 8 7 6 1.098851423956 113.79001292 199.67196100 H 8 7 6 1.097154837439 108.05598535 80.50082725 H 10 9 7 1.106695198545 106.07075997 62.71407541 H 10 9 7 1.102064799579 107.21007803 310.97057814 H 11 10 9 1.103573282457 109.42111892 75.76480940 H 11 10 9 1.097100561064 109.56717756 191.43309785 H 12 11 10 1.103819320194 108.43731343 304.70607544 H 12 11 10 1.099119444020 111.14838897 187.68223150 H 14 13 12 1.097205275349 113.19681846 193.08804755 H 14 13 12 1.101326234185 111.43969133 70.20324734 H 14 13 12 1.099335996683 108.80185736 311.67105653 H 15 13 12 1.100259793155 111.36500013 184.39201553 H 15 13 12 1.101098189653 111.90084118 305.51138304 H 15 13 12 1.098985784894 110.05142293 65.30160354 H 16 9 7 1.178880683454 69.49903069 104.11558588 H 17 16 9 1.099195400236 109.00423836 104.16890890 H 17 16 9 1.093963994241 108.62141284 219.39055975 H 18 17 16 1.101934852742 110.47536889 283.66573728 H 18 17 16 1.098812536566 109.68643464 167.10794382 H 19 18 17 1.106029867298 107.66369175 52.59400145 H 20 19 18 1.103277149023 109.73634576 56.56543380 H 20 19 18 1.102091115692 108.11122080 301.97937081 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515413999016 0.00000000 0.00000000 C 2 1 0 2.875644349991 125.46017848 0.00000000 C 3 2 1 2.908347133858 108.19873304 282.83863391 C 3 2 1 2.912497905756 110.64846919 44.03254526 C 5 3 2 2.892755373605 113.63678870 170.92061317 C 6 5 3 2.910238158402 111.61786343 303.02326844 C 7 6 5 2.980866936715 109.50750607 292.88868536 C 7 6 5 2.821241041517 115.57564380 184.27206162 C 9 7 6 2.817171731455 118.70547573 29.40453755 C 10 9 7 2.871075064055 114.47804860 185.34905813 C 11 10 9 2.878017647141 108.85724783 313.89432638 C 12 11 10 2.902257670693 112.84185450 65.23888937 C 13 12 11 2.901131717323 107.53056568 204.38825703 C 13 12 11 2.892301302516 110.93224047 84.61413035 C 9 7 6 2.704738921323 121.83585852 213.14158223 C 16 9 7 2.920308733639 120.57295395 4.56147266 C 17 16 9 2.873827001678 113.52285308 342.51410990 C 18 17 16 2.877943459617 110.43444219 45.86381191 C 19 18 17 2.886559865141 112.43196356 170.75953069 H 1 2 3 2.066904785708 122.26055697 358.52183671 H 1 2 3 2.061814958981 121.03397199 178.23367281 H 2 1 3 2.071896998251 118.63245844 181.93354621 H 4 3 2 2.077913688575 110.36229935 303.48684857 H 4 3 2 2.080457053915 112.93144914 182.80800267 H 4 3 2 2.076861110539 109.96094813 61.98808645 H 5 3 2 2.078090252356 109.76634240 292.44991939 H 5 3 2 2.082184694109 109.08949887 48.16310533 H 6 5 3 2.077669035223 108.63384327 180.90500623 H 6 5 3 2.084192648414 109.92210847 63.93939832 H 8 7 6 2.074680197666 110.44184415 322.01814733 H 8 7 6 2.076528253146 113.79001292 199.67196100 H 8 7 6 2.073322169266 108.05598535 80.50082725 H 10 9 7 2.091350838976 106.07075997 62.71407541 H 10 9 7 2.082600653040 107.21007803 310.97057814 H 11 10 9 2.085451272556 109.42111892 75.76480940 H 11 10 9 2.073219601783 109.56717756 191.43309785 H 12 11 10 2.085916216498 108.43731343 304.70607544 H 12 11 10 2.077034737666 111.14838897 187.68223150 H 14 13 12 2.073417483103 113.19681846 193.08804755 H 14 13 12 2.081204966713 111.43969133 70.20324734 H 14 13 12 2.077443962892 108.80185736 311.67105653 H 15 13 12 2.079189685228 111.36500013 184.39201553 H 15 13 12 2.080774025000 111.90084118 305.51138304 H 15 13 12 2.076782158522 110.05142293 65.30160354 H 16 9 7 2.227761636298 69.49903069 104.11558588 H 17 16 9 2.077178274112 109.00423836 104.16890890 H 17 16 9 2.067292349486 108.62141284 219.39055975 H 18 17 16 2.082355089105 110.47536889 283.66573728 H 18 17 16 2.076454766630 109.68643464 167.10794382 H 19 18 17 2.090093545131 107.66369175 52.59400145 H 20 19 18 2.084891661466 109.73634576 56.56543380 H 20 19 18 2.082650383286 108.11122080 301.97937081 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19176 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43595 la=0 lb=0: 6660 shell pairs la=1 lb=0: 7333 shell pairs la=1 lb=1: 2043 shell pairs la=2 lb=0: 1947 shell pairs la=2 lb=1: 1049 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1736.917707406271 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.697e-04 Time for diagonalization ... 0.023 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554502 Total number of batches ... 8688 Average number of points per batch ... 63 Average number of grid points per atom ... 10462 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57766 Total number of batches ... 482 Average number of points per batch ... 119 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124965 Total number of batches ... 1006 Average number of points per batch ... 124 Average number of grid points per atom ... 2358 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243091 Total number of batches ... 1927 Average number of points per batch ... 126 Average number of grid points per atom ... 4587 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7663561648173527 0.00e+00 8.02e-05 4.80e-03 1.76e-02 0.700 6.2 2 -780.7670079411436745 -6.52e-04 7.32e-05 4.65e-03 1.46e-02 0.700 2.4 ***Turning on AO-DIIS*** 3 -780.7675626661430215 -5.55e-04 6.73e-05 4.52e-03 1.17e-02 0.700 2.3 4 -780.7680060625648366 -4.43e-04 1.82e-04 1.24e-02 8.80e-03 0.000 2.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7692954929871121 -1.29e-03 2.12e-05 1.07e-03 1.08e-03 2.5 *** Restarting incremental Fock matrix formation *** 6 -780.7693097497312920 -1.43e-05 1.34e-05 4.88e-04 2.29e-04 6.1 7 -780.7693133182701786 -3.57e-06 8.10e-06 2.83e-04 7.41e-05 3.6 8 -780.7693137580381517 -4.40e-07 2.98e-06 2.04e-04 2.88e-05 3.4 9 -780.7693138237268613 -6.57e-08 1.16e-06 6.72e-05 1.10e-05 3.0 10 -780.7693138430618092 -1.93e-08 3.69e-07 1.23e-05 1.94e-06 2.7 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 10.886 sec) Old exchange energy : -62.124719135 Eh New exchange energy : -62.124643625 Eh Exchange energy change after final integration : 0.000075510 Eh Total energy after final integration : -780.769238333 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.76923833348553 Eh -21245.81109 eV Components: Nuclear Repulsion : 1736.91770740627089 Eh 47263.93367 eV Electronic Energy : -2517.68702124933316 Eh -68509.74682 eV One Electron Energy: -4482.85125371396316 Eh -121984.58419 eV Two Electron Energy: 1965.16423246463023 Eh 53474.83737 eV Virial components: Potential Energy : -1551.98122514240322 Eh -42231.55615 eV Kinetic Energy : 771.21198680891757 Eh 20985.74506 eV Virial Ratio : 2.01239250904815 DFT components: N(Alpha) : 76.000033632147 electrons N(Beta) : 76.000033632147 electrons N(Total) : 152.000067264294 electrons E(XC) : -58.015105978626 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.9335e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.2305e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.6950e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.0813e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9367e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.0834e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 45 sec Finished LeanSCF after 46.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 98.5 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1590, -0.0046, -0.0368) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.769238333486 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.6 sec) XC gradient ... done ( 5.1 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000197491 -0.000722670 0.000532324 2 C : -0.000007532 -0.000033972 -0.000557588 3 C : -0.000177451 -0.000478612 0.000445950 4 C : 0.000325488 0.000625161 0.000154681 5 C : -0.000260012 -0.000011636 -0.000606249 6 C : 0.000749212 0.000284731 0.000255672 7 C : -0.000151901 -0.002672134 0.006750197 8 C : -0.003451498 0.002039855 -0.001180432 9 C : -0.000603781 0.000835059 -0.000045150 10 C : -0.001121228 -0.006275904 0.002222699 11 C : 0.000432188 0.001357316 0.000375153 12 C : -0.000366294 -0.002876835 -0.002150575 13 C : -0.003813814 -0.000527806 -0.002986177 14 C : -0.000633710 0.001177996 0.002703602 15 C : -0.000759391 0.002094366 -0.001607650 16 C : 0.005606204 0.005038519 0.008320034 17 C : -0.000815134 -0.006573531 -0.000515440 18 C : -0.001543939 -0.000210127 0.000923641 19 C : 0.000361824 0.000218472 0.000285836 20 C : 0.000159252 0.000273571 0.000319478 21 H : -0.000005368 0.000053791 0.000126384 22 H : -0.000009136 -0.000054419 -0.000001122 23 H : -0.000360286 0.000570020 -0.000713132 24 H : -0.000003544 -0.000007445 -0.000017849 25 H : -0.000084805 -0.000056716 0.000060427 26 H : 0.000120171 0.000014039 -0.000088246 27 H : -0.000026194 0.000009115 -0.000018471 28 H : 0.000069002 0.000187983 0.000058523 29 H : -0.000148000 0.000041679 -0.000012886 30 H : 0.000137231 -0.000234798 -0.000280282 31 H : -0.000113292 0.000109825 0.000066756 32 H : 0.000290392 0.000441290 -0.000238089 33 H : 0.000201175 -0.000721848 0.000744915 34 H : -0.000241816 0.000313961 -0.000915803 35 H : 0.001180766 -0.000703076 -0.000059582 36 H : 0.001469839 0.000788761 0.000224009 37 H : 0.000252768 -0.000131485 0.000672330 38 H : 0.000028563 -0.000739325 -0.000760119 39 H : 0.000222680 0.000006771 0.000418381 40 H : 0.000013091 -0.000049961 -0.000327051 41 H : 0.000412033 0.000044121 0.000327799 42 H : -0.000411702 -0.000713817 -0.000684638 43 H : 0.000157355 -0.000169799 -0.000163657 44 H : -0.000098989 -0.000074555 0.000255218 45 H : -0.000208584 -0.000412664 0.000455674 46 H : 0.001306473 0.008682116 -0.009235387 47 H : 0.001211903 -0.000964281 -0.002146261 48 H : 0.000795394 0.000005163 -0.000838503 49 H : -0.000680823 -0.000030261 0.000033047 50 H : 0.000405763 0.000212404 -0.000437475 51 H : 0.000095651 0.000369349 -0.000127293 52 H : 0.000033084 -0.000411313 -0.000060265 53 H : -0.000136771 0.000063558 0.000042645 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001207247 -0.0007345125 0.0004215598 Norm of the Cartesian gradient ... 0.0231091756 RMS gradient ... 0.0018326768 MAX gradient ... 0.0092353875 ------- TIMINGS ------- Total SCF gradient time .... 23.554 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.153 sec ( 0.6%) RI-J Coulomb gradient .... 0.691 sec ( 2.9%) COSX gradient .... 17.566 sec ( 74.6%) XC gradient .... 5.142 sec ( 21.8%) Maximum memory used throughout the entire SCFGRAD-calculation: 108.6 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Dipole integrals ... NO 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... YES ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1590, -0.0046, -0.0368) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Geometrical perturbation right hand sides ----------------------- GEOMETRIC PERTURBATIONS (53 nuclei) ----------------------- MaxCore ... 3000 MB Number of batches ... 1 BATCH 0: Atoms 0 - 52 (159 perturbations) => H(core) and overlap derivative integrals ... done ( 0.4 sec) => Making and storing internal U-coefficients ... done ( 0.0 sec) => RI-J derivative integrals ... done ( 7.7 sec) => RI-J response operators ... done ( 1.7 sec) => Chain of spheres derivative integrals ... done ( 60.0 sec) => Chain of spheres response operator ... done ( 110.3 sec) => XC derivative integrals ... done ( 136.9 sec) => XC response operators ... done ( 76.3 sec) => Completing and storing right hand sides ... done ( 0.0 sec) => Total time for right hand sides = 395.2 sec geometrical perturbations done (395.2 sec) Property integrals calculated in 395.2 sec Maximum memory used throughout the entire PROPINT-calculation: 1363.6 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... 0.158999 -0.004560 -0.036832 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... YES ( 159 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 159 Total number of imaginary perturbations ... 0 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 Using XC Grid ... (5_tsopt.grid_cpscf.tmp) Recalculating density on grid ... (5_tsopt.grho_cpscf0.tmp) done Calculating the xc-kernel ... (5_tsopt.fxc_cpscf0.tmp) done ********************** * REAL PERTURBATIONS * ********************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 445 Dimension of the CPSCF-problem ... 28044 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 159 Perturbation type ... REAL ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 1.3370e-01 ( 46.4 sec 0/159 done) ITERATION 1: ||err||_max = 2.7836e-02 ( 49.8 sec 0/159 done) ITERATION 2: ||err||_max = 1.1587e-02 ( 51.1 sec 0/159 done) ITERATION 3: ||err||_max = 3.6263e-03 ( 51.0 sec 0/159 done) ITERATION 4: ||err||_max = 1.1313e-03 ( 50.9 sec 23/159 done) ITERATION 5: ||err||_max = 4.3682e-04 ( 43.9 sec 86/159 done) ITERATION 6: ||err||_max = 1.3133e-04 ( 24.9 sec 155/159 done) ITERATION 7: ||err||_max = 4.6084e-05 ( 2.7 sec 159/159 done) CP-SCF equations solved in 320.9 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1479.7 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.158999 -0.004560 -0.036832 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 ... YES IR spectrum ... YES VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO ----------- SCF HESSIAN ----------- Occupied/Occupied contributions to the Hessian: => Occupied/Occupied contributions ... done ( 0.0 sec) Perturbed density contributions to the Hessian: => Perturbed density contributions ... done ( 0.1 sec) Explicit contributions to the Hessian: => Nuclear repulsion Hessian ... done ( 0.0 sec) => HCore and overlap Hessian ... done ( 16.1 sec) => RI-J Hessian ... done ( 7.8 sec) => COSX Hessian ... done (209.7 sec) => XC-Hessian ... done ( 67.1 sec) => Explicit contributions done Dipole derivatives ... done ( 0.1 sec) Mass weighting the Hessian ... done Calculating normal modes ... done Scaling frequencies ... done ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -175.43 cm**-1 ***imaginary mode*** 7: -76.95 cm**-1 ***imaginary mode*** 8: 47.97 cm**-1 9: 67.48 cm**-1 10: 81.29 cm**-1 11: 131.89 cm**-1 12: 143.71 cm**-1 13: 188.75 cm**-1 14: 210.74 cm**-1 15: 222.46 cm**-1 16: 229.48 cm**-1 17: 237.66 cm**-1 18: 239.68 cm**-1 19: 256.74 cm**-1 20: 260.39 cm**-1 21: 273.53 cm**-1 22: 281.33 cm**-1 23: 297.35 cm**-1 24: 307.10 cm**-1 25: 321.00 cm**-1 26: 338.67 cm**-1 27: 361.33 cm**-1 28: 376.81 cm**-1 29: 384.97 cm**-1 30: 401.16 cm**-1 31: 411.41 cm**-1 32: 434.47 cm**-1 33: 460.53 cm**-1 34: 464.79 cm**-1 35: 482.63 cm**-1 36: 502.72 cm**-1 37: 520.40 cm**-1 38: 530.38 cm**-1 39: 571.14 cm**-1 40: 579.38 cm**-1 41: 632.53 cm**-1 42: 642.64 cm**-1 43: 685.06 cm**-1 44: 734.24 cm**-1 45: 745.85 cm**-1 46: 754.16 cm**-1 47: 822.37 cm**-1 48: 829.44 cm**-1 49: 834.47 cm**-1 50: 860.18 cm**-1 51: 885.66 cm**-1 52: 902.22 cm**-1 53: 910.72 cm**-1 54: 915.25 cm**-1 55: 943.01 cm**-1 56: 950.77 cm**-1 57: 952.49 cm**-1 58: 970.72 cm**-1 59: 976.90 cm**-1 60: 981.80 cm**-1 61: 988.45 cm**-1 62: 997.63 cm**-1 63: 1002.10 cm**-1 64: 1020.53 cm**-1 65: 1023.65 cm**-1 66: 1029.72 cm**-1 67: 1032.58 cm**-1 68: 1045.81 cm**-1 69: 1053.49 cm**-1 70: 1070.39 cm**-1 71: 1084.49 cm**-1 72: 1085.64 cm**-1 73: 1115.31 cm**-1 74: 1129.65 cm**-1 75: 1136.31 cm**-1 76: 1149.97 cm**-1 77: 1169.32 cm**-1 78: 1176.96 cm**-1 79: 1186.61 cm**-1 80: 1190.86 cm**-1 81: 1210.99 cm**-1 82: 1217.14 cm**-1 83: 1240.18 cm**-1 84: 1242.55 cm**-1 85: 1251.03 cm**-1 86: 1256.12 cm**-1 87: 1277.41 cm**-1 88: 1278.27 cm**-1 89: 1298.56 cm**-1 90: 1304.15 cm**-1 91: 1311.24 cm**-1 92: 1320.76 cm**-1 93: 1329.55 cm**-1 94: 1354.91 cm**-1 95: 1360.24 cm**-1 96: 1364.36 cm**-1 97: 1367.72 cm**-1 98: 1371.01 cm**-1 99: 1382.41 cm**-1 100: 1383.03 cm**-1 101: 1388.42 cm**-1 102: 1393.56 cm**-1 103: 1395.93 cm**-1 104: 1402.99 cm**-1 105: 1413.26 cm**-1 106: 1415.24 cm**-1 107: 1427.65 cm**-1 108: 1429.57 cm**-1 109: 1445.83 cm**-1 110: 1448.90 cm**-1 111: 1451.41 cm**-1 112: 1453.83 cm**-1 113: 1459.73 cm**-1 114: 1464.24 cm**-1 115: 1467.26 cm**-1 116: 1470.77 cm**-1 117: 1472.70 cm**-1 118: 1476.39 cm**-1 119: 1477.11 cm**-1 120: 1479.19 cm**-1 121: 1481.40 cm**-1 122: 1485.82 cm**-1 123: 1493.03 cm**-1 124: 1506.78 cm**-1 125: 1751.49 cm**-1 126: 2554.26 cm**-1 127: 3031.86 cm**-1 128: 3046.35 cm**-1 129: 3053.74 cm**-1 130: 3056.94 cm**-1 131: 3057.35 cm**-1 132: 3058.20 cm**-1 133: 3061.79 cm**-1 134: 3065.65 cm**-1 135: 3068.79 cm**-1 136: 3075.20 cm**-1 137: 3077.64 cm**-1 138: 3081.22 cm**-1 139: 3104.18 cm**-1 140: 3107.85 cm**-1 141: 3108.23 cm**-1 142: 3130.86 cm**-1 143: 3135.06 cm**-1 144: 3136.49 cm**-1 145: 3139.35 cm**-1 146: 3147.17 cm**-1 147: 3147.72 cm**-1 148: 3153.62 cm**-1 149: 3154.24 cm**-1 150: 3161.60 cm**-1 151: 3162.46 cm**-1 152: 3162.57 cm**-1 153: 3171.53 cm**-1 154: 3171.98 cm**-1 155: 3172.16 cm**-1 156: 3189.68 cm**-1 157: 3197.37 cm**-1 158: 3270.88 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 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0.008333 -0.019574 -0.001068 0.008408 156 0.001063 -0.000062 0.000610 -0.000534 0.000133 0.000917 157 0.005790 0.001298 -0.011177 0.005136 -0.000452 0.002190 158 -0.000469 0.000135 -0.001296 0.000167 -0.000009 -0.000262 156 157 158 0 -0.000151 -0.000001 -0.043358 1 -0.000120 -0.000011 0.049863 2 -0.000031 -0.000004 0.074034 3 0.000059 0.000004 0.002030 4 0.000167 0.000014 0.005971 5 0.000131 0.000018 0.004297 6 -0.000007 -0.000005 0.000418 7 0.000033 0.000001 0.000125 8 -0.000062 -0.000010 -0.000239 9 -0.000171 -0.000126 0.000008 10 -0.000087 0.000015 0.000042 11 0.000049 0.000064 0.000026 12 -0.000885 -0.000023 0.000889 13 0.000757 -0.000004 0.000405 14 -0.003193 -0.000028 0.000803 15 -0.000025 -0.000006 0.000004 16 -0.000450 -0.000022 -0.000066 17 0.000050 0.000014 0.000000 18 0.000233 0.000006 -0.000024 19 -0.000242 0.000058 0.000004 20 -0.000061 -0.000095 0.000014 21 0.041816 0.000834 0.000034 22 -0.071702 -0.000372 -0.000000 23 -0.043070 -0.000315 -0.000009 24 0.000338 -0.000098 0.000001 25 -0.000105 -0.000430 -0.000006 26 -0.000276 0.000084 -0.000012 27 0.000184 0.000087 0.000000 28 -0.000098 0.000021 0.000002 29 0.000370 0.000138 -0.000002 30 -0.000002 -0.000051 0.000001 31 -0.000127 0.000080 -0.000001 32 0.000074 -0.000139 -0.000001 33 -0.000036 0.000691 0.000002 34 -0.000039 -0.000111 -0.000001 35 0.000085 -0.000626 -0.000000 36 0.000031 0.000169 0.000002 37 -0.000039 0.000576 -0.000002 38 -0.000060 -0.000098 -0.000000 39 0.000008 0.001516 0.000000 40 -0.000540 0.028794 0.000003 41 0.000026 -0.001257 0.000001 42 0.000101 0.000359 0.000002 43 -0.000104 -0.000763 0.000001 44 -0.000032 -0.000066 0.000001 45 -0.000084 -0.000177 0.000000 46 -0.000098 0.000119 0.000002 47 0.000176 0.000101 0.000009 48 -0.000477 0.064079 0.000003 49 -0.000111 0.009807 0.000001 50 -0.000346 0.053807 0.000001 51 0.000306 0.000666 0.000002 52 -0.000603 -0.002305 0.000004 53 0.000908 0.003787 0.000007 54 -0.000078 -0.000447 -0.000004 55 0.000140 -0.000284 -0.000005 56 -0.000428 0.000348 0.000009 57 -0.000359 -0.000034 0.000001 58 0.001041 0.000002 0.000005 59 -0.002454 -0.000005 0.000018 60 0.000287 0.000013 -0.093302 61 0.001642 0.000101 -0.445184 62 0.001369 0.000090 -0.359841 63 0.001054 0.000009 0.589373 64 -0.000312 0.000002 -0.165227 65 -0.000979 -0.000004 -0.523004 66 -0.000314 -0.000018 -0.008426 67 -0.001821 -0.000144 -0.055443 68 -0.001408 -0.000125 -0.046291 69 -0.000036 0.000089 -0.000052 70 -0.000030 -0.000434 -0.000704 71 0.000036 -0.000046 0.000062 72 0.000921 0.000970 0.000504 73 -0.000086 -0.000085 0.000067 74 -0.000915 -0.000886 -0.000802 75 0.001398 0.000482 0.000418 76 0.000847 0.000310 0.000397 77 0.000594 0.000207 -0.000487 78 0.010057 0.000256 -0.011381 79 0.006165 0.000138 -0.006563 80 0.006074 0.000147 -0.006654 81 0.003912 0.000029 0.000286 82 -0.014340 -0.000124 0.001652 83 0.033891 0.000255 -0.003024 84 0.000363 -0.000014 0.000064 85 0.006507 0.000258 0.000104 86 0.001024 0.000013 -0.000067 87 -0.000792 -0.000029 -0.000043 88 0.001553 0.000059 0.000051 89 -0.002744 -0.000158 -0.000163 90 0.090536 0.000281 0.000026 91 0.571773 0.001817 -0.000098 92 0.024424 -0.000118 -0.000006 93 -0.082541 -0.004697 -0.000255 94 -0.027889 -0.000934 -0.000053 95 -0.037193 -0.001584 -0.000096 96 -0.516308 -0.005075 -0.000193 97 0.312040 0.003386 0.000162 98 0.528456 0.005208 0.000228 99 -0.000232 -0.000082 0.000008 100 0.004842 -0.000813 -0.000032 101 -0.002499 0.000307 0.000035 102 -0.001793 -0.000658 0.000014 103 -0.000165 0.000140 -0.000007 104 -0.000968 -0.000368 -0.000022 105 0.000123 0.000244 -0.000003 106 0.000833 -0.000862 -0.000005 107 -0.001476 0.001693 0.000009 108 -0.000153 0.000100 -0.000004 109 0.001107 -0.000169 0.000009 110 0.000329 0.000029 0.000004 111 -0.000040 -0.000238 0.000003 112 0.000448 -0.002989 -0.000002 113 -0.000725 0.003735 0.000003 114 0.000418 -0.008473 -0.000036 115 0.000002 0.001790 0.000004 116 -0.000191 0.003719 0.000013 117 0.000774 -0.035942 -0.000005 118 0.005358 -0.292549 -0.000038 119 0.000835 -0.045085 -0.000006 120 0.000874 -0.044680 0.000000 121 0.000445 -0.027704 -0.000001 122 -0.001164 0.065697 0.000008 123 -0.002189 0.079603 -0.000004 124 0.000927 -0.035345 0.000000 125 0.000036 -0.003792 -0.000002 126 -0.000092 -0.001631 0.000006 127 0.001093 0.007605 -0.000016 128 0.000130 0.002571 -0.000003 129 0.000116 0.000028 -0.000004 130 0.000013 -0.000725 -0.000005 131 0.000202 -0.000303 -0.000019 132 -0.001199 -0.003565 -0.000026 133 0.000194 0.000627 0.000003 134 0.000011 0.000304 0.000004 135 -0.001453 0.000067 -0.000032 136 -0.000896 -0.001547 -0.000027 137 -0.000823 -0.003588 -0.000031 138 0.000099 -0.026503 0.000005 139 -0.000893 0.170814 0.000005 140 0.001198 -0.216331 -0.000012 141 0.005838 -0.742826 -0.000036 142 0.002162 -0.270239 -0.000016 143 0.003396 -0.429476 -0.000023 144 -0.001742 -0.007997 -0.000025 145 0.005955 0.015316 0.000037 146 -0.011411 -0.041616 -0.000062 147 -0.000828 -0.001966 0.000008 148 0.003156 0.011872 -0.000098 149 0.000531 0.000376 -0.000008 150 0.000184 -0.001674 0.000016 151 0.000757 0.001045 0.000074 152 0.000725 -0.004407 -0.000237 153 0.005871 0.000340 -0.000277 154 -0.013341 0.000018 0.000116 155 0.033862 -0.000403 -0.000386 156 0.000721 -0.000052 -0.000126 157 -0.006205 0.000098 -0.000578 158 -0.000942 0.000030 0.000032 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 8: 47.97 0.000019 0.09 0.000122 (-0.007005 -0.003346 0.007837) 9: 67.48 0.000890 4.50 0.004114 (-0.053868 -0.030562 0.016686) 10: 81.29 0.000071 0.36 0.000272 ( 0.006352 -0.015220 -0.000456) 11: 131.89 0.000057 0.29 0.000136 ( 0.002749 0.011331 0.000276) 12: 143.71 0.002862 14.46 0.006214 (-0.055004 -0.045508 0.033434) 13: 188.75 0.007862 39.73 0.012998 ( 0.083945 0.071027 -0.030104) 14: 210.74 0.001848 9.34 0.002736 ( 0.039012 0.031474 -0.014958) 15: 222.46 0.000309 1.56 0.000434 ( 0.014703 0.014740 0.000702) 16: 229.48 0.000725 3.66 0.000985 ( 0.028372 0.013246 -0.002245) 17: 237.66 0.002254 11.39 0.002959 ( 0.044074 0.028825 -0.013625) 18: 239.68 0.000287 1.45 0.000374 (-0.006944 -0.017975 -0.001658) 19: 256.74 0.001058 5.34 0.001286 ( 0.030312 0.016527 -0.009671) 20: 260.39 0.001642 8.30 0.001968 (-0.034634 -0.026035 0.009541) 21: 273.53 0.000023 0.11 0.000026 (-0.002156 -0.004606 -0.000047) 22: 281.33 0.000245 1.24 0.000272 (-0.004902 -0.004484 -0.015097) 23: 297.35 0.000411 2.07 0.000431 ( 0.017309 0.010537 -0.004495) 24: 307.10 0.000740 3.74 0.000752 (-0.019461 -0.019323 -0.000361) 25: 321.00 0.001317 6.66 0.001280 ( 0.029601 0.019937 -0.002596) 26: 338.67 0.001216 6.15 0.001121 ( 0.019363 0.026556 -0.006356) 27: 361.33 0.001302 6.58 0.001125 (-0.022665 -0.024478 0.003450) 28: 376.81 0.000049 0.25 0.000041 (-0.001752 -0.005953 0.001418) 29: 384.97 0.000024 0.12 0.000020 (-0.004296 0.001084 -0.000206) 30: 401.16 0.001134 5.73 0.000883 ( 0.024230 0.016874 -0.003272) 31: 411.41 0.000014 0.07 0.000011 ( 0.002712 0.000354 0.001771) 32: 434.47 0.000483 2.44 0.000347 ( 0.015239 0.010649 -0.001255) 33: 460.53 0.000086 0.43 0.000058 ( 0.002306 0.006678 -0.002898) 34: 464.79 0.000115 0.58 0.000077 (-0.007399 -0.003006 -0.003642) 35: 482.63 0.000517 2.61 0.000334 (-0.012840 -0.011642 0.005838) 36: 502.72 0.001146 5.79 0.000711 ( 0.020123 0.017131 -0.003585) 37: 520.40 0.000968 4.89 0.000581 (-0.021979 -0.005870 0.007951) 38: 530.38 0.001740 8.80 0.001024 (-0.031160 0.003121 0.006584) 39: 571.14 0.001482 7.49 0.000810 ( 0.023311 0.009991 -0.012908) 40: 579.38 0.000130 0.66 0.000070 ( 0.004985 0.006661 -0.000788) 41: 632.53 0.001503 7.60 0.000741 (-0.017227 -0.020221 0.005984) 42: 642.64 0.000321 1.62 0.000156 (-0.012163 0.001796 -0.002203) 43: 685.06 0.002323 11.74 0.001058 ( 0.011814 -0.020884 0.021961) 44: 734.24 0.003423 17.30 0.001455 (-0.033912 -0.017388 -0.001617) 45: 745.85 0.000920 4.65 0.000385 (-0.001157 0.017340 -0.009101) 46: 754.16 0.001738 8.79 0.000719 (-0.019872 -0.016807 0.006482) 47: 822.37 0.000903 4.56 0.000343 (-0.018496 0.000655 -0.000330) 48: 829.44 0.000269 1.36 0.000101 (-0.007131 -0.002434 0.006666) 49: 834.47 0.000134 0.68 0.000050 ( 0.001607 0.000506 -0.006868) 50: 860.18 0.000245 1.24 0.000089 (-0.006750 -0.003277 -0.005694) 51: 885.66 0.009829 49.67 0.003463 ( 0.054735 -0.008542 -0.019863) 52: 902.22 0.000116 0.58 0.000040 ( 0.000310 0.003196 0.005449) 53: 910.72 0.000561 2.83 0.000192 ( 0.006939 -0.006218 -0.010259) 54: 915.25 0.000713 3.60 0.000243 ( 0.009896 0.000069 -0.012053) 55: 943.01 0.001565 7.91 0.000518 (-0.019005 0.010280 0.007144) 56: 950.77 0.001710 8.64 0.000561 (-0.018943 0.005475 0.013136) 57: 952.49 0.000120 0.61 0.000039 (-0.005302 0.001617 -0.002920) 58: 970.72 0.004071 20.57 0.001309 (-0.030205 0.011813 0.016028) 59: 976.90 0.007803 39.43 0.002493 (-0.023329 0.031784 -0.030631) 60: 981.80 0.000207 1.05 0.000066 (-0.007331 0.000757 -0.003397) 61: 988.45 0.000798 4.03 0.000252 ( 0.003070 -0.009063 -0.012667) 62: 997.63 0.002570 12.99 0.000804 ( 0.024382 0.011342 -0.008992) 63: 1002.10 0.001322 6.68 0.000412 ( 0.017065 0.010202 -0.004035) 64: 1020.53 0.000732 3.70 0.000224 ( 0.007501 0.012939 -0.000115) 65: 1023.65 0.000702 3.55 0.000214 ( 0.014044 0.003536 0.002095) 66: 1029.72 0.001068 5.40 0.000324 (-0.012840 0.006734 -0.010653) 67: 1032.58 0.000700 3.54 0.000212 (-0.000019 -0.013348 -0.005787) 68: 1045.81 0.001148 5.80 0.000342 (-0.010440 0.012513 0.008768) 69: 1053.49 0.000103 0.52 0.000031 (-0.005027 0.001852 -0.001381) 70: 1070.39 0.002949 14.90 0.000860 ( 0.028180 0.003507 -0.007306) 71: 1084.49 0.001816 9.18 0.000523 (-0.021605 -0.006374 0.003894) 72: 1085.64 0.000158 0.80 0.000046 (-0.002626 -0.005329 0.003199) 73: 1115.31 0.000597 3.01 0.000167 (-0.011105 -0.001229 0.006488) 74: 1129.65 0.000028 0.14 0.000008 ( 0.001595 -0.001391 0.001784) 75: 1136.31 0.000203 1.03 0.000056 ( 0.000065 -0.001153 -0.007379) 76: 1149.97 0.001845 9.32 0.000501 ( 0.020231 -0.003505 -0.008897) 77: 1169.32 0.000064 0.33 0.000017 (-0.002869 -0.002698 -0.001301) 78: 1176.96 0.001250 6.32 0.000332 ( 0.015648 0.003683 0.008551) 79: 1186.61 0.000434 2.20 0.000114 (-0.009842 -0.001332 -0.003954) 80: 1190.86 0.000985 4.98 0.000258 ( 0.013802 -0.003200 -0.007575) 81: 1210.99 0.000198 1.00 0.000051 ( 0.004499 0.003673 -0.004147) 82: 1217.14 0.000196 0.99 0.000050 ( 0.003505 0.004818 -0.003825) 83: 1240.18 0.000139 0.70 0.000035 ( 0.002972 -0.003787 -0.003423) 84: 1242.55 0.000455 2.30 0.000114 ( 0.008071 -0.006622 0.002315) 85: 1251.03 0.000833 4.21 0.000208 (-0.005462 -0.011123 -0.007363) 86: 1256.12 0.001259 6.36 0.000313 (-0.017437 -0.002641 -0.001347) 87: 1277.41 0.001064 5.38 0.000260 ( 0.012361 0.003949 -0.009570) 88: 1278.27 0.000658 3.33 0.000161 (-0.011414 -0.002009 0.005129) 89: 1298.56 0.000222 1.12 0.000053 ( 0.005308 0.000173 -0.005016) 90: 1304.15 0.001026 5.19 0.000246 (-0.015052 0.004153 0.001334) 91: 1311.24 0.000113 0.57 0.000027 ( 0.004938 -0.001141 0.001057) 92: 1320.76 0.001046 5.28 0.000247 (-0.013489 0.002310 -0.007730) 93: 1329.55 0.000278 1.40 0.000065 ( 0.002295 -0.007723 0.000562) 94: 1354.91 0.000399 2.02 0.000092 ( 0.007599 -0.004473 -0.003758) 95: 1360.24 0.000146 0.74 0.000034 (-0.004758 0.002090 -0.002569) 96: 1364.36 0.000341 1.72 0.000078 (-0.005476 0.006217 -0.003043) 97: 1367.72 0.000881 4.45 0.000201 ( 0.005243 -0.012143 -0.005101) 98: 1371.01 0.001354 6.84 0.000308 (-0.006740 0.011692 -0.011229) 99: 1382.41 0.000519 2.62 0.000117 (-0.009206 -0.001965 -0.005339) 100: 1383.03 0.000429 2.17 0.000097 (-0.009090 0.002894 0.002396) 101: 1388.42 0.001577 7.97 0.000354 ( 0.006401 0.009611 -0.014869) 102: 1393.56 0.001847 9.33 0.000414 (-0.005756 -0.013110 -0.014441) 103: 1395.93 0.004239 21.42 0.000948 (-0.001913 -0.023290 0.020036) 104: 1402.99 0.001432 7.24 0.000318 ( 0.007434 0.002535 0.016025) 105: 1413.26 0.000685 3.46 0.000151 ( 0.005211 0.011122 -0.000704) 106: 1415.24 0.001792 9.06 0.000395 ( 0.019459 0.003918 -0.001099) 107: 1427.65 0.002634 13.31 0.000576 ( 0.006554 -0.015746 -0.016875) 108: 1429.57 0.002998 15.15 0.000655 (-0.024801 -0.006266 0.000414) 109: 1445.83 0.000392 1.98 0.000085 ( 0.002828 0.004078 -0.007745) 110: 1448.90 0.002261 11.42 0.000487 ( 0.012959 0.017543 -0.003346) 111: 1451.41 0.001050 5.31 0.000226 (-0.014385 -0.001946 -0.003885) 112: 1453.83 0.000060 0.30 0.000013 (-0.003542 -0.000523 0.000041) 113: 1459.73 0.001474 7.45 0.000315 ( 0.000754 -0.015604 0.008425) 114: 1464.24 0.003771 19.06 0.000804 (-0.002292 -0.020982 -0.018927) 115: 1467.26 0.000658 3.32 0.000140 ( 0.005002 -0.002861 0.010328) 116: 1470.77 0.001247 6.30 0.000264 ( 0.006006 -0.009052 -0.012103) 117: 1472.70 0.001112 5.62 0.000236 ( 0.004293 -0.010404 -0.010435) 118: 1476.39 0.000712 3.60 0.000150 (-0.002500 -0.000850 0.011977) 119: 1477.11 0.002933 14.82 0.000620 (-0.016877 0.004994 -0.017604) 120: 1479.19 0.001500 7.58 0.000316 ( 0.004198 -0.015760 -0.007096) 121: 1481.40 0.001150 5.81 0.000242 (-0.001573 -0.000758 0.015469) 122: 1485.82 0.002719 13.74 0.000571 ( 0.014229 -0.010624 -0.015994) 123: 1493.03 0.002064 10.43 0.000431 ( 0.018009 0.009595 0.003865) 124: 1506.78 0.005973 30.18 0.001237 ( 0.020039 0.018683 -0.022053) 125: 1751.49 0.000971 4.91 0.000173 ( 0.011480 0.005645 -0.003061) 126: 2554.26 0.013344 67.43 0.001630 ( 0.027922 0.026414 -0.012367) 127: 3031.86 0.000980 4.95 0.000101 ( 0.001931 -0.005318 0.008298) 128: 3046.35 0.002228 11.26 0.000228 ( 0.006189 -0.013345 -0.003446) 129: 3053.74 0.001364 6.89 0.000139 ( 0.003255 -0.009025 0.006881) 130: 3056.94 0.000678 3.43 0.000069 (-0.003071 -0.001972 0.007478) 131: 3057.35 0.003065 15.49 0.000313 ( 0.001632 0.000892 -0.017589) 132: 3058.20 0.001257 6.35 0.000128 ( 0.004529 0.009975 0.002867) 133: 3061.79 0.000853 4.31 0.000087 (-0.000041 -0.000823 -0.009286) 134: 3065.65 0.003734 18.87 0.000380 ( 0.005197 -0.004148 -0.018328) 135: 3068.79 0.002724 13.76 0.000277 (-0.001253 0.005505 -0.015655) 136: 3075.20 0.000943 4.77 0.000096 ( 0.008292 -0.000814 -0.005129) 137: 3077.64 0.001137 5.75 0.000115 ( 0.002545 0.009240 -0.004839) 138: 3081.22 0.002273 11.49 0.000230 ( 0.002086 0.001353 0.014968) 139: 3104.18 0.000423 2.14 0.000043 (-0.002374 0.000319 0.006065) 140: 3107.85 0.000169 0.85 0.000017 (-0.001873 -0.000478 -0.003632) 141: 3108.23 0.002379 12.02 0.000239 ( 0.005733 -0.012716 0.006657) 142: 3130.86 0.001211 6.12 0.000121 (-0.000755 -0.010708 -0.002349) 143: 3135.06 0.002930 14.81 0.000292 ( 0.012881 -0.007352 0.008467) 144: 3136.49 0.001052 5.32 0.000105 ( 0.008891 0.001260 -0.004900) 145: 3139.35 0.001366 6.90 0.000136 (-0.003835 0.010164 -0.004211) 146: 3147.17 0.001753 8.86 0.000174 (-0.003578 -0.008899 -0.009048) 147: 3147.72 0.004961 25.07 0.000492 ( 0.018998 -0.003417 -0.010921) 148: 3153.62 0.000988 4.99 0.000098 ( 0.006882 0.002757 -0.006545) 149: 3154.24 0.000414 2.09 0.000041 ( 0.000594 0.006115 -0.001796) 150: 3161.60 0.001386 7.01 0.000137 ( 0.001897 -0.008004 -0.008317) 151: 3162.46 0.000932 4.71 0.000092 (-0.009110 0.002988 -0.000295) 152: 3162.57 0.001058 5.34 0.000104 ( 0.005772 0.008384 0.000862) 153: 3171.53 0.000741 3.75 0.000073 (-0.004755 -0.006612 -0.002566) 154: 3171.98 0.000966 4.88 0.000095 (-0.001951 0.009539 0.000447) 155: 3172.16 0.000021 0.10 0.000002 ( 0.001413 0.000081 0.000191) 156: 3189.68 0.000229 1.16 0.000022 (-0.003499 -0.001702 0.002696) 157: 3197.37 0.000443 2.24 0.000043 ( 0.002825 0.005933 0.000136) 158: 3270.88 0.000233 1.18 0.000022 (-0.001592 0.003063 0.003213) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 8 The total number of vibrations considered is 151 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 273.48 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 47.97 E(vib) ... 0.53 freq. 67.48 E(vib) ... 0.50 freq. 81.29 E(vib) ... 0.48 freq. 131.89 E(vib) ... 0.42 freq. 143.71 E(vib) ... 0.41 freq. 188.75 E(vib) ... 0.36 freq. 210.74 E(vib) ... 0.34 freq. 222.46 E(vib) ... 0.33 freq. 229.48 E(vib) ... 0.32 freq. 237.66 E(vib) ... 0.32 freq. 239.68 E(vib) ... 0.31 freq. 256.74 E(vib) ... 0.30 freq. 260.39 E(vib) ... 0.30 freq. 273.53 E(vib) ... 0.29 freq. 281.33 E(vib) ... 0.28 freq. 297.35 E(vib) ... 0.27 freq. 307.10 E(vib) ... 0.26 freq. 321.00 E(vib) ... 0.25 freq. 338.67 E(vib) ... 0.23 freq. 361.33 E(vib) ... 0.22 freq. 376.81 E(vib) ... 0.21 freq. 384.97 E(vib) ... 0.20 freq. 401.16 E(vib) ... 0.19 freq. 411.41 E(vib) ... 0.19 freq. 434.47 E(vib) ... 0.17 freq. 460.53 E(vib) ... 0.16 freq. 464.79 E(vib) ... 0.16 freq. 482.63 E(vib) ... 0.15 freq. 502.72 E(vib) ... 0.14 freq. 520.40 E(vib) ... 0.13 freq. 530.38 E(vib) ... 0.13 freq. 571.14 E(vib) ... 0.11 freq. 579.38 E(vib) ... 0.11 freq. 632.53 E(vib) ... 0.09 freq. 642.64 E(vib) ... 0.09 freq. 685.06 E(vib) ... 0.07 freq. 734.24 E(vib) ... 0.06 freq. 745.85 E(vib) ... 0.06 freq. 754.16 E(vib) ... 0.06 freq. 822.37 E(vib) ... 0.05 freq. 829.44 E(vib) ... 0.04 freq. 834.47 E(vib) ... 0.04 freq. 860.18 E(vib) ... 0.04 freq. 885.66 E(vib) ... 0.04 freq. 902.22 E(vib) ... 0.03 freq. 910.72 E(vib) ... 0.03 freq. 915.25 E(vib) ... 0.03 freq. 943.01 E(vib) ... 0.03 freq. 950.77 E(vib) ... 0.03 freq. 952.49 E(vib) ... 0.03 freq. 970.72 E(vib) ... 0.03 freq. 976.90 E(vib) ... 0.03 freq. 981.80 E(vib) ... 0.02 freq. 988.45 E(vib) ... 0.02 freq. 997.63 E(vib) ... 0.02 freq. 1002.10 E(vib) ... 0.02 freq. 1020.53 E(vib) ... 0.02 freq. 1023.65 E(vib) ... 0.02 freq. 1029.72 E(vib) ... 0.02 freq. 1032.58 E(vib) ... 0.02 freq. 1045.81 E(vib) ... 0.02 freq. 1053.49 E(vib) ... 0.02 freq. 1070.39 E(vib) ... 0.02 freq. 1084.49 E(vib) ... 0.02 freq. 1085.64 E(vib) ... 0.02 freq. 1115.31 E(vib) ... 0.01 freq. 1129.65 E(vib) ... 0.01 freq. 1136.31 E(vib) ... 0.01 freq. 1149.97 E(vib) ... 0.01 freq. 1169.32 E(vib) ... 0.01 freq. 1176.96 E(vib) ... 0.01 freq. 1186.61 E(vib) ... 0.01 freq. 1190.86 E(vib) ... 0.01 freq. 1210.99 E(vib) ... 0.01 freq. 1217.14 E(vib) ... 0.01 freq. 1240.18 E(vib) ... 0.01 freq. 1242.55 E(vib) ... 0.01 freq. 1251.03 E(vib) ... 0.01 freq. 1256.12 E(vib) ... 0.01 freq. 1277.41 E(vib) ... 0.01 freq. 1278.27 E(vib) ... 0.01 freq. 1298.56 E(vib) ... 0.01 freq. 1304.15 E(vib) ... 0.01 freq. 1311.24 E(vib) ... 0.01 freq. 1320.76 E(vib) ... 0.01 freq. 1329.55 E(vib) ... 0.01 freq. 1354.91 E(vib) ... 0.01 freq. 1360.24 E(vib) ... 0.01 freq. 1364.36 E(vib) ... 0.01 freq. 1367.72 E(vib) ... 0.01 freq. 1371.01 E(vib) ... 0.01 freq. 1382.41 E(vib) ... 0.01 freq. 1383.03 E(vib) ... 0.01 freq. 1388.42 E(vib) ... 0.00 freq. 1393.56 E(vib) ... 0.00 freq. 1395.93 E(vib) ... 0.00 freq. 1402.99 E(vib) ... 0.00 freq. 1413.26 E(vib) ... 0.00 freq. 1415.24 E(vib) ... 0.00 freq. 1427.65 E(vib) ... 0.00 freq. 1429.57 E(vib) ... 0.00 freq. 1445.83 E(vib) ... 0.00 freq. 1448.90 E(vib) ... 0.00 freq. 1451.41 E(vib) ... 0.00 freq. 1453.83 E(vib) ... 0.00 freq. 1459.73 E(vib) ... 0.00 freq. 1464.24 E(vib) ... 0.00 freq. 1467.26 E(vib) ... 0.00 freq. 1470.77 E(vib) ... 0.00 freq. 1472.70 E(vib) ... 0.00 freq. 1476.39 E(vib) ... 0.00 freq. 1477.11 E(vib) ... 0.00 freq. 1479.19 E(vib) ... 0.00 freq. 1481.40 E(vib) ... 0.00 freq. 1485.82 E(vib) ... 0.00 freq. 1493.03 E(vib) ... 0.00 freq. 1506.78 E(vib) ... 0.00 freq. 1751.49 E(vib) ... 0.00 freq. 2554.26 E(vib) ... 0.00 freq. 3031.86 E(vib) ... 0.00 freq. 3046.35 E(vib) ... 0.00 freq. 3053.74 E(vib) ... 0.00 freq. 3056.94 E(vib) ... 0.00 freq. 3057.35 E(vib) ... 0.00 freq. 3058.20 E(vib) ... 0.00 freq. 3061.79 E(vib) ... 0.00 freq. 3065.65 E(vib) ... 0.00 freq. 3068.79 E(vib) ... 0.00 freq. 3075.20 E(vib) ... 0.00 freq. 3077.64 E(vib) ... 0.00 freq. 3081.22 E(vib) ... 0.00 freq. 3104.18 E(vib) ... 0.00 freq. 3107.85 E(vib) ... 0.00 freq. 3108.23 E(vib) ... 0.00 freq. 3130.86 E(vib) ... 0.00 freq. 3135.06 E(vib) ... 0.00 freq. 3136.49 E(vib) ... 0.00 freq. 3139.35 E(vib) ... 0.00 freq. 3147.17 E(vib) ... 0.00 freq. 3147.72 E(vib) ... 0.00 freq. 3153.62 E(vib) ... 0.00 freq. 3154.24 E(vib) ... 0.00 freq. 3161.60 E(vib) ... 0.00 freq. 3162.46 E(vib) ... 0.00 freq. 3162.57 E(vib) ... 0.00 freq. 3171.53 E(vib) ... 0.00 freq. 3171.98 E(vib) ... 0.00 freq. 3172.16 E(vib) ... 0.00 freq. 3189.68 E(vib) ... 0.00 freq. 3197.37 E(vib) ... 0.00 freq. 3270.88 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -780.76923833 Eh Zero point energy ... 0.48827368 Eh 306.40 kcal/mol Thermal vibrational correction ... 0.01632647 Eh 10.24 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -780.26180564 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01915902 Eh 12.02 kcal/mol Non-thermal (ZPE) correction 0.48827368 Eh 306.40 kcal/mol ----------------------------------------------------------------------- Total correction 0.50743269 Eh 318.42 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -780.26180564 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -780.26086143 Eh Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.026859 0.006419 0.005895 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.02686230 Eh 16.86 kcal/mol Rotational entropy ... 0.01602536 Eh 10.06 kcal/mol Translational entropy ... 0.02029611 Eh 12.74 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.06318377 Eh 39.65 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12: non-linear molecules ----------------------------------- | sn= 1 | S(rot)= 0.01602536 Eh 10.06 kcal/mol| | sn= 2 | S(rot)= 0.01537090 Eh 9.65 kcal/mol| | sn= 3 | S(rot)= 0.01498807 Eh 9.41 kcal/mol| | sn= 4 | S(rot)= 0.01471645 Eh 9.23 kcal/mol| | sn= 5 | S(rot)= 0.01450576 Eh 9.10 kcal/mol| | sn= 6 | S(rot)= 0.01433361 Eh 8.99 kcal/mol| | sn= 7 | S(rot)= 0.01418807 Eh 8.90 kcal/mol| | sn= 8 | S(rot)= 0.01406199 Eh 8.82 kcal/mol| | sn= 9 | S(rot)= 0.01395078 Eh 8.75 kcal/mol| | sn=10 | S(rot)= 0.01385130 Eh 8.69 kcal/mol| | sn=11 | S(rot)= 0.01376131 Eh 8.64 kcal/mol| | sn=12 | S(rot)= 0.01367916 Eh 8.58 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.01017298 Eh 6.38 kcal/mol| | Cinfv | S(rot)= 0.01082743 Eh 6.79 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -780.26086143 Eh Total entropy correction ... -0.06318377 Eh -39.65 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -780.32404520 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.44519313 Eh 279.36 kcal/mol Maximum memory used throughout the entire PROP-calculation: 364.4 MB Actual Hessian File stored as 5_tsopt.002.hess ------------------------------------------------------------------------------ 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.769238333 Eh Current gradient norm .... 0.023109176 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.133 Evaluating recalculated hessian .... (read) (Reading Exact Hessian)... InHessName: 5_tsopt.hess The file <5_tsopt.hess> is opened as a .hess file done done Projecting the Hessian .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.004546147 -0.002007539 0.001717210 0.002359286 0.002844998 Hessian has 2 negative eigenvalues Taking P-RFO step Overlap of current mode 0 with the previous mode: 0.934056364 Overlap of current mode 1 with the previous mode: 0.156174415 Overlap of current mode 2 with the previous mode: 0.223603351 Overlap of current mode 3 with the previous mode: 0.059292155 Overlap of current mode 4 with the previous mode: 0.071650004 Overlap of current mode 5 with the previous mode: 0.011504151 Overlap of current mode 6 with the previous mode: 0.027783893 Overlap of current mode 7 with the previous mode: 0.066974991 Overlap of current mode 8 with the previous mode: 0.061663849 Overlap of current mode 9 with the previous mode: 0.005319611 Overlap of current mode 10 with the previous mode: 0.026676458 Overlap of current mode 11 with the previous mode: 0.048197998 Overlap of current mode 12 with the previous mode: 0.023995355 Overlap of current mode 13 with the previous mode: 0.134684472 Overlap of current mode 14 with the previous mode: 0.023246287 Overlap of current mode 15 with the previous mode: 0.005988435 Overlap of current mode 16 with the previous mode: 0.043878425 Overlap of current mode 17 with the previous mode: 0.006191111 Overlap of current mode 18 with the previous mode: 0.026671645 Overlap of current mode 19 with the previous mode: 0.000139410 Overlap of current mode 20 with the previous mode: 0.004301535 Overlap of current mode 21 with the previous mode: 0.013507015 Overlap of current mode 22 with the previous mode: 0.025987669 Overlap of current mode 23 with the previous mode: 0.033019055 Overlap of current mode 24 with the previous mode: 0.003263061 Overlap of current mode 25 with the previous mode: 0.007704019 Overlap of current mode 26 with the previous mode: 0.002622588 Overlap of current mode 27 with the previous mode: 0.000633245 Overlap of current mode 28 with the previous mode: 0.002718920 Overlap of current mode 29 with the previous mode: 0.005094423 Overlap of current mode 30 with the previous mode: 0.011972659 Overlap of current mode 31 with the previous mode: 0.008621005 Overlap of current mode 32 with the previous mode: 0.007087433 Overlap of current mode 33 with the previous mode: 0.001962633 Overlap of current mode 34 with the previous mode: 0.000366356 Overlap of current mode 35 with the previous mode: 0.003095531 Overlap of current mode 36 with the previous mode: 0.003746608 Overlap of current mode 37 with the previous mode: 0.003271983 Overlap of current mode 38 with the previous mode: 0.005592662 Overlap of current mode 39 with the previous mode: 0.007595409 Overlap of current mode 40 with the previous mode: 0.000391956 Overlap of current mode 41 with the previous mode: 0.000019941 Overlap of current mode 42 with the previous mode: 0.000090608 Overlap of current mode 43 with the previous mode: 0.002504149 Overlap of current mode 44 with the previous mode: 0.004095555 Overlap of current mode 45 with the previous mode: 0.010218407 Overlap of current mode 46 with the previous mode: 0.002906769 Overlap of current mode 47 with the previous mode: 0.002361264 Overlap of current mode 48 with the previous mode: 0.002058022 Overlap of current mode 49 with the previous mode: 0.004539678 Overlap of current mode 50 with the previous mode: 0.001976919 Overlap of current mode 51 with the previous mode: 0.001530626 Overlap of current mode 52 with the previous mode: 0.003109244 Overlap of current mode 53 with the previous mode: 0.005449626 Overlap of current mode 54 with the previous mode: 0.008679177 Overlap of current mode 55 with the previous mode: 0.002967867 Overlap of current mode 56 with the previous mode: 0.005142431 Overlap of current mode 57 with the previous mode: 0.006410675 Overlap of current mode 58 with the previous mode: 0.010859238 Overlap of current mode 59 with the previous mode: 0.002136083 Overlap of current mode 60 with the previous mode: 0.004258384 Overlap of current mode 61 with the previous mode: 0.008792179 Overlap of current mode 62 with the previous mode: 0.001035195 Overlap of current mode 63 with the previous mode: 0.000443491 Overlap of current mode 64 with the previous mode: 0.006300689 Overlap of current mode 65 with the previous mode: 0.007921561 Overlap of current mode 66 with the previous mode: 0.003575672 Overlap of current mode 67 with the previous mode: 0.000801845 Overlap of current mode 68 with the previous mode: 0.011665515 Overlap of current mode 69 with the previous mode: 0.002714490 Overlap of current mode 70 with the previous mode: 0.001389147 Overlap of current mode 71 with the previous mode: 0.004728801 Overlap of current mode 72 with the previous mode: 0.003541561 Overlap of current mode 73 with the previous mode: 0.028608494 Overlap of current mode 74 with the previous mode: 0.007183469 Overlap of current mode 75 with the previous mode: 0.023031542 Overlap of current mode 76 with the previous mode: 0.003640814 Overlap of current mode 77 with the previous mode: 0.036069421 Overlap of current mode 78 with the previous mode: 0.037456341 Overlap of current mode 79 with the previous mode: 0.003872412 Overlap of current mode 80 with the previous mode: 0.000057538 Overlap of current mode 81 with the previous mode: 0.015968434 Overlap of current mode 82 with the previous mode: 0.004770826 Overlap of current mode 83 with the previous mode: 0.011981905 Overlap of current mode 84 with the previous mode: 0.003979234 Overlap of current mode 85 with the previous mode: 0.012359241 Overlap of current mode 86 with the previous mode: 0.002073422 Overlap of current mode 87 with the previous mode: 0.000123236 Overlap of current mode 88 with the previous mode: 0.001183952 Overlap of current mode 89 with the previous mode: 0.003631860 Overlap of current mode 90 with the previous mode: 0.007614095 Overlap of current mode 91 with the previous mode: 0.002652436 Overlap of current mode 92 with the previous mode: 0.009854386 Overlap of current mode 93 with the previous mode: 0.003165129 Overlap of current mode 94 with the previous mode: 0.015511738 Overlap of current mode 95 with the previous mode: 0.002892213 Overlap of current mode 96 with the previous mode: 0.000417511 Overlap of current mode 97 with the previous mode: 0.008189804 Overlap of current mode 98 with the previous mode: 0.000360407 Overlap of current mode 99 with the previous mode: 0.004021697 Overlap of current mode 100 with the previous mode: 0.009298357 Overlap of current mode 101 with the previous mode: 0.004796483 Overlap of current mode 102 with the previous mode: 0.000984680 Overlap of current mode 103 with the previous mode: 0.000063354 Overlap of current mode 104 with the previous mode: 0.001508445 Overlap of current mode 105 with the previous mode: 0.000544192 Overlap of current mode 106 with the previous mode: 0.000111508 Overlap of current mode 107 with the previous mode: 0.000583474 Overlap of current mode 108 with the previous mode: 0.001494540 Overlap of current mode 109 with the previous mode: 0.001457821 Overlap of current mode 110 with the previous mode: 0.000265414 Overlap of current mode 111 with the previous mode: 0.000850636 Overlap of current mode 112 with the previous mode: 0.001439913 Overlap of current mode 113 with the previous mode: 0.002814347 Overlap of current mode 114 with the previous mode: 0.000380446 Overlap of current mode 115 with the previous mode: 0.003791934 Overlap of current mode 116 with the previous mode: 0.002506077 Overlap of current mode 117 with the previous mode: 0.000488757 Overlap of current mode 118 with the previous mode: 0.003807811 Overlap of current mode 119 with the previous mode: 0.000364746 Overlap of current mode 120 with the previous mode: 0.000895484 Overlap of current mode 121 with the previous mode: 0.000081381 Overlap of current mode 122 with the previous mode: 0.000817834 Overlap of current mode 123 with the previous mode: 0.000103929 Overlap of current mode 124 with the previous mode: 0.001507992 Overlap of current mode 125 with the previous mode: 0.000207306 Overlap of current mode 126 with the previous mode: 0.000089058 Overlap of current mode 127 with the previous mode: 0.000146170 Overlap of current mode 128 with the previous mode: 0.002029487 Overlap of current mode 129 with the previous mode: 0.000384688 Overlap of current mode 130 with the previous mode: 0.000845242 Overlap of current mode 131 with the previous mode: 0.001674188 Overlap of current mode 132 with the previous mode: 0.001400981 Overlap of current mode 133 with the previous mode: 0.000669875 Overlap of current mode 134 with the previous mode: 0.000114675 Overlap of current mode 135 with the previous mode: 0.000078894 Overlap of current mode 136 with the previous mode: 0.000533147 Overlap of current mode 137 with the previous mode: 0.000775035 Overlap of current mode 138 with the previous mode: 0.000150475 Overlap of current mode 139 with the previous mode: 0.000679431 Overlap of current mode 140 with the previous mode: 0.000170311 Overlap of current mode 141 with the previous mode: 0.000565795 Overlap of current mode 142 with the previous mode: 0.000104958 Overlap of current mode 143 with the previous mode: 0.000139597 Overlap of current mode 144 with the previous mode: 0.000407759 Overlap of current mode 145 with the previous mode: 0.000508387 Overlap of current mode 146 with the previous mode: 0.000427939 Overlap of current mode 147 with the previous mode: 0.000268252 Overlap of current mode 148 with the previous mode: 0.001517767 Overlap of current mode 149 with the previous mode: 0.000158838 Overlap of current mode 150 with the previous mode: 0.000943244 Overlap of current mode 151 with the previous mode: 0.000264126 Overlap of current mode 152 with the previous mode: 0.000836064 Overlap of current mode 153 with the previous mode: 0.003795242 Overlap of current mode 154 with the previous mode: 0.006361745 Overlap of current mode 155 with the previous mode: 0.001637598 Overlap of current mode 156 with the previous mode: 0.001919944 Overlap of current mode 157 with the previous mode: 0.000440996 Overlap of current mode 158 with the previous mode: 0.001314448 Overlap of current mode 159 with the previous mode: 0.000136253 Overlap of current mode 160 with the previous mode: 0.001592963 Overlap of current mode 161 with the previous mode: 0.004629171 Overlap of current mode 162 with the previous mode: 0.004557375 Overlap of current mode 163 with the previous mode: 0.001073345 Overlap of current mode 164 with the previous mode: 0.000136406 Overlap of current mode 165 with the previous mode: 0.004562698 Overlap of current mode 166 with the previous mode: 0.000497620 Overlap of current mode 167 with the previous mode: 0.002551725 Overlap of current mode 168 with the previous mode: 0.000251643 Overlap of current mode 169 with the previous mode: 0.001808463 Overlap of current mode 170 with the previous mode: 0.004508752 Overlap of current mode 171 with the previous mode: 0.000366054 Overlap of current mode 172 with the previous mode: 0.002990810 Overlap of current mode 173 with the previous mode: 0.001618985 Overlap of current mode 174 with the previous mode: 0.008374627 Overlap of current mode 175 with the previous mode: 0.003364021 Overlap of current mode 176 with the previous mode: 0.001154954 Overlap of current mode 177 with the previous mode: 0.001102399 Overlap of current mode 178 with the previous mode: 0.002445222 Overlap of current mode 179 with the previous mode: 0.001134990 Overlap of current mode 180 with the previous mode: 0.002120027 Overlap of current mode 181 with the previous mode: 0.001772065 Overlap of current mode 182 with the previous mode: 0.001659441 Overlap of current mode 183 with the previous mode: 0.001263745 Overlap of current mode 184 with the previous mode: 0.000887747 Overlap of current mode 185 with the previous mode: 0.000322426 Overlap of current mode 186 with the previous mode: 0.003888242 Overlap of current mode 187 with the previous mode: 0.001469749 Overlap of current mode 188 with the previous mode: 0.002857516 Overlap of current mode 189 with the previous mode: 0.003739641 Overlap of current mode 190 with the previous mode: 0.000397595 Overlap of current mode 191 with the previous mode: 0.004342403 Overlap of current mode 192 with the previous mode: 0.000646019 Overlap of current mode 193 with the previous mode: 0.002410321 Overlap of current mode 194 with the previous mode: 0.002242320 Overlap of current mode 195 with the previous mode: 0.003004205 Overlap of current mode 196 with the previous mode: 0.003771187 Overlap of current mode 197 with the previous mode: 0.007863268 Overlap of current mode 198 with the previous mode: 0.000291487 Overlap of current mode 199 with the previous mode: 0.000162996 Overlap of current mode 200 with the previous mode: 0.004719708 Overlap of current mode 201 with the previous mode: 0.001523297 Overlap of current mode 202 with the previous mode: 0.001487222 Overlap of current mode 203 with the previous mode: 0.002381393 Overlap of current mode 204 with the previous mode: 0.003056365 Overlap of current mode 205 with the previous mode: 0.002100897 Overlap of current mode 206 with the previous mode: 0.002639569 Overlap of current mode 207 with the previous mode: 0.000100427 Overlap of current mode 208 with the previous mode: 0.000102852 Overlap of current mode 209 with the previous mode: 0.004867562 Overlap of current mode 210 with the previous mode: 0.005825216 Overlap of current mode 211 with the previous mode: 0.001156386 Overlap of current mode 212 with the previous mode: 0.003003268 Overlap of current mode 213 with the previous mode: 0.005869410 Overlap of current mode 214 with the previous mode: 0.005749649 Overlap of current mode 215 with the previous mode: 0.003701567 Overlap of current mode 216 with the previous mode: 0.012773941 Overlap of current mode 217 with the previous mode: 0.000060312 Overlap of current mode 218 with the previous mode: 0.003956629 Overlap of current mode 219 with the previous mode: 0.001288208 Overlap of current mode 220 with the previous mode: 0.000774831 Overlap of current mode 221 with the previous mode: 0.001180551 Overlap of current mode 222 with the previous mode: 0.002544272 Overlap of current mode 223 with the previous mode: 0.005848744 Overlap of current mode 224 with the previous mode: 0.001767897 Overlap of current mode 225 with the previous mode: 0.003961018 Overlap of current mode 226 with the previous mode: 0.002911408 Overlap of current mode 227 with the previous mode: 0.001429791 Overlap of current mode 228 with the previous mode: 0.000666236 Overlap of current mode 229 with the previous mode: 0.002008933 Overlap of current mode 230 with the previous mode: 0.002052272 Overlap of current mode 231 with the previous mode: 0.001072084 Overlap of current mode 232 with the previous mode: 0.000061949 Overlap of current mode 233 with the previous mode: 0.000239744 Overlap of current mode 234 with the previous mode: 0.006103537 Overlap of current mode 235 with the previous mode: 0.002379555 Overlap of current mode 236 with the previous mode: 0.000607822 Overlap of current mode 237 with the previous mode: 0.000191733 Overlap of current mode 238 with the previous mode: 0.001184119 Overlap of current mode 239 with the previous mode: 0.005187700 Overlap of current mode 240 with the previous mode: 0.002420225 Overlap of current mode 241 with the previous mode: 0.001787261 Overlap of current mode 242 with the previous mode: 0.000289817 Overlap of current mode 243 with the previous mode: 0.000469736 Overlap of current mode 244 with the previous mode: 0.001879858 Overlap of current mode 245 with the previous mode: 0.003472312 Overlap of current mode 246 with the previous mode: 0.003140153 Overlap of current mode 247 with the previous mode: 0.000861898 Overlap of current mode 248 with the previous mode: 0.004738482 Overlap of current mode 249 with the previous mode: 0.000158507 Overlap of current mode 250 with the previous mode: 0.000359950 Overlap of current mode 251 with the previous mode: 0.002841946 Overlap of current mode 252 with the previous mode: 0.000966991 Overlap of current mode 253 with the previous mode: 0.001290000 Overlap of current mode 254 with the previous mode: 0.003547350 Overlap of current mode 255 with the previous mode: 0.004938181 Overlap of current mode 256 with the previous mode: 0.001272405 Overlap of current mode 257 with the previous mode: 0.003110457 Overlap of current mode 258 with the previous mode: 0.000794938 Overlap of current mode 259 with the previous mode: 0.002823455 Overlap of current mode 260 with the previous mode: 0.005543016 Overlap of current mode 261 with the previous mode: 0.000240193 Overlap of current mode 262 with the previous mode: 0.003685113 Overlap of current mode 263 with the previous mode: 0.002018306 Overlap of current mode 264 with the previous mode: 0.006928245 Overlap of current mode 265 with the previous mode: 0.003446462 Overlap of current mode 266 with the previous mode: 0.000665427 Overlap of current mode 267 with the previous mode: 0.001897074 Overlap of current mode 268 with the previous mode: 0.002084036 Overlap of current mode 269 with the previous mode: 0.003118155 Overlap of current mode 270 with the previous mode: 0.002032388 Overlap of current mode 271 with the previous mode: 0.002126136 Overlap of current mode 272 with the previous mode: 0.005772526 Overlap of current mode 273 with the previous mode: 0.000704580 Overlap of current mode 274 with the previous mode: 0.003500978 Overlap of current mode 275 with the previous mode: 0.005562195 Overlap of current mode 276 with the previous mode: 0.001745066 Overlap of current mode 277 with the previous mode: 0.000112879 Overlap of current mode 278 with the previous mode: 0.001750980 Overlap of current mode 279 with the previous mode: 0.000065116 Overlap of current mode 280 with the previous mode: 0.002747062 Overlap of current mode 281 with the previous mode: 0.000435632 Overlap of current mode 282 with the previous mode: 0.001592041 Overlap of current mode 283 with the previous mode: 0.003379245 Overlap of current mode 284 with the previous mode: 0.000501928 Overlap of current mode 285 with the previous mode: 0.000482529 Overlap of current mode 286 with the previous mode: 0.003395850 Overlap of current mode 287 with the previous mode: 0.002443856 Overlap of current mode 288 with the previous mode: 0.002818177 Overlap of current mode 289 with the previous mode: 0.008343186 Overlap of current mode 290 with the previous mode: 0.000332312 Overlap of current mode 291 with the previous mode: 0.003050181 Overlap of current mode 292 with the previous mode: 0.000877544 Overlap of current mode 293 with the previous mode: 0.001029791 Overlap of current mode 294 with the previous mode: 0.000090839 Overlap of current mode 295 with the previous mode: 0.000621699 Overlap of current mode 296 with the previous mode: 0.000560623 Overlap of current mode 297 with the previous mode: 0.000473820 Overlap of current mode 298 with the previous mode: 0.001566795 Overlap of current mode 299 with the previous mode: 0.002620182 Overlap of current mode 300 with the previous mode: 0.004167975 Overlap of current mode 301 with the previous mode: 0.004805975 Overlap of current mode 302 with the previous mode: 0.001664546 Overlap of current mode 303 with the previous mode: 0.001556373 Overlap of current mode with the previous mode: 0.934056364 Mode switching. Was following mode 1, now following mode 0 Searching for lambda that maximizes along mode: 0 Mode following switched off! TS mode is mode number 0 with eigenvalue -0.00454615 and components: 1. -0.00006716 2. 0.00036419 3. -0.00047716 4. -0.00009139 5. -0.00148393 6. -0.00481213 7. 0.03585635 8. -0.05611833 9. -0.02383051 10. 0.00067316 11. 0.00529174 12. 0.00105542 13. -0.00790992 14. -0.00349152 15. 0.03731008 16. 0.03408847 17. 0.01742359 18. 0.00286557 19. 0.00076810 20. -0.00038749 21. 0.00142347 22. 0.00041805 23. -0.00006517 24. 0.00001538 25. -0.00010317 26. -0.00014924 27. 0.00005823 28. 0.00010176 29. -0.00025850 30. 0.00074759 31. 0.00035229 32. -0.00097305 33. -0.00209618 34. 0.00049064 35. 0.00081472 36. 0.00140550 37. 0.00703846 38. -0.00105913 39. -0.00013605 40. 0.00107839 41. -0.00002074 42. 0.00038830 43. 0.00064016 44. 0.00088506 45. 0.00073950 46. 0.00026126 47. -0.00002695 48. -0.15045925 49. 0.46005230 50. -0.00236753 51. 0.00042015 52. 0.00150365 53. 0.00014667 54. -0.00220408 55. 0.00088222 56. -0.00031487 57. -0.00039452 58. -0.00017653 59. 0.00057065 60. 0.00036777 61. -0.00006764 62. -0.00028607 63. 0.00039593 64. 0.00043012 65. -0.00272438 66. 0.00150650 67. 0.00080236 68. -0.00045042 69. 0.00099713 70. 0.00010139 71. -0.00053318 72. -0.00041434 73. 0.00036697 74. -0.00048156 75. 0.00004045 76. -0.00041269 77. -0.00153777 78. 0.00134826 79. 0.00028914 80. 0.00041696 81. 0.00210646 82. -0.00197786 83. 0.00464979 84. 0.00188530 85. -0.00647289 86. -0.00006721 87. 0.01845847 88. -0.00766183 89. 0.02030937 90. -0.06728358 91. 0.02740558 92. -0.00113138 93. 0.01965340 94. -0.03030970 95. 0.00555435 96. 0.01772248 97. -0.00571017 98. -0.00651944 99. 0.01599308 100. -0.14646205 101. -0.06086761 102. 0.14573203 103. 0.01145678 104. -0.03075382 105. 0.00707368 106. 0.01746132 107. -0.01534963 108. -0.01288377 109. -0.00182691 110. 0.00261748 111. -0.00709931 112. 0.00355227 113. 0.00175964 114. -0.00146146 115. -0.00131268 116. 0.00493224 117. -0.00410034 118. -0.00187225 119. 0.00558078 120. 0.00021131 121. 0.00333529 122. -0.00302399 123. -0.00468747 124. 0.00898415 125. -0.01483417 126. 0.02241843 127. -0.01193514 128. 0.00124339 129. -0.00367347 130. -0.00065673 131. 0.00763104 132. -0.00388647 133. 0.00116167 134. -0.00074266 135. 0.00116462 136. 0.00048865 137. 0.00510837 138. -0.00215041 139. -0.00055520 140. -0.00396764 141. 0.02449158 142. -0.00710094 143. -0.08428881 144. 0.25280241 145. -0.01897448 146. -0.03471105 147. -0.00316036 148. -0.00135486 149. -0.01418553 150. 0.01288834 151. 0.00023209 152. 0.00563020 153. 0.01449015 154. -0.00519129 155. 0.00346824 156. -0.00632553 157. -0.00431647 158. -0.00296748 159. 0.00123159 160. 0.00604849 161. 0.00587529 162. -0.00404352 163. -0.00323261 164. -0.00520443 165. -0.00192267 166. -0.00111134 167. 0.00076684 168. -0.00060233 169. -0.00351908 170. 0.00581366 171. -0.10634036 172. -0.00006568 173. 0.00036508 174. -0.00016593 175. 0.00046533 176. -0.00631869 177. -0.00598702 178. -0.00787040 179. -0.00649401 180. -0.00581169 181. 0.00322859 182. 0.00453521 183. 0.00322766 184. 0.00109849 185. 0.00240604 186. 0.00192105 187. 0.00771709 188. 0.00581502 189. 0.00619382 190. 0.00579556 191. 0.00773655 192. 0.00621328 193. -0.00173074 194. -0.00105697 195. 0.00279368 196. -0.00033073 197. 0.00346745 198. 0.00419369 199. 0.05517731 200. -0.01041402 201. -0.01369106 202. -0.00767276 203. 0.05845434 204. 0.06119561 205. 0.04289009 206. 0.04535324 207. 0.04356398 208. 0.05859961 209. 0.02785446 210. 0.06106276 211. 0.00485950 212. -0.02615174 213. -0.01778159 214. -0.05546802 215. -0.08647926 216. 0.04254593 217. 0.05063141 218. -0.15467172 219. -0.09760920 220. 0.05469429 221. -0.15060884 222. -0.09354633 223. 0.02702506 224. 0.01999534 225. 0.02071993 226. 0.03002841 227. 0.02299869 228. 0.01771658 229. 0.02197473 230. 0.02262190 231. 0.01829274 232. 0.01780766 233. 0.02148965 234. 0.02213682 235. 0.02528427 236. 0.02267948 237. 0.02682222 238. 0.02965104 239. 0.02704625 240. 0.03118899 241. -0.01820600 242. -0.01441391 243. -0.01485894 244. -0.02299528 245. -0.01920319 246. -0.01964822 247. -0.00904385 248. 0.01011944 249. 0.01911197 250. -0.00309203 251. 0.01607126 252. 0.02506378 253. 0.05107977 254. 0.04485734 255. -0.15749544 256. -0.16371787 257. -0.18117997 258. -0.17010414 259. 0.02353157 260. -0.03562874 261. 0.02739524 262. 0.04619288 263. 0.23982859 264. 0.18066828 265. -0.28440209 266. -0.18835817 267. 0.02258495 268. -0.28786234 269. -0.19181842 270. 0.01912470 271. -0.00276836 272. -0.01445608 273. -0.00798547 274. -0.00296950 275. -0.01465723 276. -0.00818662 277. 0.02278685 278. 0.03483319 279. 0.03310381 280. 0.01427503 281. 0.02632136 282. 0.02459199 283. -0.04738934 284. 0.02782273 285. 0.02160899 286. -0.03998052 287. 0.03523155 288. 0.02901781 289. -0.01402822 290. -0.02322489 291. -0.01811102 292. -0.00303734 293. -0.00173926 294. 0.00027375 295. -0.00371398 296. -0.00241591 297. -0.01724951 298. -0.00040289 299. -0.01316672 300. -0.02236338 301. 0.01867626 302. -0.02896359 303. 0.08190911 304. 0.14207364 Lambda that maximizes along the TS mode: 0.00021666 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00275466 step = -0.04925288 In cycle 2: lambdaN = -0.00354992 step = 0.00079526 In cycle 3: lambdaN = -0.00444797 step = 0.00089805 In cycle 4: lambdaN = -0.00470418 step = 0.00025622 In cycle 5: lambdaN = -0.00471248 step = 0.00000830 In cycle 6: lambdaN = -0.00471249 step = 0.00000001 Lambda that minimizes along all other modes: -0.00471249 Calculated stepsize too large ( 0.7586 > 0.1333). Scaled with 0.1758. The final length of the internal step .... 0.1333 Converting the step to Cartesian space: Initial RMS(Int)= 0.0076471911 Transforming coordinates: Iter 0: RMS(Cart)= 0.0254342948 RMS(Int)= 0.0076533288 done Storing new coordinates .... done The predicted energy change is .... -0.000759147 Previously predicted energy change .... 0.048177238 Actually observed energy change .... -0.000834203 Ratio of predicted to observed change .... 0.017315300 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0008342033 0.0000050000 NO RMS gradient 0.0010571970 0.0001000000 NO MAX gradient 0.0076664187 0.0003000000 NO RMS step 0.0076471911 0.0020000000 NO MAX step 0.0519060365 0.0040000000 NO ........................................................ Max(Bonds) 0.0055 Max(Angles) 0.62 Max(Dihed) 2.97 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3311 -0.000256 -0.0000 1.3311 2. B(C 2,C 1) 1.5217 0.000282 -0.0008 1.5210 3. B(C 3,C 2) 1.5390 -0.000041 0.0001 1.5392 4. B(C 4,C 2) 1.5412 -0.000114 -0.0005 1.5407 5. B(C 5,C 4) 1.5308 0.000428 -0.0002 1.5306 6. B(C 6,C 5) 1.5400 0.000960 0.0001 1.5401 7. B(C 7,C 6) 1.5774 0.001913 -0.0027 1.5747 8. B(C 8,C 6) 1.4929 -0.004024 0.0022 1.4951 9. B(C 9,C 8) 1.4908 -0.005221 0.0008 1.4916 10. B(C 10,C 9) 1.5193 -0.000959 0.0002 1.5195 11. B(C 11,C 10) 1.5230 0.003009 -0.0011 1.5219 12. B(C 12,C 11) 1.5358 -0.002419 0.0006 1.5364 13. B(C 13,C 12) 1.5352 -0.001546 0.0008 1.5360 14. B(C 14,C 12) 1.5305 -0.001146 0.0006 1.5311 15. B(C 15,C 8) 1.4313 -0.001286 0.0001 1.4314 16. B(C 15,C 12) 1.5621 0.003246 -0.0015 1.5606 17. B(C 16,C 15) 1.5454 0.006979 -0.0022 1.5432 18. B(C 17,C 16) 1.5208 -0.002172 0.0004 1.5212 19. B(C 18,C 17) 1.5229 0.000550 -0.0002 1.5228 20. B(C 18,C 6) 1.5459 0.000640 0.0006 1.5465 21. B(C 19,C 18) 1.5275 -0.000397 0.0000 1.5275 22. B(C 19,C 2) 1.5394 -0.000768 0.0003 1.5397 23. B(H 20,C 0) 1.0938 0.000116 -0.0002 1.0936 24. B(H 21,C 0) 1.0911 0.000007 -0.0000 1.0911 25. B(H 22,C 1) 1.0964 0.000065 0.0000 1.0964 26. B(H 23,C 3) 1.0996 0.000010 0.0000 1.0996 27. B(H 24,C 3) 1.1009 0.000098 -0.0000 1.1009 28. B(H 25,C 3) 1.0990 0.000069 -0.0000 1.0990 29. B(H 26,C 4) 1.0997 -0.000025 0.0000 1.0997 30. B(H 27,C 4) 1.1018 0.000021 0.0000 1.1019 31. B(H 28,C 5) 1.0995 0.000062 -0.0000 1.0995 32. B(H 29,C 5) 1.1029 -0.000176 0.0001 1.1030 33. B(H 30,C 7) 1.0979 0.000095 0.0001 1.0980 34. B(H 31,C 7) 1.0989 -0.000268 0.0001 1.0989 35. B(H 32,C 7) 1.0972 -0.000090 0.0001 1.0972 36. B(H 33,C 9) 1.1067 0.000853 -0.0000 1.1066 37. B(H 34,C 9) 1.1021 0.000784 -0.0004 1.1017 38. B(H 35,C 10) 1.1036 -0.000158 0.0000 1.1036 39. B(H 36,C 10) 1.0971 0.000011 0.0000 1.0971 40. B(H 37,C 11) 1.1038 0.000294 -0.0001 1.1037 41. B(H 38,C 11) 1.0991 -0.000035 0.0000 1.0991 42. B(H 39,C 13) 1.0972 0.000098 -0.0000 1.0972 43. B(H 40,C 13) 1.1013 -0.000030 -0.0000 1.1013 44. B(H 41,C 13) 1.0993 0.000038 -0.0000 1.0993 45. B(H 42,C 14) 1.1003 0.000209 -0.0001 1.1001 46. B(H 43,C 14) 1.1011 0.000178 -0.0000 1.1011 47. B(H 44,C 14) 1.0990 0.000141 -0.0000 1.0990 48. B(H 45,C 15) 1.1789 -0.002866 0.0030 1.1818 49. B(H 45,C 8) 1.5022 -0.007666 0.0055 1.5076 0.46 50. B(H 46,C 16) 1.0992 -0.000959 0.0003 1.0995 51. B(H 47,C 16) 1.0940 -0.000252 0.0001 1.0941 52. B(H 48,C 17) 1.1019 0.000098 -0.0002 1.1018 53. B(H 49,C 17) 1.0988 -0.000057 -0.0000 1.0988 54. B(H 50,C 18) 1.1060 -0.000229 0.0001 1.1062 55. B(H 51,C 19) 1.1033 -0.000041 0.0000 1.1033 56. B(H 52,C 19) 1.1021 -0.000084 0.0000 1.1021 57. A(H 20,C 0,H 21) 116.70 0.000068 -0.01 116.70 58. A(C 1,C 0,H 21) 121.03 -0.000036 -0.04 121.00 59. A(C 1,C 0,H 20) 122.26 -0.000032 0.04 122.30 60. A(C 2,C 1,H 22) 115.88 0.000149 -0.17 115.71 61. A(C 0,C 1,C 2) 125.46 -0.000120 0.18 125.64 62. A(C 0,C 1,H 22) 118.63 -0.000026 -0.02 118.61 63. A(C 4,C 2,C 19) 108.81 -0.000017 -0.02 108.79 64. A(C 3,C 2,C 4) 110.50 -0.000204 0.02 110.52 65. A(C 1,C 2,C 4) 110.65 0.000354 0.15 110.80 66. A(C 1,C 2,C 3) 108.20 -0.000020 -0.12 108.08 67. A(C 3,C 2,C 19) 110.63 0.000202 0.02 110.65 68. A(C 1,C 2,C 19) 108.02 -0.000312 -0.05 107.97 69. A(H 24,C 3,H 25) 108.09 0.000183 0.02 108.11 70. A(H 23,C 3,H 25) 107.56 -0.000082 0.01 107.57 71. A(H 23,C 3,H 24) 107.76 -0.000017 -0.02 107.74 72. A(C 2,C 3,H 23) 110.36 -0.000094 0.02 110.38 73. A(C 2,C 3,H 25) 109.96 -0.000111 -0.03 109.93 74. A(C 2,C 3,H 24) 112.93 0.000119 -0.00 112.93 75. A(C 5,C 4,H 26) 108.38 0.000136 -0.07 108.31 76. A(C 2,C 4,H 27) 109.09 0.000137 -0.02 109.07 77. A(C 2,C 4,C 5) 113.64 0.000062 -0.01 113.63 78. A(C 2,C 4,H 26) 109.77 -0.000134 0.04 109.81 79. A(C 5,C 4,H 27) 109.71 -0.000032 0.02 109.73 80. A(H 26,C 4,H 27) 105.98 -0.000188 0.03 106.01 81. A(C 6,C 5,H 28) 110.53 -0.000107 -0.02 110.50 82. A(C 4,C 5,C 6) 111.62 0.000018 0.07 111.69 83. A(C 4,C 5,H 28) 108.63 -0.000217 -0.03 108.61 84. A(C 4,C 5,H 29) 109.92 0.000164 -0.02 109.90 85. A(C 6,C 5,H 29) 108.88 0.000021 0.02 108.90 86. A(H 28,C 5,H 29) 107.16 0.000127 -0.03 107.14 87. A(C 5,C 6,C 18) 109.29 -0.000771 -0.05 109.24 88. A(C 7,C 6,C 18) 111.94 0.000571 0.02 111.96 89. A(C 8,C 6,C 18) 112.74 0.000943 -0.19 112.55 90. A(C 7,C 6,C 8) 97.31 -0.002668 0.50 97.82 91. A(C 5,C 6,C 8) 115.58 0.001371 -0.26 115.31 92. A(C 5,C 6,C 7) 109.51 0.000464 0.04 109.55 93. A(H 30,C 7,H 32) 108.46 0.000791 -0.10 108.35 94. A(C 6,C 7,H 32) 108.06 -0.001618 0.19 108.25 95. A(H 30,C 7,H 31) 108.53 -0.000363 -0.02 108.51 96. A(C 6,C 7,H 31) 113.79 0.000905 -0.11 113.68 97. A(C 6,C 7,H 30) 110.44 0.000108 0.02 110.46 98. A(H 31,C 7,H 32) 107.40 0.000195 0.02 107.42 99. A(C 6,C 8,C 15) 121.84 0.000201 -0.06 121.78 100. A(C 15,C 8,H 45) 47.31 0.000411 0.02 47.33 101. A(C 9,C 8,H 45) 97.80 -0.001814 0.62 98.42 102. A(C 6,C 8,H 45) 120.66 0.001006 -0.52 120.14 103. A(C 6,C 8,C 9) 118.71 0.000174 -0.01 118.70 104. A(C 9,C 8,C 15) 119.35 -0.000412 0.08 119.43 105. A(C 8,C 9,C 10) 114.48 0.001649 -0.01 114.47 106. A(C 10,C 9,H 34) 112.57 0.001046 -0.11 112.45 107. A(H 33,C 9,H 34) 104.96 -0.000141 -0.01 104.95 108. A(C 8,C 9,H 34) 107.21 -0.001244 0.14 107.35 109. A(C 10,C 9,H 33) 110.91 -0.000444 0.07 110.98 110. A(C 8,C 9,H 33) 106.07 -0.001144 -0.07 106.00 111. A(C 9,C 10,C 11) 108.86 -0.000769 0.06 108.92 112. A(C 11,C 10,H 36) 111.74 0.000919 -0.06 111.68 113. A(H 35,C 10,H 36) 105.88 -0.000636 0.06 105.94 114. A(C 9,C 10,H 36) 109.57 0.000090 -0.02 109.55 115. A(C 11,C 10,H 35) 111.33 0.001139 -0.09 111.24 116. A(C 9,C 10,H 35) 109.42 -0.000762 0.05 109.47 117. A(C 10,C 11,C 12) 112.84 0.000222 -0.02 112.82 118. A(H 37,C 11,H 38) 106.73 0.000188 -0.03 106.70 119. A(C 12,C 11,H 38) 108.73 0.000077 -0.04 108.69 120. A(C 10,C 11,H 38) 111.15 -0.000327 0.05 111.20 121. A(C 12,C 11,H 37) 108.75 -0.000627 0.05 108.79 122. A(C 10,C 11,H 37) 108.44 0.000456 -0.01 108.43 123. A(C 11,C 12,C 14) 110.93 0.000144 -0.01 110.92 124. A(C 11,C 12,C 13) 107.53 0.000589 -0.05 107.48 125. A(C 14,C 12,C 15) 109.56 0.000899 -0.06 109.50 126. A(C 13,C 12,C 15) 108.73 0.000797 -0.01 108.72 127. A(C 11,C 12,C 15) 110.48 -0.001573 0.14 110.62 128. A(C 13,C 12,C 14) 109.55 -0.000856 -0.01 109.54 129. A(H 39,C 13,H 41) 106.82 -0.001015 0.06 106.88 130. A(H 40,C 13,H 41) 107.64 0.000187 -0.01 107.63 131. A(C 12,C 13,H 41) 108.80 0.001521 -0.11 108.69 132. A(H 39,C 13,H 40) 108.70 0.000110 0.04 108.74 133. A(C 12,C 13,H 40) 111.44 -0.000908 0.05 111.49 134. A(C 12,C 13,H 39) 113.20 0.000111 -0.03 113.17 135. A(H 43,C 14,H 44) 107.77 -0.000293 0.01 107.77 136. A(H 42,C 14,H 44) 107.48 -0.000411 0.02 107.50 137. A(C 12,C 14,H 44) 110.05 0.000943 -0.07 109.98 138. A(H 42,C 14,H 43) 108.10 0.000007 0.03 108.13 139. A(C 12,C 14,H 43) 111.90 0.000307 -0.03 111.87 140. A(C 12,C 14,H 42) 111.37 -0.000589 0.04 111.41 141. A(C 16,C 15,H 45) 108.18 0.002676 -0.60 107.57 142. A(C 12,C 15,C 16) 115.91 -0.001362 0.05 115.97 143. A(C 12,C 15,H 45) 108.24 0.000752 -0.05 108.18 144. A(C 8,C 15,H 45) 69.50 -0.002767 0.22 69.72 0.25 145. A(C 8,C 15,C 16) 120.57 0.000500 0.04 120.61 146. A(C 8,C 15,C 12) 120.90 0.000717 0.07 120.97 147. A(H 46,C 16,H 47) 106.13 0.000496 -0.09 106.04 148. A(C 15,C 16,C 17) 113.52 -0.002318 0.23 113.75 149. A(C 17,C 16,H 47) 110.33 -0.001292 0.05 110.38 150. A(C 15,C 16,H 47) 108.62 0.001360 0.01 108.63 151. A(C 17,C 16,H 46) 108.97 -0.000705 0.07 109.04 152. A(C 15,C 16,H 46) 109.00 0.002695 -0.30 108.71 153. A(C 16,C 17,C 18) 110.43 0.000587 0.02 110.45 154. A(C 18,C 17,H 49) 109.88 -0.000356 0.04 109.92 155. A(C 16,C 17,H 49) 109.69 0.000146 -0.08 109.61 156. A(C 18,C 17,H 48) 110.22 -0.000076 -0.07 110.15 157. A(H 48,C 17,H 49) 106.05 0.000132 0.03 106.09 158. A(C 16,C 17,H 48) 110.48 -0.000459 0.06 110.53 159. A(C 6,C 18,C 17) 111.10 0.000428 -0.05 111.05 160. A(C 19,C 18,H 50) 107.45 0.000091 -0.01 107.45 161. A(C 17,C 18,H 50) 107.66 0.000431 0.00 107.67 162. A(C 6,C 18,H 50) 105.75 -0.000228 0.05 105.79 163. A(C 17,C 18,C 19) 112.43 -0.000993 0.00 112.43 164. A(C 6,C 18,C 19) 112.05 0.000317 0.00 112.05 165. A(H 51,C 19,H 52) 105.50 -0.000064 0.03 105.53 166. A(C 18,C 19,H 52) 108.11 -0.000295 0.01 108.12 167. A(C 2,C 19,H 52) 109.10 0.000007 0.00 109.10 168. A(C 18,C 19,H 51) 109.74 -0.000170 0.00 109.74 169. A(C 2,C 19,H 51) 109.38 0.000083 -0.03 109.35 170. A(C 2,C 19,C 18) 114.61 0.000398 -0.02 114.59 171. A(C 8,H 45,C 15) 63.19 0.002356 -0.24 62.95 172. D(H 22,C 1,C 0,H 20) -179.54 -0.000024 -0.02 -179.56 173. D(C 2,C 1,C 0,H 21) 178.23 0.000041 -0.21 178.03 174. D(H 22,C 1,C 0,H 21) 0.17 -0.000089 0.03 0.20 175. D(C 2,C 1,C 0,H 20) -1.48 0.000106 -0.26 -1.73 176. D(C 3,C 2,C 1,C 0) -77.16 0.000754 -2.74 -79.90 177. D(C 4,C 2,C 1,H 22) -137.85 0.000830 -2.94 -140.79 178. D(C 19,C 2,C 1,C 0) 163.04 0.000700 -2.67 160.37 179. D(C 4,C 2,C 1,C 0) 44.03 0.000706 -2.70 41.33 180. D(C 3,C 2,C 1,H 22) 100.95 0.000878 -2.97 97.98 181. D(H 24,C 3,C 2,C 19) -59.05 -0.000095 0.06 -58.99 182. D(H 24,C 3,C 2,C 4) 61.53 -0.000118 0.06 61.59 183. D(H 23,C 3,C 2,C 4) -177.80 -0.000126 0.05 -177.75 184. D(H 23,C 3,C 2,C 1) -56.51 0.000171 0.17 -56.34 185. D(H 24,C 3,C 2,C 1) -177.19 0.000179 0.18 -177.01 186. D(H 23,C 3,C 2,C 19) 61.63 -0.000103 0.04 61.68 187. D(H 26,C 4,C 2,C 19) 173.92 -0.000021 -0.04 173.88 188. D(C 5,C 4,C 2,C 1) 170.92 -0.000322 0.03 170.95 189. D(H 26,C 4,C 2,C 3) 52.27 -0.000131 -0.07 52.20 190. D(H 26,C 4,C 2,C 1) -67.55 -0.000202 -0.03 -67.58 191. D(C 5,C 4,C 2,C 19) 52.39 -0.000141 0.02 52.41 192. D(C 5,C 4,C 2,C 3) -69.26 -0.000251 -0.01 -69.27 193. D(H 28,C 5,C 4,H 27) -56.68 0.000205 -0.01 -56.69 194. D(H 28,C 5,C 4,H 26) 58.60 0.000039 0.01 58.61 195. D(C 6,C 5,C 4,H 27) 65.44 -0.000065 -0.01 65.43 196. D(H 28,C 5,C 4,C 2) -179.09 0.000008 0.01 -179.08 197. D(C 6,C 5,C 4,H 26) -179.28 -0.000231 0.01 -179.27 198. D(C 6,C 5,C 4,C 2) -56.98 -0.000262 0.01 -56.97 199. D(C 8,C 6,C 5,C 4) -175.73 0.001716 -0.59 -176.32 200. D(C 7,C 6,C 5,H 29) 171.36 -0.000777 -0.12 171.25 201. D(C 7,C 6,C 5,C 4) -67.11 -0.000545 -0.08 -67.19 202. D(C 7,C 6,C 5,H 28) 53.91 -0.000881 -0.08 53.83 203. D(C 8,C 6,C 5,H 29) 62.75 0.001484 -0.63 62.12 204. D(C 8,C 6,C 5,H 28) -54.71 0.001380 -0.59 -55.30 205. D(H 31,C 7,C 6,C 8) -39.85 0.000137 -0.41 -40.27 206. D(H 31,C 7,C 6,C 5) -160.33 -0.000266 -0.38 -160.71 207. D(H 30,C 7,C 6,C 18) -159.35 0.000271 -0.45 -159.81 208. D(H 30,C 7,C 6,C 8) 82.50 0.000395 -0.51 81.99 209. D(H 31,C 7,C 6,C 18) 78.30 0.000013 -0.36 77.94 210. D(H 30,C 7,C 6,C 5) -37.98 -0.000008 -0.48 -38.46 211. D(C 15,C 8,C 6,C 7) 97.38 0.000684 -0.35 97.03 212. D(C 15,C 8,C 6,C 5) -146.86 0.000156 -0.09 -146.95 213. D(C 9,C 8,C 6,C 18) 156.11 0.000442 -0.33 155.78 214. D(C 9,C 8,C 6,C 7) -86.36 -0.000002 -0.10 -86.46 215. D(C 9,C 8,C 6,C 5) 29.40 -0.000531 0.15 29.56 216. D(C 15,C 8,C 6,C 18) -20.15 0.001128 -0.57 -20.73 217. D(H 33,C 9,C 8,H 45) -165.85 0.000355 0.19 -165.66 218. D(H 33,C 9,C 8,C 15) -120.93 -0.000193 0.60 -120.33 219. D(H 33,C 9,C 8,C 6) 62.71 0.000454 0.36 63.08 220. D(C 10,C 9,C 8,H 45) -43.21 0.000007 0.22 -42.99 221. D(C 10,C 9,C 8,C 15) 1.71 -0.000540 0.63 2.33 222. D(C 10,C 9,C 8,C 6) -174.65 0.000107 0.39 -174.26 223. D(H 35,C 10,C 9,H 33) -164.26 0.000285 -0.27 -164.53 224. D(H 35,C 10,C 9,C 8) 75.76 0.000948 -0.22 75.54 225. D(C 11,C 10,C 9,H 34) -168.87 0.000042 -0.26 -169.14 226. D(C 11,C 10,C 9,H 33) 73.87 -0.000159 -0.23 73.64 227. D(C 11,C 10,C 9,C 8) -46.11 0.000504 -0.18 -46.28 228. D(H 35,C 10,C 9,H 34) -47.00 0.000486 -0.31 -47.31 229. D(H 37,C 11,C 10,H 35) -176.00 0.000865 -0.22 -176.22 230. D(H 37,C 11,C 10,C 9) -55.29 0.000128 -0.18 -55.47 231. D(H 37,C 11,C 10,H 36) 65.85 0.000311 -0.20 65.65 232. D(C 12,C 11,C 10,H 36) -173.62 -0.000025 -0.16 -173.77 233. D(C 12,C 11,C 10,H 35) -55.46 0.000529 -0.18 -55.64 234. D(C 12,C 11,C 10,C 9) 65.24 -0.000208 -0.14 65.10 235. D(C 14,C 12,C 11,H 38) -39.18 0.000551 -0.10 -39.27 236. D(C 14,C 12,C 11,H 37) -155.03 0.000626 -0.06 -155.09 237. D(C 14,C 12,C 11,C 10) 84.61 0.000340 -0.07 84.54 238. D(C 13,C 12,C 11,H 38) 80.60 -0.000043 -0.15 80.45 239. D(C 13,C 12,C 11,H 37) -35.26 0.000032 -0.12 -35.37 240. D(C 13,C 12,C 11,C 10) -155.61 -0.000253 -0.13 -155.74 241. D(H 40,C 13,C 12,C 15) -49.44 0.000785 0.11 -49.32 242. D(H 40,C 13,C 12,C 14) -169.15 -0.000280 0.20 -168.95 243. D(H 40,C 13,C 12,C 11) 70.20 -0.000313 0.25 70.45 244. D(H 39,C 13,C 12,C 15) 73.45 0.000318 0.19 73.64 245. D(H 39,C 13,C 12,C 14) -46.26 -0.000747 0.27 -45.99 246. D(H 39,C 13,C 12,C 11) -166.91 -0.000780 0.32 -166.59 247. D(H 43,C 14,C 12,C 15) 67.76 -0.000811 0.00 67.76 248. D(H 43,C 14,C 12,C 13) -173.05 0.000189 -0.05 -173.09 249. D(H 43,C 14,C 12,C 11) -54.49 0.000465 -0.12 -54.61 250. D(H 42,C 14,C 12,C 15) -53.36 -0.000619 -0.05 -53.41 251. D(H 42,C 14,C 12,C 13) 65.83 0.000381 -0.10 65.74 252. D(H 42,C 14,C 12,C 11) -175.61 0.000657 -0.17 -175.78 253. D(C 16,C 15,C 12,C 14) 66.98 0.000219 -0.02 66.97 254. D(C 16,C 15,C 12,C 13) -52.72 0.000247 0.04 -52.68 255. D(C 8,C 15,C 12,C 14) -131.26 -0.000198 0.54 -130.72 256. D(C 8,C 15,C 12,C 13) 109.04 -0.000171 0.59 109.63 257. D(C 8,C 15,C 12,C 11) -8.74 -0.000453 0.57 -8.17 258. D(C 16,C 15,C 8,H 45) -99.55 -0.001574 0.62 -98.94 259. D(C 16,C 15,C 8,C 9) -171.68 0.000534 -0.32 -172.00 260. D(C 16,C 15,C 8,C 6) 4.56 -0.000136 -0.07 4.49 261. D(C 16,C 15,C 12,C 11) -170.50 -0.000035 0.02 -170.48 262. D(C 12,C 15,C 8,H 45) 99.53 -0.000804 0.04 99.57 263. D(C 12,C 15,C 8,C 9) 27.41 0.001304 -0.90 26.51 264. D(C 12,C 15,C 8,C 6) -156.35 0.000634 -0.65 -157.01 265. D(H 46,C 16,C 15,H 45) 27.71 0.000546 0.78 28.49 0.28 266. D(H 46,C 16,C 15,C 12) -94.01 -0.001574 1.29 -92.72 267. D(H 46,C 16,C 15,C 8) 104.17 -0.001201 0.73 104.90 268. D(C 17,C 16,C 15,H 45) -93.94 0.001058 0.75 -93.19 0.29 269. D(C 17,C 16,C 15,C 12) 144.34 -0.001061 1.25 145.59 270. D(C 17,C 16,C 15,C 8) -17.49 -0.000689 0.70 -16.79 271. D(H 48,C 17,C 16,H 47) 45.85 -0.000471 -0.39 45.46 272. D(H 48,C 17,C 16,H 46) 161.99 -0.001011 -0.43 161.56 273. D(H 48,C 17,C 16,C 15) -76.33 0.000373 -0.60 -76.94 274. D(C 18,C 17,C 16,H 47) 168.05 -0.000480 -0.43 167.61 275. D(C 18,C 17,C 16,H 46) -75.81 -0.001020 -0.47 -76.28 276. D(C 18,C 17,C 16,C 15) 45.86 0.000364 -0.64 45.22 277. D(C 19,C 18,C 17,H 49) 49.63 -0.000558 0.11 49.74 278. D(C 19,C 18,C 17,H 48) -66.89 -0.000464 0.09 -66.81 279. D(C 19,C 18,C 17,C 16) 170.76 -0.000229 0.05 170.81 280. D(C 6,C 18,C 17,H 49) 176.11 -0.000572 0.08 176.19 281. D(C 6,C 18,C 17,H 48) 59.59 -0.000478 0.06 59.65 282. D(C 6,C 18,C 17,C 16) -62.76 -0.000243 0.02 -62.73 283. D(C 19,C 18,C 6,C 8) 175.66 -0.001870 0.59 176.24 284. D(C 19,C 18,C 6,C 7) 67.14 0.000529 0.07 67.21 285. D(C 19,C 18,C 6,C 5) -54.35 0.000098 0.03 -54.32 286. D(C 17,C 18,C 6,C 8) 48.96 -0.001134 0.62 49.58 287. D(C 17,C 18,C 6,C 7) -59.55 0.001266 0.10 -59.46 288. D(C 17,C 18,C 6,C 5) 178.95 0.000834 0.06 179.01 289. D(C 2,C 19,C 18,H 50) -61.63 0.000193 0.01 -61.62 290. D(C 2,C 19,C 18,C 17) -179.92 0.000182 0.01 -179.91 291. D(C 2,C 19,C 18,C 6) 54.11 0.000145 0.07 54.18 292. D(H 51,C 19,C 2,C 4) 72.52 0.000324 -0.11 72.41 293. D(H 51,C 19,C 2,C 3) -165.90 0.000187 -0.09 -165.99 294. D(H 51,C 19,C 2,C 1) -47.65 0.000090 -0.25 -47.89 295. D(C 18,C 19,C 2,C 4) -51.18 0.000193 -0.08 -51.26 296. D(C 18,C 19,C 2,C 3) 70.40 0.000056 -0.06 70.34 297. D(H 51,C 19,C 18,C 6) -69.41 -0.000122 0.12 -69.29 298. D(C 18,C 19,C 2,C 1) -171.35 -0.000041 -0.22 -171.57 299. D(H 51,C 19,C 18,H 50) 174.85 -0.000075 0.06 174.92 300. D(H 51,C 19,C 18,C 17) 56.57 -0.000086 0.06 56.62 301. D(C 8,H 45,C 15,C 16) 116.66 -0.000634 0.23 116.90 302. D(C 8,H 45,C 15,C 12) -117.00 -0.000090 -0.13 -117.13 303. D(C 15,H 45,C 8,C 9) 123.15 0.001066 -0.52 122.63 304. D(C 15,H 45,C 8,C 6) -106.71 0.000368 -0.34 -107.04 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 0.748 %) Internal coordinates : 0.000 s ( 0.017 %) B/P matrices and projection : 0.012 s ( 3.882 %) Hessian update/contruction : 0.273 s (91.534 %) Making the step : 0.008 s ( 2.541 %) Converting the step to Cartesian: 0.001 s ( 0.266 %) Storing new data : 0.000 s ( 0.018 %) Checking convergence : 0.000 s ( 0.016 %) Final printing : 0.003 s ( 0.978 %) Total time : 0.298 s Time for energy+gradient : 78.006 s Time for complete geometry iter : 1099.107 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.575313 -0.124918 -1.515256 C 4.473475 -0.869510 -1.457354 C 3.310740 -0.658908 -0.499723 C 3.701156 -1.255588 0.864302 C 2.982070 0.839773 -0.359549 C 1.689457 1.114814 0.412643 C 0.480901 0.409773 -0.231038 C 0.181160 1.054959 -1.635869 C -0.840130 0.693519 0.409032 C -1.043967 2.011418 1.077229 C -2.366963 2.146390 1.812340 C -3.484595 1.634920 0.914809 C -3.373893 0.130399 0.623897 C -4.109651 -0.139558 -0.697153 C -4.015670 -0.691840 1.744771 C -1.879697 -0.289158 0.459885 C -1.633106 -1.721477 -0.058860 C -0.407530 -1.847332 -0.951127 C 0.773521 -1.104816 -0.340730 C 2.081866 -1.384270 -1.077952 H 5.726036 0.746787 -0.872387 H 6.379085 -0.364128 -2.213206 H 4.388797 -1.734831 -2.125314 H 3.973958 -2.315209 0.754892 H 2.891411 -1.192754 1.607521 H 4.576584 -0.727516 1.267517 H 3.807000 1.355862 0.152761 H 2.918729 1.289825 -1.363309 H 1.526943 2.201586 0.448869 H 1.792951 0.766800 1.454154 H 0.330886 2.142043 -1.598845 H -0.834172 0.855012 -2.005712 H 0.885071 0.633857 -2.364598 H -0.953544 2.774419 0.280784 H -0.177433 2.183503 1.735409 H -2.322035 1.578853 2.757734 H -2.523403 3.194277 2.097211 H -3.444447 2.185761 -0.040790 H -4.471442 1.836908 1.354611 H -4.292711 -1.205906 -0.879269 H -3.561514 0.277173 -1.556636 H -5.092647 0.351123 -0.659575 H -3.875437 -1.770813 1.582078 H -3.598124 -0.436933 2.731201 H -5.097335 -0.500622 1.778751 H -1.352574 -0.195548 1.513521 H -1.519608 -2.394171 0.803441 H -2.527701 -2.059533 -0.590356 H -0.621488 -1.456872 -1.958924 H -0.154885 -2.908518 -1.083068 H 0.895098 -1.463948 0.698411 H 1.971711 -1.123685 -2.144342 H 2.261785 -2.471393 -1.056831 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.535815 -0.236060 -2.863420 1 C 6.0000 0 12.011 8.453643 -1.643135 -2.753999 2 C 6.0000 0 12.011 6.256393 -1.245155 -0.944339 3 C 6.0000 0 12.011 6.994171 -2.372717 1.633294 4 C 6.0000 0 12.011 5.635296 1.586941 -0.679449 5 C 6.0000 0 12.011 3.192611 2.106693 0.779781 6 C 6.0000 0 12.011 0.908770 0.774360 -0.436599 7 C 6.0000 0 12.011 0.342344 1.993584 -3.091344 8 C 6.0000 0 12.011 -1.587616 1.310562 0.772959 9 C 6.0000 0 12.011 -1.972812 3.801028 2.035668 10 C 6.0000 0 12.011 -4.472911 4.056089 3.424825 11 C 6.0000 0 12.011 -6.584931 3.089552 1.728739 12 C 6.0000 0 12.011 -6.375733 0.246418 1.178995 13 C 6.0000 0 12.011 -7.766114 -0.263727 -1.317428 14 C 6.0000 0 12.011 -7.588517 -1.307388 3.297139 15 C 6.0000 0 12.011 -3.552112 -0.546430 0.869057 16 C 6.0000 0 12.011 -3.086123 -3.253120 -0.111229 17 C 6.0000 0 12.011 -0.770121 -3.490952 -1.797370 18 C 6.0000 0 12.011 1.461744 -2.087800 -0.643887 19 C 6.0000 0 12.011 3.934157 -2.615890 -2.037033 20 H 1.0000 0 1.008 10.820640 1.411223 -1.648572 21 H 1.0000 0 1.008 12.054723 -0.688102 -4.182354 22 H 1.0000 0 1.008 8.293625 -3.278355 -4.016261 23 H 1.0000 0 1.008 7.509692 -4.375110 1.426539 24 H 1.0000 0 1.008 5.463975 -2.253978 3.037775 25 H 1.0000 0 1.008 8.648490 -1.374806 2.395259 26 H 1.0000 0 1.008 7.194187 2.562207 0.288676 27 H 1.0000 0 1.008 5.515598 2.437417 -2.576280 28 H 1.0000 0 1.008 2.885504 4.160394 0.848239 29 H 1.0000 0 1.008 3.388186 1.449042 2.747954 30 H 1.0000 0 1.008 0.625284 4.047874 -3.021380 31 H 1.0000 0 1.008 -1.576357 1.615738 -3.790247 32 H 1.0000 0 1.008 1.672541 1.197817 -4.468443 33 H 1.0000 0 1.008 -1.801937 5.242891 0.530605 34 H 1.0000 0 1.008 -0.335300 4.126222 3.279448 35 H 1.0000 0 1.008 -4.388009 2.983600 5.211362 36 H 1.0000 0 1.008 -4.768541 6.036309 3.963154 37 H 1.0000 0 1.008 -6.509062 4.130490 -0.077082 38 H 1.0000 0 1.008 -8.449800 3.471253 2.559845 39 H 1.0000 0 1.008 -8.112047 -2.278832 -1.661577 40 H 1.0000 0 1.008 -6.730285 0.523781 -2.941616 41 H 1.0000 0 1.008 -9.623708 0.663527 -1.246417 42 H 1.0000 0 1.008 -7.323515 -3.346352 2.989694 43 H 1.0000 0 1.008 -6.799470 -0.825684 5.161222 44 H 1.0000 0 1.008 -9.632568 -0.946039 3.361353 45 H 1.0000 0 1.008 -2.555995 -0.369533 2.860140 46 H 1.0000 0 1.008 -2.871644 -4.524328 1.518283 47 H 1.0000 0 1.008 -4.776664 -3.891952 -1.115612 48 H 1.0000 0 1.008 -1.174443 -2.753089 -3.701830 49 H 1.0000 0 1.008 -0.292691 -5.496302 -2.046702 50 H 1.0000 0 1.008 1.691491 -2.766461 1.319806 51 H 1.0000 0 1.008 3.725994 -2.123457 -4.052220 52 H 1.0000 0 1.008 4.274153 -4.670256 -1.997121 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331095708194 0.00000000 0.00000000 C 2 1 0 1.520974473371 125.64309026 0.00000000 C 3 2 1 1.539160176354 108.08249557 280.09702046 C 3 2 1 1.540686846291 110.79679615 41.32911680 C 5 3 2 1.530612969298 113.63132381 170.95198311 C 6 5 3 1.540134994927 111.68989815 303.03450453 C 7 6 5 1.574692952922 109.55193196 292.80512560 C 7 6 5 1.495100317250 115.31180472 183.68220849 C 9 7 6 1.491607106895 118.69906779 29.55505916 C 10 9 7 1.519514037685 114.46786667 185.74023882 C 11 10 9 1.521927691780 108.91876286 313.71671698 C 12 11 10 1.536381927936 112.82076448 65.10291637 C 13 12 11 1.536030634265 107.48398773 204.26247812 C 13 12 11 1.531115136729 110.92011550 84.53967743 C 9 7 6 1.431411741915 121.77725144 213.04689708 C 16 9 7 1.543191275628 120.61015847 4.48794929 C 17 16 9 1.521189143268 113.74727973 343.21394396 C 18 17 16 1.522760130124 110.45136768 45.22082866 C 19 18 17 1.527532396788 112.43548415 170.81053895 H 1 2 3 1.093557449029 122.30435803 358.26533391 H 1 2 3 1.091056648991 120.99698431 178.02586235 H 2 1 3 1.096413236034 118.61423563 182.17438251 H 4 3 2 1.099630897746 110.38416985 303.65555708 H 4 3 2 1.100912962817 112.92854173 182.98830076 H 4 3 2 1.099006615719 109.93304695 62.16814257 H 5 3 2 1.099689542455 109.80787833 292.42215460 H 5 3 2 1.101858957229 109.06825863 48.18793916 H 6 5 3 1.099452729455 108.60688459 180.91625948 H 6 5 3 1.102982837857 109.90392591 64.00963024 H 8 7 6 1.097970200141 110.46404928 321.54200321 H 8 7 6 1.098937765967 113.67590548 199.29072338 H 8 7 6 1.097206916142 108.24962189 80.02921769 H 10 9 7 1.106648771203 105.99833408 63.07565768 H 10 9 7 1.101678536934 107.34696477 311.31404083 H 11 10 9 1.103579155653 109.46977968 75.54341281 H 11 10 9 1.097129817679 109.54838245 191.30000663 H 12 11 10 1.103724480033 108.43044819 304.52897217 H 12 11 10 1.099131960255 111.19852801 187.51872802 H 14 13 12 1.097166405680 113.17177859 193.41185276 H 14 13 12 1.101285952708 111.48718650 70.45129602 H 14 13 12 1.099300876098 108.69169756 311.97719634 H 15 13 12 1.100144346610 111.40736629 184.22202779 H 15 13 12 1.101075230894 111.87393241 305.39249655 H 15 13 12 1.098962550174 109.98381011 65.12929682 H 16 9 7 1.181850081059 69.71910008 103.42627028 H 17 16 9 1.099527878405 108.70628694 104.89888986 H 17 16 9 1.094107688632 108.62789487 219.86077886 H 18 17 16 1.101767476201 110.53340324 283.06242338 H 18 17 16 1.098795879135 109.60796996 166.47772587 H 19 18 17 1.106151930123 107.66793282 52.64758412 H 20 19 18 1.103280579549 109.74040259 56.62323456 H 20 19 18 1.102113608558 108.12138596 301.99004652 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515406346524 0.00000000 0.00000000 C 2 1 0 2.874225211356 125.64309026 0.00000000 C 3 2 1 2.908591209547 108.08249557 280.09702046 C 3 2 1 2.911476197625 110.79679615 41.32911680 C 5 3 2 2.892439329000 113.63132381 170.95198311 C 6 5 3 2.910433349681 111.68989815 303.03450453 C 7 6 5 2.975738426039 109.55193196 292.80512560 C 7 6 5 2.825330142341 115.31180472 183.68220849 C 9 7 6 2.818728931443 118.69906779 29.55505916 C 10 9 7 2.871465387873 114.46786667 185.74023882 C 11 10 9 2.876026533095 108.91876286 313.71671698 C 12 11 10 2.903341080905 112.82076448 65.10291637 C 13 12 11 2.902677232075 107.48398773 204.26247812 C 13 12 11 2.893388287920 110.92011550 84.53967743 C 9 7 6 2.704976177098 121.77725144 213.04689708 C 16 9 7 2.916208883194 120.61015847 4.48794929 C 17 16 9 2.874630878670 113.74727973 343.21394396 C 18 17 16 2.877599613588 110.45136768 45.22082866 C 19 18 17 2.886617890621 112.43548415 170.81053895 H 1 2 3 2.066524090374 122.30435803 358.26533391 H 1 2 3 2.061798263186 120.99698431 178.02586235 H 2 1 3 2.071920745711 118.61423563 182.17438251 H 4 3 2 2.078001245138 110.38416985 303.65555708 H 4 3 2 2.080423997007 112.92854173 182.98830076 H 4 3 2 2.076821523077 109.93304695 62.16814257 H 5 3 2 2.078112067577 109.80787833 292.42215460 H 5 3 2 2.082211667370 109.06825863 48.18793916 H 6 5 3 2.077664555863 108.60688459 180.91625948 H 6 5 3 2.084335493965 109.90392591 64.00963024 H 8 7 6 2.074862981474 110.46404928 321.54200321 H 8 7 6 2.076691415901 113.67590548 199.29072338 H 8 7 6 2.073420583753 108.24962189 80.02921769 H 10 9 7 2.091263104013 105.99833408 63.07565768 H 10 9 7 2.081870722425 107.34696477 311.31404083 H 11 10 9 2.085462371289 109.46977968 75.54341281 H 11 10 9 2.073274888773 109.54838245 191.30000663 H 12 11 10 2.085736994567 108.43044819 304.52897217 H 12 11 10 2.077058389922 111.19852801 187.51872802 H 14 13 12 2.073344030074 113.17177859 193.41185276 H 14 13 12 2.081128845753 111.48718650 70.45129602 H 14 13 12 2.077377594605 108.69169756 311.97719634 H 15 13 12 2.078971522874 111.40736629 184.22202779 H 15 13 12 2.080730639234 111.87393241 305.39249655 H 15 13 12 2.076738251265 109.98381011 65.12929682 H 16 9 7 2.233372984553 69.71910008 103.42627028 H 17 16 9 2.077806566796 108.70628694 104.89888986 H 17 16 9 2.067563892531 108.62789487 219.86077886 H 18 17 16 2.082038793281 110.53340324 283.06242338 H 18 17 16 2.076423288647 109.60796996 166.47772587 H 19 18 17 2.090324210441 107.66793282 52.64758412 H 20 19 18 2.084898144221 109.74040259 56.62323456 H 20 19 18 2.082692888643 108.12138596 301.99004652 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19172 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43582 la=0 lb=0: 6659 shell pairs la=1 lb=0: 7332 shell pairs la=1 lb=1: 2042 shell pairs la=2 lb=0: 1946 shell pairs la=2 lb=1: 1049 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1736.706007485873 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.710e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554511 Total number of batches ... 8686 Average number of points per batch ... 63 Average number of grid points per atom ... 10462 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57778 Total number of batches ... 481 Average number of points per batch ... 120 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124956 Total number of batches ... 1006 Average number of points per batch ... 124 Average number of grid points per atom ... 2358 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243097 Total number of batches ... 1928 Average number of points per batch ... 126 Average number of grid points per atom ... 4587 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7685141013284920 0.00e+00 5.50e-05 3.18e-03 1.27e-02 0.700 5.6 2 -780.7688571558105650 -3.43e-04 5.03e-05 3.09e-03 1.06e-02 0.700 2.2 ***Turning on AO-DIIS*** 3 -780.7691476475056334 -2.90e-04 4.59e-05 3.01e-03 8.47e-03 0.700 2.1 4 -780.7693789569002547 -2.31e-04 1.24e-04 8.26e-03 6.42e-03 0.000 2.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7700455816939211 -6.67e-04 1.44e-05 7.28e-04 8.25e-04 2.3 *** Restarting incremental Fock matrix formation *** 6 -780.7700523177845753 -6.74e-06 8.94e-06 3.49e-04 1.78e-04 5.6 7 -780.7700540263645053 -1.71e-06 4.88e-06 1.96e-04 5.73e-05 3.0 8 -780.7700542337843217 -2.07e-07 1.82e-06 1.08e-04 2.18e-05 2.8 9 -780.7700542443203631 -1.05e-08 8.20e-07 3.99e-05 1.27e-05 2.5 10 -780.7700542668899288 -2.26e-08 1.80e-07 6.47e-06 9.48e-07 2.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.744 sec) Old exchange energy : -62.124479605 Eh New exchange energy : -62.124419820 Eh Exchange energy change after final integration : 0.000059785 Eh Total energy after final integration : -780.769994482 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.76999448191214 Eh -21245.83167 eV Components: Nuclear Repulsion : 1736.70600748587276 Eh 47258.17302 eV Electronic Energy : -2517.47606175276269 Eh -68504.00632 eV One Electron Energy: -4482.43283869969946 Eh -121973.19854 eV Two Electron Energy: 1964.95677694693700 Eh 53469.19222 eV Virial components: Potential Energy : -1551.97908616687369 Eh -42231.49794 eV Kinetic Energy : 771.20909168496155 Eh 20985.66628 eV Virial Ratio : 2.01239729004758 DFT components: N(Alpha) : 76.000038977312 electrons N(Beta) : 76.000038977312 electrons N(Total) : 152.000077954623 electrons E(XC) : -58.014683428293 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.2570e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.4739e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7985e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 8.2492e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.4828e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.9620e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 38 sec Finished LeanSCF after 39.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 99.0 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1592, -0.0039, -0.0384) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.769994481912 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.2 sec) XC gradient ... done ( 5.2 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000315875 -0.000802497 0.000662255 2 C : -0.000119029 0.000090395 -0.000610105 3 C : -0.000055310 -0.000560930 0.000505801 4 C : 0.000335965 0.000646146 0.000177811 5 C : -0.000339450 0.000007213 -0.000638537 6 C : 0.000610435 0.000263289 0.000209058 7 C : -0.000111479 -0.002246133 0.005660241 8 C : -0.002879307 0.001677901 -0.000987547 9 C : -0.000598531 0.000609891 -0.000014030 10 C : -0.000947516 -0.005190970 0.001873261 11 C : 0.000328228 0.001116396 0.000252712 12 C : -0.000284342 -0.002378211 -0.001779983 13 C : -0.003169815 -0.000424985 -0.002518825 14 C : -0.000527859 0.000968488 0.002247428 15 C : -0.000641600 0.001737976 -0.001342021 16 C : 0.004582580 0.004107604 0.006856146 17 C : -0.000691757 -0.005463251 -0.000315438 18 C : -0.001357105 -0.000191117 0.000696049 19 C : 0.000336373 0.000177287 0.000208030 20 C : 0.000136881 0.000162850 0.000315888 21 H : 0.000014870 0.000036969 0.000109648 22 H : -0.000010905 -0.000043086 -0.000002073 23 H : -0.000386486 0.000622711 -0.000767672 24 H : -0.000011367 -0.000006551 -0.000011589 25 H : -0.000072512 -0.000030325 0.000050617 26 H : 0.000104889 0.000015401 -0.000074497 27 H : -0.000041469 0.000015135 -0.000020924 28 H : 0.000064888 0.000148841 0.000057644 29 H : -0.000131566 0.000031640 0.000008390 30 H : 0.000129681 -0.000211535 -0.000242113 31 H : -0.000049162 0.000081616 0.000037648 32 H : 0.000230760 0.000392800 -0.000178519 33 H : 0.000169640 -0.000597600 0.000618714 34 H : -0.000168749 0.000280359 -0.000742218 35 H : 0.000980377 -0.000601751 -0.000048987 36 H : 0.001234717 0.000667747 0.000195313 37 H : 0.000202407 -0.000111364 0.000565242 38 H : 0.000032132 -0.000617497 -0.000634478 39 H : 0.000190040 0.000006680 0.000350756 40 H : 0.000029319 -0.000043729 -0.000283297 41 H : 0.000319630 0.000056473 0.000269879 42 H : -0.000341079 -0.000589080 -0.000567069 43 H : 0.000139968 -0.000140536 -0.000126261 44 H : -0.000083683 -0.000056550 0.000209192 45 H : -0.000170439 -0.000341109 0.000376485 46 H : 0.001162966 0.007309670 -0.007735062 47 H : 0.001090527 -0.000758702 -0.001753281 48 H : 0.000666436 -0.000027365 -0.000672641 49 H : -0.000549339 0.000029103 0.000048411 50 H : 0.000340074 0.000178623 -0.000371758 51 H : 0.000064264 0.000307327 -0.000106744 52 H : 0.000040083 -0.000364010 -0.000055699 53 H : -0.000114148 0.000052354 0.000038750 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0001414805 -0.0007618210 0.0003338737 Norm of the Cartesian gradient ... 0.0192793456 RMS gradient ... 0.0015289516 MAX gradient ... 0.0077350623 ------- TIMINGS ------- Total SCF gradient time .... 23.313 sec Densities .... 0.003 sec ( 0.0%) One electron gradient .... 0.161 sec ( 0.7%) RI-J Coulomb gradient .... 0.693 sec ( 3.0%) COSX gradient .... 17.210 sec ( 73.8%) XC gradient .... 5.246 sec ( 22.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 108.6 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.769994482 Eh Current gradient norm .... 0.019279346 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.004355517 -0.002410773 0.001795108 0.002366485 0.002885889 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00435552 and components: 1. 0.00017712 2. 0.00122406 3. 0.00014945 4. 0.00116784 5. 0.00148815 6. 0.00475664 7. -0.03503644 8. 0.05583120 9. 0.02414782 10. -0.00059491 11. -0.00517414 12. -0.00104895 13. 0.00785356 14. 0.00343060 15. -0.03742371 16. -0.03383189 17. -0.01745342 18. -0.00281951 19. -0.00065318 20. 0.00025128 21. -0.00131867 22. -0.00070678 23. 0.00047855 24. 0.00000089 25. 0.00018304 26. 0.00004048 27. -0.00010810 28. -0.00010423 29. 0.00028080 30. -0.00076918 31. -0.00035693 32. 0.00095480 33. 0.00206222 34. -0.00041938 35. -0.00092340 36. -0.00159521 37. -0.00698046 38. 0.00106131 39. 0.00011697 40. -0.00105746 41. 0.00001470 42. -0.00042008 43. -0.00059951 44. -0.00084286 45. -0.00071073 46. -0.00028000 47. 0.00001662 48. 0.15095428 49. -0.46111682 50. 0.00236889 51. -0.00049945 52. -0.00137082 53. -0.00012507 54. 0.00214449 55. -0.00091310 56. 0.00030656 57. 0.00050544 58. 0.00116017 59. -0.00166825 60. 0.00310918 61. -0.00411968 62. 0.00112965 63. -0.00057968 64. -0.00043285 65. -0.00120434 66. 0.00112821 67. -0.00121370 68. 0.00235115 69. -0.00188665 70. -0.00029498 71. 0.00103529 72. 0.00002654 73. 0.00042792 74. 0.00062164 75. 0.00168970 76. 0.00035638 77. 0.00187919 78. -0.00233232 79. -0.00084917 80. -0.00094893 81. -0.00183736 82. 0.00099363 83. -0.00442612 84. -0.00155220 85. 0.00649975 86. 0.00024858 87. -0.01832212 88. 0.00737311 89. -0.01951143 90. 0.06578628 91. -0.02679360 92. 0.00112874 93. -0.01932341 94. 0.03037069 95. -0.00564812 96. -0.01746738 97. 0.00547688 98. 0.00620956 99. -0.01540729 100. 0.14685410 101. 0.05834013 102. -0.14262408 103. -0.01181197 104. 0.03054490 105. -0.00726229 106. -0.01749533 107. 0.01547601 108. 0.01248376 109. 0.00171353 110. -0.00194723 111. 0.00698588 112. -0.00340419 113. -0.00185204 114. 0.00145957 115. 0.00127120 116. -0.00482746 117. 0.00385200 118. 0.00197135 119. -0.00554046 120. -0.00012278 121. -0.00336577 122. 0.00309168 123. 0.00494520 124. -0.00888837 125. 0.01506585 126. -0.02309801 127. 0.01180363 128. -0.00104017 129. 0.00370099 130. 0.00067609 131. -0.00749040 132. 0.00370959 133. -0.00132999 134. 0.00090296 135. -0.00106906 136. -0.00048178 137. -0.00505412 138. 0.00209722 139. 0.00063521 140. 0.00378739 141. -0.02178117 142. 0.00748731 143. 0.08371045 144. -0.25341811 145. 0.01832575 146. 0.03428150 147. 0.00346648 148. 0.00005007 149. 0.01458120 150. -0.01263368 151. -0.00055935 152. -0.00485712 153. -0.01533655 154. 0.00522272 155. -0.00324301 156. 0.00682867 157. 0.00455047 158. 0.00287063 159. -0.00137713 160. -0.00636930 161. -0.00626182 162. 0.00409167 163. 0.00412104 164. 0.00504412 165. 0.00173761 166. 0.00148104 167. -0.00062862 168. 0.00051595 169. 0.00377203 170. -0.00628120 171. 0.10656401 172. 0.00032158 173. 0.00453749 174. -0.00024491 175. 0.00510398 176. 0.06768086 177. 0.07177002 178. 0.06716025 179. 0.06712838 180. 0.07232251 181. -0.00498970 182. -0.00679854 183. -0.00502762 184. -0.00605666 185. -0.00782758 186. -0.00321877 187. -0.00566764 188. -0.00563060 189. -0.00351325 190. -0.00386355 191. -0.00743469 192. -0.00528030 193. 0.00143247 194. 0.00078183 195. -0.00323916 196. 0.00028354 197. -0.00388980 198. -0.00438809 199. -0.05257314 200. 0.01168447 201. 0.01476473 202. 0.00855071 203. -0.05565340 204. -0.05878716 205. -0.03837432 206. -0.04081783 207. -0.03912206 208. -0.05419724 209. -0.02329913 210. -0.05664076 211. -0.00154243 212. 0.02877973 213. 0.02248660 214. 0.05931458 215. 0.08963674 216. -0.03837041 217. -0.05176079 218. 0.15236753 219. 0.09475185 220. -0.05560083 221. 0.14852749 222. 0.09091181 223. -0.02594541 224. -0.01957251 225. -0.01952325 226. -0.02889229 227. -0.02251939 228. -0.01657637 229. -0.02120378 230. -0.02182257 231. -0.01747801 232. -0.01714272 233. -0.02086850 234. -0.02148728 235. -0.02498001 236. -0.02249772 237. -0.02654571 238. -0.02888838 239. -0.02640608 240. -0.03045408 241. 0.01789122 242. 0.01410570 243. 0.01406350 244. 0.02243851 245. 0.01865299 246. 0.01861080 247. 0.00961110 248. -0.01011796 249. -0.01870602 250. 0.00379880 251. -0.01593026 252. -0.02451832 253. -0.05063049 254. -0.04438412 255. 0.15566828 256. 0.16191464 257. 0.17974379 258. 0.16700949 259. -0.02305540 260. 0.03663658 261. -0.02655498 262. -0.04709267 263. -0.23715756 264. -0.17746558 265. 0.27662976 266. 0.17890718 267. -0.02980564 268. 0.28084258 269. 0.18312000 270. -0.02559282 271. 0.00905163 272. 0.02114296 273. 0.01454828 274. 0.00925091 275. 0.02134224 276. 0.01474756 277. -0.02433746 278. -0.03698223 279. -0.03490084 280. -0.01545814 281. -0.02810291 282. -0.02602152 283. 0.04423846 284. -0.02942266 285. -0.02310914 286. 0.03588574 287. -0.03777538 288. -0.03146186 289. 0.01509643 290. 0.02445751 291. 0.01895741 292. 0.00271212 293. 0.00103134 294. 0.00312257 295. 0.00364408 296. 0.00196330 297. 0.01817216 298. 0.00405452 299. 0.01431119 300. 0.02367226 301. -0.02020229 302. 0.02939591 303. -0.07974681 304. -0.14059421 Lambda that maximizes along the TS mode: 0.00034017 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00196814 step = -0.05044264 In cycle 2: lambdaN = -0.00162025 step = -0.00034789 In cycle 3: lambdaN = -0.00123455 step = -0.00038569 In cycle 4: lambdaN = -0.00106247 step = -0.00017209 In cycle 5: lambdaN = -0.00104726 step = -0.00001520 In cycle 6: lambdaN = -0.00104717 step = -0.00000009 In cycle 7: lambdaN = -0.00104717 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0510 fct2 99990.0524 fct3 0.0000 lambda1 -0.0524 lambda2 -99990.0524 Using lambda anyway Hessian diagonal increased by 0.0026 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00174474 and components: 1. 0.00017712 2. 0.00122406 3. 0.00014945 4. 0.00116784 5. 0.00148815 6. 0.00475664 7. -0.03503644 8. 0.05583120 9. 0.02414782 10. -0.00059491 11. -0.00517414 12. -0.00104895 13. 0.00785356 14. 0.00343060 15. -0.03742371 16. -0.03383189 17. -0.01745342 18. -0.00281951 19. -0.00065318 20. 0.00025128 21. -0.00131867 22. -0.00070678 23. 0.00047855 24. 0.00000089 25. 0.00018304 26. 0.00004048 27. -0.00010810 28. -0.00010423 29. 0.00028080 30. -0.00076918 31. -0.00035693 32. 0.00095480 33. 0.00206222 34. -0.00041938 35. -0.00092340 36. -0.00159521 37. -0.00698046 38. 0.00106131 39. 0.00011697 40. -0.00105746 41. 0.00001470 42. -0.00042008 43. -0.00059951 44. -0.00084286 45. -0.00071073 46. -0.00028000 47. 0.00001662 48. 0.15095428 49. -0.46111682 50. 0.00236889 51. -0.00049945 52. -0.00137082 53. -0.00012507 54. 0.00214449 55. -0.00091310 56. 0.00030656 57. 0.00050544 58. 0.00116017 59. -0.00166825 60. 0.00310918 61. -0.00411968 62. 0.00112965 63. -0.00057968 64. -0.00043285 65. -0.00120434 66. 0.00112821 67. -0.00121370 68. 0.00235115 69. -0.00188665 70. -0.00029498 71. 0.00103529 72. 0.00002654 73. 0.00042792 74. 0.00062164 75. 0.00168970 76. 0.00035638 77. 0.00187919 78. -0.00233232 79. -0.00084917 80. -0.00094893 81. -0.00183736 82. 0.00099363 83. -0.00442612 84. -0.00155220 85. 0.00649975 86. 0.00024858 87. -0.01832212 88. 0.00737311 89. -0.01951143 90. 0.06578628 91. -0.02679360 92. 0.00112874 93. -0.01932341 94. 0.03037069 95. -0.00564812 96. -0.01746738 97. 0.00547688 98. 0.00620956 99. -0.01540729 100. 0.14685410 101. 0.05834013 102. -0.14262408 103. -0.01181197 104. 0.03054490 105. -0.00726229 106. -0.01749533 107. 0.01547601 108. 0.01248376 109. 0.00171353 110. -0.00194723 111. 0.00698588 112. -0.00340419 113. -0.00185204 114. 0.00145957 115. 0.00127120 116. -0.00482746 117. 0.00385200 118. 0.00197135 119. -0.00554046 120. -0.00012278 121. -0.00336577 122. 0.00309168 123. 0.00494520 124. -0.00888837 125. 0.01506585 126. -0.02309801 127. 0.01180363 128. -0.00104017 129. 0.00370099 130. 0.00067609 131. -0.00749040 132. 0.00370959 133. -0.00132999 134. 0.00090296 135. -0.00106906 136. -0.00048178 137. -0.00505412 138. 0.00209722 139. 0.00063521 140. 0.00378739 141. -0.02178117 142. 0.00748731 143. 0.08371045 144. -0.25341811 145. 0.01832575 146. 0.03428150 147. 0.00346648 148. 0.00005007 149. 0.01458120 150. -0.01263368 151. -0.00055935 152. -0.00485712 153. -0.01533655 154. 0.00522272 155. -0.00324301 156. 0.00682867 157. 0.00455047 158. 0.00287063 159. -0.00137713 160. -0.00636930 161. -0.00626182 162. 0.00409167 163. 0.00412104 164. 0.00504412 165. 0.00173761 166. 0.00148104 167. -0.00062862 168. 0.00051595 169. 0.00377203 170. -0.00628120 171. 0.10656401 172. 0.00032158 173. 0.00453749 174. -0.00024491 175. 0.00510398 176. 0.06768086 177. 0.07177002 178. 0.06716025 179. 0.06712838 180. 0.07232251 181. -0.00498970 182. -0.00679854 183. -0.00502762 184. -0.00605666 185. -0.00782758 186. -0.00321877 187. -0.00566764 188. -0.00563060 189. -0.00351325 190. -0.00386355 191. -0.00743469 192. -0.00528030 193. 0.00143247 194. 0.00078183 195. -0.00323916 196. 0.00028354 197. -0.00388980 198. -0.00438809 199. -0.05257314 200. 0.01168447 201. 0.01476473 202. 0.00855071 203. -0.05565340 204. -0.05878716 205. -0.03837432 206. -0.04081783 207. -0.03912206 208. -0.05419724 209. -0.02329913 210. -0.05664076 211. -0.00154243 212. 0.02877973 213. 0.02248660 214. 0.05931458 215. 0.08963674 216. -0.03837041 217. -0.05176079 218. 0.15236753 219. 0.09475185 220. -0.05560083 221. 0.14852749 222. 0.09091181 223. -0.02594541 224. -0.01957251 225. -0.01952325 226. -0.02889229 227. -0.02251939 228. -0.01657637 229. -0.02120378 230. -0.02182257 231. -0.01747801 232. -0.01714272 233. -0.02086850 234. -0.02148728 235. -0.02498001 236. -0.02249772 237. -0.02654571 238. -0.02888838 239. -0.02640608 240. -0.03045408 241. 0.01789122 242. 0.01410570 243. 0.01406350 244. 0.02243851 245. 0.01865299 246. 0.01861080 247. 0.00961110 248. -0.01011796 249. -0.01870602 250. 0.00379880 251. -0.01593026 252. -0.02451832 253. -0.05063049 254. -0.04438412 255. 0.15566828 256. 0.16191464 257. 0.17974379 258. 0.16700949 259. -0.02305540 260. 0.03663658 261. -0.02655498 262. -0.04709267 263. -0.23715756 264. -0.17746558 265. 0.27662976 266. 0.17890718 267. -0.02980564 268. 0.28084258 269. 0.18312000 270. -0.02559282 271. 0.00905163 272. 0.02114296 273. 0.01454828 274. 0.00925091 275. 0.02134224 276. 0.01474756 277. -0.02433746 278. -0.03698223 279. -0.03490084 280. -0.01545814 281. -0.02810291 282. -0.02602152 283. 0.04423846 284. -0.02942266 285. -0.02310914 286. 0.03588574 287. -0.03777538 288. -0.03146186 289. 0.01509643 290. 0.02445751 291. 0.01895741 292. 0.00271212 293. 0.00103134 294. 0.00312257 295. 0.00364408 296. 0.00196330 297. 0.01817216 298. 0.00405452 299. 0.01431119 300. 0.02367226 301. -0.02020229 302. 0.02939591 303. -0.07974681 304. -0.14059421 Lambda that maximizes along the TS mode: 0.00066332 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00023509 step = 0.00023509 In cycle 2: lambdaN = -0.00079471 step = 0.00055962 In cycle 3: lambdaN = -0.00198725 step = 0.00119254 In cycle 4: lambdaN = -0.00312336 step = 0.00113610 In cycle 5: lambdaN = -0.00330821 step = 0.00018485 In cycle 6: lambdaN = -0.00331033 step = 0.00000213 In cycle 7: lambdaN = -0.00331033 step = 0.00000000 Lambda that minimizes along all other modes: -0.00331033 Calculated stepsize too large ( 0.7714 > 0.1000). Scaled with 0.1296. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0057353933 Transforming coordinates: Iter 0: RMS(Cart)= 0.0219359722 RMS(Int)= 0.0057336439 done Storing new coordinates .... done The predicted energy change is .... -0.000341305 Previously predicted energy change .... -0.000759147 Actually observed energy change .... -0.000756148 Ratio of predicted to observed change .... 0.996050616 New trust radius .... 0.150000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0007561484 0.0000050000 NO RMS gradient 0.0008819740 0.0001000000 NO MAX gradient 0.0064712856 0.0003000000 NO RMS step 0.0057353933 0.0020000000 NO MAX step 0.0244482904 0.0040000000 NO ........................................................ Max(Bonds) 0.0106 Max(Angles) 0.73 Max(Dihed) 1.40 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3311 -0.000225 0.0000 1.3311 2. B(C 2,C 1) 1.5210 0.000261 -0.0004 1.5206 3. B(C 3,C 2) 1.5392 -0.000033 0.0001 1.5392 4. B(C 4,C 2) 1.5407 -0.000051 -0.0003 1.5404 5. B(C 5,C 4) 1.5306 0.000369 -0.0001 1.5305 6. B(C 6,C 5) 1.5401 0.000798 0.0002 1.5403 7. B(C 7,C 6) 1.5747 0.001573 -0.0026 1.5721 8. B(C 8,C 6) 1.4951 -0.003295 0.0030 1.4981 9. B(C 9,C 8) 1.4916 -0.004300 0.0013 1.4929 10. B(C 10,C 9) 1.5195 -0.000805 0.0001 1.5196 11. B(C 11,C 10) 1.5219 0.002472 -0.0008 1.5212 12. B(C 12,C 11) 1.5364 -0.002006 0.0003 1.5367 13. B(C 13,C 12) 1.5360 -0.001262 0.0007 1.5368 14. B(C 14,C 12) 1.5311 -0.000970 0.0005 1.5316 15. B(C 15,C 8) 1.4314 -0.001050 -0.0011 1.4303 16. B(C 15,C 12) 1.5606 0.002664 -0.0018 1.5588 17. B(C 16,C 15) 1.5432 0.005745 -0.0019 1.5413 18. B(C 17,C 16) 1.5212 -0.001833 0.0002 1.5214 19. B(C 18,C 17) 1.5228 0.000444 -0.0001 1.5226 20. B(C 18,C 6) 1.5465 0.000530 0.0003 1.5468 21. B(C 19,C 18) 1.5275 -0.000340 0.0000 1.5275 22. B(C 19,C 2) 1.5397 -0.000644 0.0002 1.5398 23. B(H 20,C 0) 1.0936 0.000093 -0.0001 1.0935 24. B(H 21,C 0) 1.0911 0.000005 -0.0000 1.0911 25. B(H 22,C 1) 1.0964 0.000009 0.0001 1.0965 26. B(H 23,C 3) 1.0996 0.000006 0.0000 1.0997 27. B(H 24,C 3) 1.1009 0.000084 -0.0000 1.1009 28. B(H 25,C 3) 1.0990 0.000062 -0.0000 1.0990 29. B(H 26,C 4) 1.0997 -0.000035 0.0000 1.0997 30. B(H 27,C 4) 1.1019 0.000006 -0.0000 1.1019 31. B(H 28,C 5) 1.0995 0.000050 -0.0000 1.0994 32. B(H 29,C 5) 1.1030 -0.000150 0.0001 1.1031 33. B(H 30,C 7) 1.0980 0.000076 0.0001 1.0981 34. B(H 31,C 7) 1.0989 -0.000224 0.0000 1.0990 35. B(H 32,C 7) 1.0972 -0.000074 -0.0000 1.0972 36. B(H 33,C 9) 1.1066 0.000713 -0.0001 1.1065 37. B(H 34,C 9) 1.1017 0.000650 -0.0005 1.1012 38. B(H 35,C 10) 1.1036 -0.000124 0.0000 1.1036 39. B(H 36,C 10) 1.0971 0.000012 0.0000 1.0971 40. B(H 37,C 11) 1.1037 0.000240 -0.0001 1.1036 41. B(H 38,C 11) 1.0991 -0.000029 0.0000 1.0991 42. B(H 39,C 13) 1.0972 0.000083 -0.0000 1.0971 43. B(H 40,C 13) 1.1013 -0.000032 -0.0000 1.1013 44. B(H 41,C 13) 1.0993 0.000024 -0.0000 1.0993 45. B(H 42,C 14) 1.1001 0.000174 -0.0001 1.1001 46. B(H 43,C 14) 1.1011 0.000145 -0.0000 1.1011 47. B(H 44,C 14) 1.0990 0.000119 -0.0000 1.0989 48. B(H 45,C 15) 1.1819 -0.002436 0.0065 1.1883 49. B(H 45,C 8) 1.5076 -0.006471 -0.0106 1.4971 0.46 50. B(H 46,C 16) 1.0995 -0.000798 0.0003 1.0998 51. B(H 47,C 16) 1.0941 -0.000210 0.0001 1.0942 52. B(H 48,C 17) 1.1018 0.000073 -0.0001 1.1016 53. B(H 49,C 17) 1.0988 -0.000050 -0.0000 1.0988 54. B(H 50,C 18) 1.1062 -0.000194 0.0001 1.1063 55. B(H 51,C 19) 1.1033 -0.000034 -0.0000 1.1032 56. B(H 52,C 19) 1.1021 -0.000069 0.0000 1.1021 57. A(H 20,C 0,H 21) 116.70 0.000048 0.00 116.70 58. A(C 1,C 0,H 21) 121.00 -0.000041 -0.01 120.99 59. A(C 1,C 0,H 20) 122.30 -0.000007 0.01 122.32 60. A(C 2,C 1,H 22) 115.71 0.000132 -0.09 115.62 61. A(C 0,C 1,C 2) 125.64 -0.000036 0.07 125.72 62. A(C 0,C 1,H 22) 118.61 -0.000092 0.01 118.62 63. A(C 4,C 2,C 19) 108.79 -0.000020 -0.00 108.79 64. A(C 3,C 2,C 4) 110.52 -0.000184 0.01 110.53 65. A(C 1,C 2,C 4) 110.80 0.000320 0.07 110.86 66. A(C 1,C 2,C 3) 108.08 -0.000010 -0.06 108.02 67. A(C 3,C 2,C 19) 110.65 0.000176 0.00 110.65 68. A(C 1,C 2,C 19) 107.97 -0.000280 -0.01 107.95 69. A(H 24,C 3,H 25) 108.11 0.000157 -0.00 108.11 70. A(H 23,C 3,H 25) 107.57 -0.000066 0.01 107.58 71. A(H 23,C 3,H 24) 107.74 -0.000009 -0.01 107.73 72. A(C 2,C 3,H 23) 110.38 -0.000072 0.01 110.40 73. A(C 2,C 3,H 25) 109.93 -0.000098 -0.01 109.92 74. A(C 2,C 3,H 24) 112.93 0.000088 0.00 112.93 75. A(C 5,C 4,H 26) 108.31 0.000104 -0.02 108.28 76. A(C 2,C 4,H 27) 109.07 0.000113 -0.01 109.06 77. A(C 2,C 4,C 5) 113.63 0.000044 0.01 113.64 78. A(C 2,C 4,H 26) 109.81 -0.000100 0.01 109.82 79. A(C 5,C 4,H 27) 109.73 -0.000014 0.00 109.74 80. A(H 26,C 4,H 27) 106.01 -0.000163 0.02 106.03 81. A(C 6,C 5,H 28) 110.50 -0.000096 -0.01 110.49 82. A(C 4,C 5,C 6) 111.69 0.000016 0.04 111.73 83. A(C 4,C 5,H 28) 108.61 -0.000166 -0.03 108.57 84. A(C 4,C 5,H 29) 109.90 0.000124 -0.01 109.90 85. A(C 6,C 5,H 29) 108.90 0.000017 0.03 108.93 86. A(H 28,C 5,H 29) 107.14 0.000111 -0.01 107.12 87. A(C 5,C 6,C 18) 109.24 -0.000641 -0.09 109.15 88. A(C 7,C 6,C 18) 111.96 0.000478 0.04 112.00 89. A(C 8,C 6,C 18) 112.55 0.000787 -0.17 112.37 90. A(C 7,C 6,C 8) 97.82 -0.002219 0.51 98.32 91. A(C 5,C 6,C 8) 115.31 0.001165 -0.24 115.07 92. A(C 5,C 6,C 7) 109.55 0.000362 0.03 109.59 93. A(H 30,C 7,H 32) 108.35 0.000651 -0.12 108.23 94. A(C 6,C 7,H 32) 108.25 -0.001346 0.22 108.47 95. A(H 30,C 7,H 31) 108.51 -0.000298 -0.03 108.48 96. A(C 6,C 7,H 31) 113.68 0.000747 -0.12 113.55 97. A(C 6,C 7,H 30) 110.46 0.000099 0.03 110.49 98. A(H 31,C 7,H 32) 107.42 0.000162 0.03 107.45 99. A(C 6,C 8,C 15) 121.78 0.000147 -0.07 121.70 100. A(C 15,C 8,H 45) 47.33 0.000343 0.50 47.83 101. A(C 9,C 8,H 45) 98.42 -0.001490 0.53 98.95 102. A(C 6,C 8,H 45) 120.14 0.000791 -0.73 119.41 103. A(C 6,C 8,C 9) 118.70 0.000161 -0.05 118.65 104. A(C 9,C 8,C 15) 119.43 -0.000338 0.15 119.58 105. A(C 8,C 9,C 10) 114.47 0.001356 -0.03 114.44 106. A(C 10,C 9,H 34) 112.45 0.000862 -0.13 112.33 107. A(H 33,C 9,H 34) 104.95 -0.000115 0.05 105.00 108. A(C 8,C 9,H 34) 107.35 -0.001034 0.13 107.47 109. A(C 10,C 9,H 33) 110.98 -0.000363 0.04 111.02 110. A(C 8,C 9,H 33) 106.00 -0.000936 -0.05 105.95 111. A(C 9,C 10,C 11) 108.92 -0.000630 0.06 108.98 112. A(C 11,C 10,H 36) 111.68 0.000756 -0.04 111.63 113. A(H 35,C 10,H 36) 105.94 -0.000529 0.03 105.97 114. A(C 9,C 10,H 36) 109.55 0.000081 -0.01 109.54 115. A(C 11,C 10,H 35) 111.24 0.000947 -0.05 111.19 116. A(C 9,C 10,H 35) 109.47 -0.000641 0.02 109.49 117. A(C 10,C 11,C 12) 112.82 0.000192 -0.00 112.82 118. A(H 37,C 11,H 38) 106.70 0.000162 -0.01 106.69 119. A(C 12,C 11,H 38) 108.69 0.000064 -0.04 108.65 120. A(C 10,C 11,H 38) 111.20 -0.000286 0.03 111.23 121. A(C 12,C 11,H 37) 108.79 -0.000524 0.02 108.81 122. A(C 10,C 11,H 37) 108.43 0.000381 0.01 108.44 123. A(C 11,C 12,C 14) 110.92 0.000119 0.01 110.93 124. A(C 11,C 12,C 13) 107.48 0.000479 -0.06 107.43 125. A(C 14,C 12,C 15) 109.50 0.000726 0.02 109.52 126. A(C 13,C 12,C 15) 108.72 0.000684 -0.09 108.63 127. A(C 11,C 12,C 15) 110.62 -0.001302 0.12 110.74 128. A(C 13,C 12,C 14) 109.54 -0.000706 -0.01 109.53 129. A(H 39,C 13,H 41) 106.88 -0.000840 0.05 106.92 130. A(H 40,C 13,H 41) 107.63 0.000148 -0.00 107.62 131. A(C 12,C 13,H 41) 108.69 0.001257 -0.09 108.60 132. A(H 39,C 13,H 40) 108.74 0.000087 0.04 108.78 133. A(C 12,C 13,H 40) 111.49 -0.000739 0.02 111.51 134. A(C 12,C 13,H 39) 113.17 0.000092 -0.01 113.16 135. A(H 43,C 14,H 44) 107.77 -0.000243 0.00 107.78 136. A(H 42,C 14,H 44) 107.50 -0.000336 0.01 107.51 137. A(C 12,C 14,H 44) 109.98 0.000780 -0.06 109.93 138. A(H 42,C 14,H 43) 108.13 0.000002 0.03 108.16 139. A(C 12,C 14,H 43) 111.87 0.000247 -0.01 111.86 140. A(C 12,C 14,H 42) 111.41 -0.000478 0.03 111.44 141. A(C 16,C 15,H 45) 107.57 0.002192 -0.37 107.20 142. A(C 12,C 15,C 16) 115.97 -0.001122 0.06 116.02 143. A(C 12,C 15,H 45) 108.18 0.000678 0.20 108.38 144. A(C 8,C 15,H 45) 69.72 -0.002339 -0.69 69.02 0.25 145. A(C 8,C 15,C 16) 120.61 0.000417 0.07 120.68 146. A(C 8,C 15,C 12) 120.96 0.000594 0.15 121.12 147. A(H 46,C 16,H 47) 106.04 0.000417 -0.04 106.00 148. A(C 15,C 16,C 17) 113.75 -0.001897 0.13 113.87 149. A(C 17,C 16,H 47) 110.38 -0.001056 0.08 110.46 150. A(C 15,C 16,H 47) 108.63 0.001112 -0.04 108.59 151. A(C 17,C 16,H 46) 109.04 -0.000602 0.05 109.08 152. A(C 15,C 16,H 46) 108.71 0.002237 -0.19 108.52 153. A(C 16,C 17,C 18) 110.45 0.000473 -0.04 110.41 154. A(C 18,C 17,H 49) 109.92 -0.000290 0.04 109.96 155. A(C 16,C 17,H 49) 109.61 0.000125 -0.06 109.55 156. A(C 18,C 17,H 48) 110.15 -0.000051 -0.02 110.13 157. A(H 48,C 17,H 49) 106.09 0.000101 0.04 106.12 158. A(C 16,C 17,H 48) 110.53 -0.000379 0.04 110.57 159. A(C 6,C 18,C 17) 111.05 0.000372 -0.04 111.02 160. A(C 19,C 18,H 50) 107.45 0.000090 -0.03 107.42 161. A(C 17,C 18,H 50) 107.67 0.000346 -0.02 107.65 162. A(C 6,C 18,H 50) 105.79 -0.000211 0.04 105.84 163. A(C 17,C 18,C 19) 112.44 -0.000847 0.02 112.46 164. A(C 6,C 18,C 19) 112.05 0.000286 0.01 112.07 165. A(H 51,C 19,H 52) 105.53 -0.000051 0.02 105.56 166. A(C 18,C 19,H 52) 108.12 -0.000252 0.02 108.14 167. A(C 2,C 19,H 52) 109.10 0.000001 0.00 109.10 168. A(C 18,C 19,H 51) 109.74 -0.000128 0.00 109.74 169. A(C 2,C 19,H 51) 109.35 0.000064 -0.00 109.35 170. A(C 2,C 19,C 18) 114.59 0.000333 -0.04 114.56 171. A(C 8,H 45,C 15) 62.95 0.001995 0.20 63.15 172. D(H 22,C 1,C 0,H 20) -179.56 -0.000005 -0.02 -179.58 173. D(C 2,C 1,C 0,H 21) 178.03 0.000042 -0.09 177.94 174. D(H 22,C 1,C 0,H 21) 0.20 -0.000071 0.01 0.21 175. D(C 2,C 1,C 0,H 20) -1.73 0.000108 -0.12 -1.85 176. D(C 3,C 2,C 1,C 0) -79.90 0.000863 -1.30 -81.21 177. D(C 4,C 2,C 1,H 22) -140.79 0.000932 -1.39 -142.18 178. D(C 19,C 2,C 1,C 0) 160.37 0.000816 -1.27 159.10 179. D(C 4,C 2,C 1,C 0) 41.33 0.000826 -1.29 40.04 180. D(C 3,C 2,C 1,H 22) 97.98 0.000969 -1.40 96.58 181. D(H 24,C 3,C 2,C 19) -58.99 -0.000090 0.01 -58.98 182. D(H 24,C 3,C 2,C 4) 61.59 -0.000120 0.01 61.60 183. D(H 23,C 3,C 2,C 4) -177.75 -0.000124 0.01 -177.74 184. D(H 23,C 3,C 2,C 1) -56.34 0.000151 0.06 -56.29 185. D(H 24,C 3,C 2,C 1) -177.01 0.000154 0.06 -176.95 186. D(H 23,C 3,C 2,C 19) 61.68 -0.000094 0.01 61.69 187. D(H 26,C 4,C 2,C 19) 173.88 -0.000018 -0.05 173.83 188. D(C 5,C 4,C 2,C 1) 170.95 -0.000274 -0.01 170.94 189. D(H 26,C 4,C 2,C 3) 52.20 -0.000107 -0.06 52.15 190. D(H 26,C 4,C 2,C 1) -67.58 -0.000183 -0.03 -67.61 191. D(C 5,C 4,C 2,C 19) 52.41 -0.000109 -0.03 52.38 192. D(C 5,C 4,C 2,C 3) -69.27 -0.000199 -0.04 -69.30 193. D(H 28,C 5,C 4,H 27) -56.69 0.000167 0.01 -56.68 194. D(H 28,C 5,C 4,H 26) 58.61 0.000023 0.02 58.63 195. D(C 6,C 5,C 4,H 27) 65.43 -0.000056 -0.01 65.42 196. D(H 28,C 5,C 4,C 2) -179.08 0.000000 0.02 -179.07 197. D(C 6,C 5,C 4,H 26) -179.27 -0.000200 -0.00 -179.27 198. D(C 6,C 5,C 4,C 2) -56.97 -0.000223 -0.00 -56.97 199. D(C 8,C 6,C 5,C 4) -176.32 0.001425 -0.49 -176.81 200. D(C 7,C 6,C 5,H 29) 171.24 -0.000629 -0.01 171.23 201. D(C 7,C 6,C 5,C 4) -67.19 -0.000453 0.02 -67.18 202. D(C 7,C 6,C 5,H 28) 53.83 -0.000718 -0.01 53.82 203. D(C 8,C 6,C 5,H 29) 62.12 0.001248 -0.53 61.59 204. D(C 8,C 6,C 5,H 28) -55.30 0.001159 -0.52 -55.82 205. D(H 31,C 7,C 6,C 8) -40.26 0.000140 -0.36 -40.62 206. D(H 31,C 7,C 6,C 5) -160.71 -0.000208 -0.34 -161.05 207. D(H 30,C 7,C 6,C 18) -159.81 0.000258 -0.39 -160.19 208. D(H 30,C 7,C 6,C 8) 81.99 0.000361 -0.47 81.52 209. D(H 31,C 7,C 6,C 18) 77.94 0.000037 -0.27 77.67 210. D(H 30,C 7,C 6,C 5) -38.46 0.000013 -0.46 -38.91 211. D(C 15,C 8,C 6,C 7) 97.03 0.000592 -0.18 96.86 212. D(C 15,C 8,C 6,C 5) -146.95 0.000146 0.07 -146.88 213. D(C 9,C 8,C 6,C 18) 155.78 0.000367 -0.06 155.72 214. D(C 9,C 8,C 6,C 7) -86.46 0.000007 0.19 -86.27 215. D(C 9,C 8,C 6,C 5) 29.56 -0.000439 0.44 29.99 216. D(C 15,C 8,C 6,C 18) -20.73 0.000951 -0.43 -21.15 217. D(H 33,C 9,C 8,H 45) -165.65 0.000255 -0.03 -165.69 218. D(H 33,C 9,C 8,C 15) -120.33 -0.000179 0.86 -119.47 219. D(H 33,C 9,C 8,C 6) 63.08 0.000375 0.51 63.59 220. D(C 10,C 9,C 8,H 45) -42.99 -0.000025 -0.03 -43.02 221. D(C 10,C 9,C 8,C 15) 2.33 -0.000459 0.86 3.19 222. D(C 10,C 9,C 8,C 6) -174.26 0.000095 0.51 -173.75 223. D(H 35,C 10,C 9,H 33) -164.53 0.000255 -0.25 -164.79 224. D(H 35,C 10,C 9,C 8) 75.54 0.000792 -0.20 75.34 225. D(C 11,C 10,C 9,H 34) -169.14 0.000056 -0.23 -169.36 226. D(C 11,C 10,C 9,H 33) 73.64 -0.000115 -0.24 73.40 227. D(C 11,C 10,C 9,C 8) -46.28 0.000422 -0.18 -46.47 228. D(H 35,C 10,C 9,H 34) -47.31 0.000425 -0.25 -47.56 229. D(H 37,C 11,C 10,H 35) -176.22 0.000719 -0.20 -176.41 230. D(H 37,C 11,C 10,C 9) -55.47 0.000105 -0.17 -55.64 231. D(H 37,C 11,C 10,H 36) 65.65 0.000267 -0.17 65.48 232. D(C 12,C 11,C 10,H 36) -173.77 -0.000008 -0.14 -173.92 233. D(C 12,C 11,C 10,H 35) -55.64 0.000444 -0.17 -55.81 234. D(C 12,C 11,C 10,C 9) 65.10 -0.000171 -0.14 64.96 235. D(C 14,C 12,C 11,H 38) -39.27 0.000456 -0.14 -39.41 236. D(C 14,C 12,C 11,H 37) -155.09 0.000511 -0.11 -155.21 237. D(C 14,C 12,C 11,C 10) 84.54 0.000268 -0.13 84.41 238. D(C 13,C 12,C 11,H 38) 80.45 -0.000038 -0.18 80.27 239. D(C 13,C 12,C 11,H 37) -35.37 0.000018 -0.15 -35.52 240. D(C 13,C 12,C 11,C 10) -155.74 -0.000225 -0.17 -155.91 241. D(H 40,C 13,C 12,C 15) -49.32 0.000626 0.15 -49.17 242. D(H 40,C 13,C 12,C 14) -168.95 -0.000249 0.19 -168.76 243. D(H 40,C 13,C 12,C 11) 70.45 -0.000274 0.21 70.66 244. D(H 39,C 13,C 12,C 15) 73.64 0.000244 0.21 73.84 245. D(H 39,C 13,C 12,C 14) -45.99 -0.000632 0.24 -45.75 246. D(H 39,C 13,C 12,C 11) -166.59 -0.000656 0.27 -166.32 247. D(H 43,C 14,C 12,C 15) 67.76 -0.000676 0.03 67.79 248. D(H 43,C 14,C 12,C 13) -173.09 0.000171 -0.07 -173.17 249. D(H 43,C 14,C 12,C 11) -54.61 0.000392 -0.14 -54.75 250. D(H 42,C 14,C 12,C 15) -53.41 -0.000515 -0.02 -53.43 251. D(H 42,C 14,C 12,C 13) 65.74 0.000333 -0.12 65.61 252. D(H 42,C 14,C 12,C 11) -175.78 0.000553 -0.19 -175.97 253. D(C 16,C 15,C 12,C 14) 66.97 0.000157 -0.15 66.82 254. D(C 16,C 15,C 12,C 13) -52.68 0.000174 -0.10 -52.78 255. D(C 8,C 15,C 12,C 14) -130.72 -0.000172 0.82 -129.90 256. D(C 8,C 15,C 12,C 13) 109.63 -0.000155 0.88 110.51 257. D(C 8,C 15,C 12,C 11) -8.17 -0.000393 0.93 -7.24 258. D(C 16,C 15,C 8,H 45) -98.94 -0.001239 0.84 -98.10 259. D(C 16,C 15,C 8,C 9) -172.00 0.000484 -0.29 -172.29 260. D(C 16,C 15,C 8,C 6) 4.49 -0.000088 0.07 4.56 261. D(C 16,C 15,C 12,C 11) -170.48 -0.000064 -0.04 -170.53 262. D(C 12,C 15,C 8,H 45) 99.57 -0.000628 -0.18 99.39 263. D(C 12,C 15,C 8,C 9) 26.51 0.001095 -1.31 25.20 264. D(C 12,C 15,C 8,C 6) -157.01 0.000523 -0.95 -157.95 265. D(H 46,C 16,C 15,H 45) 28.50 0.000457 1.31 29.80 0.28 266. D(H 46,C 16,C 15,C 12) -92.72 -0.001344 1.29 -91.43 267. D(H 46,C 16,C 15,C 8) 104.90 -0.001051 0.30 105.20 268. D(C 17,C 16,C 15,H 45) -93.19 0.000874 1.30 -91.89 0.28 269. D(C 17,C 16,C 15,C 12) 145.59 -0.000927 1.29 146.88 270. D(C 17,C 16,C 15,C 8) -16.79 -0.000634 0.30 -16.49 271. D(H 48,C 17,C 16,H 47) 45.46 -0.000351 -0.17 45.29 272. D(H 48,C 17,C 16,H 46) 161.56 -0.000797 -0.15 161.42 273. D(H 48,C 17,C 16,C 15) -76.94 0.000358 -0.27 -77.21 274. D(C 18,C 17,C 16,H 47) 167.61 -0.000352 -0.19 167.42 275. D(C 18,C 17,C 16,H 46) -76.28 -0.000798 -0.17 -76.45 276. D(C 18,C 17,C 16,C 15) 45.22 0.000357 -0.29 44.93 277. D(C 19,C 18,C 17,H 49) 49.74 -0.000482 -0.01 49.73 278. D(C 19,C 18,C 17,H 48) -66.81 -0.000404 -0.07 -66.88 279. D(C 19,C 18,C 17,C 16) 170.81 -0.000209 -0.08 170.73 280. D(C 6,C 18,C 17,H 49) 176.20 -0.000467 -0.01 176.19 281. D(C 6,C 18,C 17,H 48) 59.65 -0.000388 -0.06 59.59 282. D(C 6,C 18,C 17,C 16) -62.73 -0.000194 -0.07 -62.81 283. D(C 19,C 18,C 6,C 8) 176.24 -0.001561 0.46 176.70 284. D(C 19,C 18,C 6,C 7) 67.21 0.000430 -0.09 67.12 285. D(C 19,C 18,C 6,C 5) -54.32 0.000099 -0.09 -54.41 286. D(C 17,C 18,C 6,C 8) 49.58 -0.000951 0.44 50.02 287. D(C 17,C 18,C 6,C 7) -59.46 0.001039 -0.10 -59.56 288. D(C 17,C 18,C 6,C 5) 179.01 0.000708 -0.10 178.91 289. D(C 2,C 19,C 18,H 50) -61.62 0.000154 0.07 -61.55 290. D(C 2,C 19,C 18,C 17) -179.91 0.000162 0.09 -179.81 291. D(C 2,C 19,C 18,C 6) 54.18 0.000109 0.11 54.29 292. D(H 51,C 19,C 2,C 4) 72.41 0.000290 -0.05 72.36 293. D(H 51,C 19,C 2,C 3) -165.99 0.000159 -0.04 -166.03 294. D(H 51,C 19,C 2,C 1) -47.89 0.000080 -0.12 -48.01 295. D(C 18,C 19,C 2,C 4) -51.26 0.000167 -0.02 -51.29 296. D(C 18,C 19,C 2,C 3) 70.34 0.000036 -0.01 70.32 297. D(H 51,C 19,C 18,C 6) -69.29 -0.000119 0.14 -69.15 298. D(C 18,C 19,C 2,C 1) -171.57 -0.000043 -0.09 -171.66 299. D(H 51,C 19,C 18,H 50) 174.92 -0.000074 0.10 175.01 300. D(H 51,C 19,C 18,C 17) 56.62 -0.000065 0.12 56.75 301. D(C 8,H 45,C 15,C 16) 116.90 -0.000498 0.05 116.95 302. D(C 8,H 45,C 15,C 12) -117.13 -0.000055 0.01 -117.12 303. D(C 15,H 45,C 8,C 9) 122.63 0.000866 -0.54 122.08 304. D(C 15,H 45,C 8,C 6) -107.04 0.000305 -0.64 -107.68 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 7.065 %) Internal coordinates : 0.000 s ( 0.147 %) B/P matrices and projection : 0.012 s (36.044 %) Hessian update/contruction : 0.002 s ( 5.076 %) Making the step : 0.013 s (39.894 %) Converting the step to Cartesian: 0.001 s ( 2.480 %) Storing new data : 0.000 s ( 0.144 %) Checking convergence : 0.000 s ( 0.138 %) Final printing : 0.003 s ( 9.001 %) Total time : 0.032 s Time for energy+gradient : 71.390 s Time for complete geometry iter : 71.625 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.574140 -0.122946 -1.507402 C 4.479530 -0.877323 -1.439654 C 3.310267 -0.661958 -0.491671 C 3.689299 -1.259200 0.875395 C 2.984153 0.837266 -0.354551 C 1.686185 1.115849 0.407176 C 0.480252 0.413966 -0.245280 C 0.192926 1.057376 -1.650579 C -0.842957 0.697093 0.397471 C -1.046732 2.016826 1.064911 C -2.363652 2.146776 1.812009 C -3.487966 1.632446 0.925840 C -3.373328 0.128800 0.630298 C -4.126297 -0.141103 -0.681876 C -3.996391 -0.699578 1.757818 C -1.882109 -0.284743 0.442969 C -1.637273 -1.713684 -0.080432 C -0.407462 -1.842517 -0.966808 C 0.771324 -1.101577 -0.350482 C 2.083862 -1.384627 -1.078839 H 5.712928 0.763264 -0.882087 H 6.383594 -0.368241 -2.196612 H 4.406712 -1.756953 -2.090186 H 3.960614 -2.319484 0.768445 H 2.874251 -1.194446 1.612608 H 4.562790 -0.732760 1.284836 H 3.805997 1.351620 0.164471 H 2.929953 1.286997 -1.358984 H 1.526544 2.203103 0.441139 H 1.781006 0.768802 1.449919 H 0.337447 2.145232 -1.612076 H -0.818809 0.853589 -2.028248 H 0.904506 0.641951 -2.375088 H -0.967249 2.777523 0.265245 H -0.176900 2.195841 1.716101 H -2.308663 1.578696 2.756583 H -2.521248 3.194080 2.098454 H -3.461062 2.185808 -0.028667 H -4.471197 1.828069 1.376503 H -4.310762 -1.207498 -0.862036 H -3.590474 0.277266 -1.548259 H -5.108766 0.349212 -0.629664 H -3.855842 -1.777587 1.589696 H -3.565606 -0.446277 2.738928 H -5.077897 -0.511000 1.807463 H -1.333903 -0.196574 1.493610 H -1.531339 -2.388142 0.781806 H -2.531314 -2.046932 -0.616009 H -0.614947 -1.452203 -1.975878 H -0.156943 -2.904534 -1.096009 H 0.885905 -1.459904 0.689874 H 1.981791 -1.123474 -2.145863 H 2.261114 -2.472182 -1.056328 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.533598 -0.232334 -2.848577 1 C 6.0000 0 12.011 8.465085 -1.657901 -2.720552 2 C 6.0000 0 12.011 6.255499 -1.250919 -0.929124 3 C 6.0000 0 12.011 6.971764 -2.379543 1.654256 4 C 6.0000 0 12.011 5.639232 1.582204 -0.670004 5 C 6.0000 0 12.011 3.186428 2.108648 0.769450 6 C 6.0000 0 12.011 0.907544 0.782281 -0.463511 7 C 6.0000 0 12.011 0.364577 1.998150 -3.119142 8 C 6.0000 0 12.011 -1.592958 1.317315 0.751111 9 C 6.0000 0 12.011 -1.978037 3.811248 2.012391 10 C 6.0000 0 12.011 -4.466656 4.056819 3.424201 11 C 6.0000 0 12.011 -6.591301 3.084877 1.749584 12 C 6.0000 0 12.011 -6.374666 0.243397 1.191090 13 C 6.0000 0 12.011 -7.797571 -0.266646 -1.288559 14 C 6.0000 0 12.011 -7.552085 -1.322011 3.321794 15 C 6.0000 0 12.011 -3.556670 -0.538087 0.837090 16 C 6.0000 0 12.011 -3.093997 -3.238393 -0.151995 17 C 6.0000 0 12.011 -0.769992 -3.481853 -1.827003 18 C 6.0000 0 12.011 1.457592 -2.081680 -0.662314 19 C 6.0000 0 12.011 3.937928 -2.616567 -2.038711 20 H 1.0000 0 1.008 10.795870 1.442360 -1.666902 21 H 1.0000 0 1.008 12.063244 -0.695875 -4.150996 22 H 1.0000 0 1.008 8.327479 -3.320160 -3.949879 23 H 1.0000 0 1.008 7.484475 -4.383190 1.452150 24 H 1.0000 0 1.008 5.431547 -2.257176 3.047387 25 H 1.0000 0 1.008 8.622423 -1.384716 2.427989 26 H 1.0000 0 1.008 7.192292 2.554192 0.310806 27 H 1.0000 0 1.008 5.536808 2.432072 -2.568107 28 H 1.0000 0 1.008 2.884750 4.163262 0.833631 29 H 1.0000 0 1.008 3.365614 1.452825 2.739950 30 H 1.0000 0 1.008 0.637682 4.053900 -3.046381 31 H 1.0000 0 1.008 -1.547324 1.613050 -3.832834 32 H 1.0000 0 1.008 1.709268 1.213111 -4.488267 33 H 1.0000 0 1.008 -1.827836 5.248757 0.501241 34 H 1.0000 0 1.008 -0.334292 4.149538 3.242961 35 H 1.0000 0 1.008 -4.362741 2.983303 5.209187 36 H 1.0000 0 1.008 -4.764467 6.035936 3.965504 37 H 1.0000 0 1.008 -6.540460 4.130579 -0.054174 38 H 1.0000 0 1.008 -8.449337 3.454550 2.601213 39 H 1.0000 0 1.008 -8.146161 -2.281841 -1.629012 40 H 1.0000 0 1.008 -6.785013 0.523957 -2.925785 41 H 1.0000 0 1.008 -9.654169 0.659914 -1.189893 42 H 1.0000 0 1.008 -7.286486 -3.359153 3.004091 43 H 1.0000 0 1.008 -6.738018 -0.843341 5.175824 44 H 1.0000 0 1.008 -9.595835 -0.965650 3.415610 45 H 1.0000 0 1.008 -2.520711 -0.371471 2.822514 46 H 1.0000 0 1.008 -2.893810 -4.512935 1.477399 47 H 1.0000 0 1.008 -4.783490 -3.868141 -1.164088 48 H 1.0000 0 1.008 -1.162081 -2.744267 -3.733868 49 H 1.0000 0 1.008 -0.296579 -5.488773 -2.071156 50 H 1.0000 0 1.008 1.674118 -2.758820 1.303674 51 H 1.0000 0 1.008 3.745042 -2.123057 -4.055093 52 H 1.0000 0 1.008 4.272887 -4.671748 -1.996170 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331107143876 0.00000000 0.00000000 C 2 1 0 1.520601534250 125.71771186 0.00000000 C 3 2 1 1.539230986453 108.02241739 278.79237490 C 3 2 1 1.540397825053 110.86290320 40.03656016 C 5 3 2 1.530541395328 113.64009215 170.94213979 C 6 5 3 1.540328712969 111.72738175 303.03248379 C 7 6 5 1.572068120383 109.58732425 292.82472508 C 7 6 5 1.498055563377 115.06636474 183.18841105 C 9 7 6 1.492881374148 118.65055861 29.99218913 C 10 9 7 1.519645141874 114.43632644 186.24912571 C 11 10 9 1.521155312128 108.97774171 313.53377819 C 12 11 10 1.536697340621 112.81440242 64.95726621 C 13 12 11 1.536752810850 107.42875689 204.09461185 C 13 12 11 1.531574212058 110.93451960 84.41030453 C 9 7 6 1.430353051385 121.71004622 213.11872227 C 16 9 7 1.541351393013 120.67487159 4.55866835 C 17 16 9 1.521411833258 113.87483064 343.51321410 C 18 17 16 1.522625306603 110.41181932 44.92751118 C 19 18 17 1.527539426048 112.46001130 170.72878588 H 1 2 3 1.093457700237 122.31567979 358.14586643 H 1 2 3 1.091052330549 120.98571583 177.93522681 H 2 1 3 1.096468141592 118.62455700 182.27484150 H 4 3 2 1.099660379688 110.39536282 303.71455841 H 4 3 2 1.100899109788 112.93051794 183.04844796 H 4 3 2 1.098985165984 109.92229274 62.23463287 H 5 3 2 1.099714277804 109.81670649 292.39379536 H 5 3 2 1.101853367124 109.05751181 48.17723433 H 6 5 3 1.099436821094 108.57291325 180.93243224 H 6 5 3 1.103062030486 109.89539117 64.06624635 H 8 7 6 1.098089012579 110.49120631 321.08535064 H 8 7 6 1.098986053983 113.55087400 198.94793065 H 8 7 6 1.097195490091 108.46850833 79.57367500 H 10 9 7 1.106545739856 105.95141427 63.58606021 H 10 9 7 1.101227866735 107.47337036 311.73395929 H 11 10 9 1.103611549104 109.48634273 75.34178987 H 11 10 9 1.097146933427 109.53984264 191.13888029 H 12 11 10 1.103638216925 108.43895458 304.35920554 H 12 11 10 1.099139178312 111.23158911 187.33946414 H 14 13 12 1.097125251195 113.16051275 193.67790635 H 14 13 12 1.101252998310 111.50792551 70.66171558 H 14 13 12 1.099263716126 108.60371599 312.23536963 H 15 13 12 1.100055912922 111.44085204 184.03520913 H 15 13 12 1.101052028509 111.86342301 305.25583858 H 15 13 12 1.098945920067 109.92570608 64.95027030 H 16 9 7 1.188339100925 69.02525031 102.65564966 H 17 16 9 1.099805209707 108.51819833 105.20419208 H 17 16 9 1.094169330658 108.58908254 219.99988877 H 18 17 16 1.101642557896 110.57290097 282.79283038 H 18 17 16 1.098786437953 109.55117992 166.17510290 H 19 18 17 1.106285603636 107.65127918 52.59625315 H 20 19 18 1.103249137824 109.74301588 56.74528030 H 20 19 18 1.102134638307 108.13745262 302.07264076 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515427956832 0.00000000 0.00000000 C 2 1 0 2.873520458552 125.71771186 0.00000000 C 3 2 1 2.908725021241 108.02241739 278.79237490 C 3 2 1 2.910930026638 110.86290320 40.03656016 C 5 3 2 2.892304073799 113.64009215 170.94213979 C 6 5 3 2.910799423727 111.72738175 303.03248379 C 7 6 5 2.970778211391 109.58732425 292.82472508 C 7 6 5 2.830914748180 115.06636474 183.18841105 C 9 7 6 2.821136947572 118.65055861 29.99218913 C 10 9 7 2.871713138885 114.43632644 186.24912571 C 11 10 9 2.874566947081 108.97774171 313.53377819 C 12 11 10 2.903937124498 112.81440242 64.95726621 C 13 12 11 2.904041948040 107.42875689 204.09461185 C 13 12 11 2.894255814566 110.93451960 84.41030453 C 9 7 6 2.702975541936 121.71004622 213.11872227 C 16 9 7 2.912732008932 120.67487159 4.55866835 C 17 16 9 2.875051701765 113.87483064 343.51321410 C 18 17 16 2.877344834058 110.41181932 44.92751118 C 19 18 17 2.886631173998 112.46001130 170.72878588 H 1 2 3 2.066335592476 122.31567979 358.14586643 H 1 2 3 2.061790102515 120.98571583 177.93522681 H 2 1 3 2.072024502178 118.62455700 182.27484150 H 4 3 2 2.078056957933 110.39536282 303.71455841 H 4 3 2 2.080397818577 112.93051794 183.04844796 H 4 3 2 2.076780988952 109.92229274 62.23463287 H 5 3 2 2.078158810613 109.81670649 292.39379536 H 5 3 2 2.082201103603 109.05751181 48.17723433 H 6 5 3 2.077634493416 108.57291325 180.93243224 H 6 5 3 2.084485146345 109.89539117 64.06624635 H 8 7 6 2.075087504442 110.49120631 321.08535064 H 8 7 6 2.076782667026 113.55087400 198.94793065 H 8 7 6 2.073398991646 108.46850833 79.57367500 H 10 9 7 2.091068402985 105.95141427 63.58606021 H 10 9 7 2.081019079172 107.47337036 311.73395929 H 11 10 9 2.085523586040 109.48634273 75.34178987 H 11 10 9 2.073307232849 109.53984264 191.13888029 H 12 11 10 2.085573980916 108.43895458 304.35920554 H 12 11 10 2.077072030072 111.23158911 187.33946414 H 14 13 12 2.073266259368 113.16051275 193.67790635 H 14 13 12 2.081066570965 111.50792551 70.66171558 H 14 13 12 2.077307372434 108.60371599 312.23536963 H 15 13 12 2.078804407423 111.44085204 184.03520913 H 15 13 12 2.080686793080 111.86342301 305.25583858 H 15 13 12 2.076706824916 109.92570608 64.95027030 H 16 9 7 2.245635454979 69.02525031 102.65564966 H 17 16 9 2.078330647006 108.51819833 105.20419208 H 17 16 9 2.067680379079 108.58908254 219.99988877 H 18 17 16 2.081802731896 110.57290097 282.79283038 H 18 17 16 2.076405447398 109.55117992 166.17510290 H 19 18 17 2.090576816772 107.65127918 52.59625315 H 20 19 18 2.084838727973 109.74301588 56.74528030 H 20 19 18 2.082732629108 108.13745262 302.07264076 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19170 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43571 la=0 lb=0: 6656 shell pairs la=1 lb=0: 7334 shell pairs la=1 lb=1: 2042 shell pairs la=2 lb=0: 1946 shell pairs la=2 lb=1: 1048 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1736.486947184511 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.742e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.033 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554505 Total number of batches ... 8690 Average number of points per batch ... 63 Average number of grid points per atom ... 10462 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57785 Total number of batches ... 481 Average number of points per batch ... 120 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124953 Total number of batches ... 1006 Average number of points per batch ... 124 Average number of grid points per atom ... 2358 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243105 Total number of batches ... 1928 Average number of points per batch ... 126 Average number of grid points per atom ... 4587 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7696867145396027 0.00e+00 4.33e-05 1.49e-03 6.32e-03 0.700 5.6 2 -780.7698466516594635 -1.60e-04 3.88e-05 1.29e-03 5.09e-03 0.700 2.2 ***Turning on AO-DIIS*** 3 -780.7699797469431360 -1.33e-04 3.43e-05 1.26e-03 3.94e-03 0.700 2.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -780.7700840760021492 -1.04e-04 9.16e-05 3.44e-03 2.89e-03 2.1 *** Restarting incremental Fock matrix formation *** 5 -780.7703771340034109 -2.93e-04 1.39e-05 4.21e-04 1.64e-04 5.5 6 -780.7703799082414662 -2.77e-06 8.08e-06 2.52e-04 5.61e-05 3.2 7 -780.7703802134878970 -3.05e-07 2.40e-06 1.19e-04 2.23e-05 3.1 8 -780.7703802657383676 -5.23e-08 9.41e-07 4.11e-05 9.16e-06 2.6 9 -780.7703802799128425 -1.42e-08 3.37e-07 1.25e-05 2.23e-06 2.3 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.787 sec) Old exchange energy : -62.124376798 Eh New exchange energy : -62.124327832 Eh Exchange energy change after final integration : 0.000048965 Eh Total energy after final integration : -780.770331315 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77033131455266 Eh -21245.84083 eV Components: Nuclear Repulsion : 1736.48694718451134 Eh 47252.21209 eV Electronic Energy : -2517.25732746442418 Eh -68498.05425 eV One Electron Energy: -4481.99548494695864 Eh -121961.29754 eV Two Electron Energy: 1964.73815748253446 Eh 53463.24328 eV Virial components: Potential Energy : -1551.97721042865874 Eh -42231.44690 eV Kinetic Energy : 771.20687911410607 Eh 20985.60607 eV Virial Ratio : 2.01240063134737 DFT components: N(Alpha) : 76.000040761700 electrons N(Beta) : 76.000040761700 electrons N(Total) : 152.000081523400 electrons E(XC) : -58.014496922725 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.4174e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.2455e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.3706e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.8881e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.2259e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.6106e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 37 sec Finished LeanSCF after 38.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 99.5 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1587, -0.0033, -0.0406) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.770331314553 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 18.0 sec) XC gradient ... done ( 5.2 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000364129 -0.000817011 0.000744988 2 C : -0.000139113 0.000171096 -0.000637194 3 C : -0.000001057 -0.000592411 0.000532142 4 C : 0.000342076 0.000657241 0.000188637 5 C : -0.000382324 0.000011433 -0.000657599 6 C : 0.000508124 0.000268585 0.000182792 7 C : -0.000084016 -0.001975236 0.004984288 8 C : -0.002537259 0.001433026 -0.000874261 9 C : -0.000592481 0.000528723 -0.000275488 10 C : -0.000838142 -0.004588357 0.001713758 11 C : 0.000255515 0.000969719 0.000150368 12 C : -0.000232413 -0.002069729 -0.001554593 13 C : -0.002803876 -0.000338722 -0.002299776 14 C : -0.000450713 0.000845610 0.001969079 15 C : -0.000597614 0.001520322 -0.001187528 16 C : 0.004123715 0.003527093 0.006262196 17 C : -0.000703869 -0.004807658 -0.000219865 18 C : -0.001253923 -0.000155153 0.000518703 19 C : 0.000308529 0.000147015 0.000170343 20 C : 0.000133697 0.000112339 0.000314560 21 H : 0.000008012 0.000028571 0.000102966 22 H : -0.000007001 -0.000037839 -0.000000377 23 H : -0.000418329 0.000612188 -0.000801413 24 H : -0.000014427 -0.000009147 -0.000007534 25 H : -0.000065208 -0.000019349 0.000046628 26 H : 0.000092263 0.000014787 -0.000068355 27 H : -0.000036709 0.000013776 -0.000021554 28 H : 0.000059582 0.000126773 0.000054671 29 H : -0.000126130 0.000024321 0.000027775 30 H : 0.000131738 -0.000205867 -0.000216516 31 H : 0.000005891 0.000060865 0.000019755 32 H : 0.000198098 0.000375807 -0.000132760 33 H : 0.000148420 -0.000514044 0.000541795 34 H : -0.000095714 0.000266793 -0.000630975 35 H : 0.000867648 -0.000544158 -0.000049257 36 H : 0.001099105 0.000593600 0.000181898 37 H : 0.000172236 -0.000101867 0.000503963 38 H : 0.000037234 -0.000553862 -0.000564528 39 H : 0.000170455 0.000006142 0.000313200 40 H : 0.000040913 -0.000032840 -0.000261012 41 H : 0.000262376 0.000066976 0.000240650 42 H : -0.000301940 -0.000513206 -0.000495241 43 H : 0.000137666 -0.000126239 -0.000107388 44 H : -0.000073085 -0.000042665 0.000182290 45 H : -0.000148080 -0.000300143 0.000327664 46 H : 0.000945979 0.006446369 -0.006727750 47 H : 0.001067392 -0.000627068 -0.001515323 48 H : 0.000601975 -0.000042932 -0.000580597 49 H : -0.000470608 0.000060867 0.000052978 50 H : 0.000302694 0.000156271 -0.000329313 51 H : 0.000045928 0.000264867 -0.000094750 52 H : 0.000041937 -0.000340695 -0.000051406 53 H : -0.000099295 0.000045021 0.000034264 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0001396844 -0.0006835549 0.0002656982 Norm of the Cartesian gradient ... 0.0170910567 RMS gradient ... 0.0013554090 MAX gradient ... 0.0067277499 ------- TIMINGS ------- Total SCF gradient time .... 24.029 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.150 sec ( 0.6%) RI-J Coulomb gradient .... 0.688 sec ( 2.9%) COSX gradient .... 18.009 sec ( 74.9%) XC gradient .... 5.180 sec ( 21.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.0 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.770331315 Eh Current gradient norm .... 0.017091057 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.150 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.003453632 -0.002481324 0.001704893 0.002362131 0.002857643 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00345363 and components: 1. 0.00046046 2. 0.00560372 3. -0.00092177 4. 0.00433223 5. 0.00145844 6. 0.00417875 7. -0.02804437 8. 0.04661901 9. 0.02069566 10. -0.00028667 11. -0.00417247 12. -0.00081328 13. 0.00650372 14. 0.00285693 15. -0.03141586 16. -0.02913533 17. -0.01475695 18. -0.00263825 19. -0.00036892 20. 0.00056779 21. -0.00110357 22. -0.00182072 23. 0.00169524 24. 0.00003468 25. -0.00039640 26. -0.00036388 27. -0.00029379 28. 0.00002418 29. 0.00015736 30. -0.00084317 31. -0.00018711 32. 0.00062895 33. 0.00169164 34. -0.00029140 35. -0.00079830 36. -0.00144649 37. -0.00573107 38. 0.00080480 39. 0.00012266 40. -0.00088572 41. -0.00000015 42. -0.00029713 43. -0.00047466 44. -0.00073102 45. -0.00064844 46. -0.00024647 47. 0.00000341 48. 0.12592101 49. -0.39068238 50. 0.00197633 51. -0.00028868 52. -0.00112360 53. -0.00014205 54. 0.00173323 55. -0.00070354 56. 0.00024725 57. 0.00028072 58. 0.00288667 59. -0.00317897 60. 0.01366375 61. -0.01360388 62. 0.00042653 63. -0.00267134 64. 0.00004697 65. -0.01143305 66. 0.00938390 67. -0.00175481 68. 0.00649722 69. -0.00403921 70. -0.00081347 71. 0.00259006 72. -0.00102573 73. 0.00253174 74. 0.00061949 75. 0.00594259 76. -0.00019116 77. 0.00172615 78. -0.00371212 79. -0.00160579 80. -0.00245244 81. -0.00172231 82. -0.00038044 83. -0.00291469 84. -0.00107765 85. 0.00591505 86. 0.00016280 87. -0.01429600 88. 0.00570846 89. -0.01565725 90. 0.05310777 91. -0.02173680 92. 0.00031858 93. -0.01577158 94. 0.02510683 95. -0.00458100 96. -0.01439928 97. 0.00468643 98. 0.00461940 99. -0.01340659 100. 0.12373647 101. 0.04915177 102. -0.11839456 103. -0.00920317 104. 0.02545703 105. -0.00642158 106. -0.01457760 107. 0.01318409 108. 0.00998206 109. 0.00158982 110. -0.00121689 111. 0.00614236 112. -0.00307248 113. -0.00174898 114. 0.00128463 115. 0.00119219 116. -0.00411819 117. 0.00351573 118. 0.00159427 119. -0.00459197 120. -0.00039220 121. -0.00276200 122. 0.00252684 123. 0.00402933 124. -0.00715503 125. 0.01270240 126. -0.01939425 127. 0.00953735 128. -0.00073740 129. 0.00328769 130. 0.00044511 131. -0.00627054 132. 0.00299178 133. -0.00105514 134. 0.00073801 135. -0.00108019 136. -0.00037598 137. -0.00423120 138. 0.00162105 139. 0.00041589 140. 0.00356218 141. -0.02054100 142. 0.00687751 143. 0.07025861 144. -0.21422465 145. 0.01519510 146. 0.02891190 147. 0.00250707 148. -0.00033304 149. 0.01282510 150. -0.01051673 151. -0.00041372 152. -0.00406016 153. -0.01311002 154. 0.00435329 155. -0.00234649 156. 0.00567238 157. 0.00400448 158. 0.00219445 159. -0.00121997 160. -0.00524576 161. -0.00557307 162. 0.00335661 163. 0.00332682 164. 0.00470101 165. 0.00124018 166. 0.00180318 167. 0.00008884 168. -0.00052599 169. 0.00320578 170. -0.00531072 171. 0.09048818 172. 0.00277237 173. 0.01830876 174. 0.00002716 175. 0.02105397 176. 0.24496309 177. 0.26164594 178. 0.23810293 179. 0.24401899 180. 0.26259005 181. -0.00902854 182. -0.01350073 183. -0.01048641 184. -0.01854610 185. -0.02156041 186. -0.00601423 187. 0.00389909 188. -0.00271617 189. 0.00777994 190. 0.00342540 191. -0.00224248 192. 0.00163837 193. -0.00095547 194. -0.00144787 195. -0.00534666 196. -0.00072202 197. -0.00583905 198. -0.00511320 199. -0.04292671 200. 0.00855606 201. 0.01095603 202. 0.00581160 203. -0.04532668 204. -0.04807114 205. -0.02722158 206. -0.02897932 207. -0.02769332 208. -0.04002197 209. -0.01489293 210. -0.04177971 211. -0.00523108 212. 0.01841281 213. 0.01908621 214. 0.04855002 215. 0.07219391 216. -0.03469489 217. -0.04446597 218. 0.12733121 219. 0.07627972 220. -0.04739653 221. 0.12440064 222. 0.07334915 223. -0.01985121 224. -0.01492909 225. -0.01433966 226. -0.02261353 227. -0.01769141 228. -0.01157734 229. -0.01865356 230. -0.01899547 231. -0.01522717 232. -0.01473345 233. -0.01815984 234. -0.01850174 235. -0.02158492 236. -0.01949583 237. -0.02303252 238. -0.02458087 239. -0.02249178 240. -0.02602847 241. 0.01102964 242. 0.00769813 243. 0.00754517 244. 0.01471862 245. 0.01138712 246. 0.01123416 247. 0.00802353 248. -0.00842669 249. -0.01524779 250. 0.00313355 251. -0.01331667 252. -0.02013777 253. -0.04542495 254. -0.04038409 255. 0.13228657 256. 0.13732743 257. 0.15216402 258. 0.14405663 259. -0.01532840 260. 0.03758788 261. -0.02554749 262. -0.04056135 263. -0.19994638 264. -0.14703010 265. 0.22766614 266. 0.14721004 267. -0.03249115 268. 0.23137614 269. 0.15092003 270. -0.02878115 271. 0.01195963 272. 0.02199730 273. 0.01626784 274. 0.01174358 275. 0.02178124 276. 0.01605179 277. -0.02047391 278. -0.03126051 279. -0.02904662 280. -0.01255444 281. -0.02334103 282. -0.02112714 283. 0.03602737 284. -0.02334158 285. -0.01767278 286. 0.02887984 287. -0.03048910 288. -0.02482030 289. 0.01325014 290. 0.02150974 291. 0.01671091 292. -0.00188430 293. -0.00467330 294. 0.00960787 295. 0.00015843 296. -0.00263057 297. 0.01678083 298. 0.01165060 299. 0.01332006 300. 0.02157966 301. -0.01574005 302. 0.02476633 303. -0.06599895 304. -0.11538604 Lambda that maximizes along the TS mode: 0.00079502 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00151104 step = -0.05097029 In cycle 2: lambdaN = -0.00126646 step = -0.00024458 In cycle 3: lambdaN = -0.00123152 step = -0.00003493 In cycle 4: lambdaN = -0.00123109 step = -0.00000044 In cycle 5: lambdaN = -0.00123109 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0514 fct2 99990.0525 fct3 0.0000 lambda1 -0.0525 lambda2 -99990.0525 Using lambda anyway Hessian diagonal increased by 0.0027 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00077231 and components: 1. 0.00046046 2. 0.00560372 3. -0.00092177 4. 0.00433223 5. 0.00145844 6. 0.00417875 7. -0.02804437 8. 0.04661901 9. 0.02069566 10. -0.00028667 11. -0.00417247 12. -0.00081328 13. 0.00650372 14. 0.00285693 15. -0.03141586 16. -0.02913533 17. -0.01475695 18. -0.00263825 19. -0.00036892 20. 0.00056779 21. -0.00110357 22. -0.00182072 23. 0.00169524 24. 0.00003468 25. -0.00039640 26. -0.00036388 27. -0.00029379 28. 0.00002418 29. 0.00015736 30. -0.00084317 31. -0.00018711 32. 0.00062895 33. 0.00169164 34. -0.00029140 35. -0.00079830 36. -0.00144649 37. -0.00573107 38. 0.00080480 39. 0.00012266 40. -0.00088572 41. -0.00000015 42. -0.00029713 43. -0.00047466 44. -0.00073102 45. -0.00064844 46. -0.00024647 47. 0.00000341 48. 0.12592101 49. -0.39068238 50. 0.00197633 51. -0.00028868 52. -0.00112360 53. -0.00014205 54. 0.00173323 55. -0.00070354 56. 0.00024725 57. 0.00028072 58. 0.00288667 59. -0.00317897 60. 0.01366375 61. -0.01360388 62. 0.00042653 63. -0.00267134 64. 0.00004697 65. -0.01143305 66. 0.00938390 67. -0.00175481 68. 0.00649722 69. -0.00403921 70. -0.00081347 71. 0.00259006 72. -0.00102573 73. 0.00253174 74. 0.00061949 75. 0.00594259 76. -0.00019116 77. 0.00172615 78. -0.00371212 79. -0.00160579 80. -0.00245244 81. -0.00172231 82. -0.00038044 83. -0.00291469 84. -0.00107765 85. 0.00591505 86. 0.00016280 87. -0.01429600 88. 0.00570846 89. -0.01565725 90. 0.05310777 91. -0.02173680 92. 0.00031858 93. -0.01577158 94. 0.02510683 95. -0.00458100 96. -0.01439928 97. 0.00468643 98. 0.00461940 99. -0.01340659 100. 0.12373647 101. 0.04915177 102. -0.11839456 103. -0.00920317 104. 0.02545703 105. -0.00642158 106. -0.01457760 107. 0.01318409 108. 0.00998206 109. 0.00158982 110. -0.00121689 111. 0.00614236 112. -0.00307248 113. -0.00174898 114. 0.00128463 115. 0.00119219 116. -0.00411819 117. 0.00351573 118. 0.00159427 119. -0.00459197 120. -0.00039220 121. -0.00276200 122. 0.00252684 123. 0.00402933 124. -0.00715503 125. 0.01270240 126. -0.01939425 127. 0.00953735 128. -0.00073740 129. 0.00328769 130. 0.00044511 131. -0.00627054 132. 0.00299178 133. -0.00105514 134. 0.00073801 135. -0.00108019 136. -0.00037598 137. -0.00423120 138. 0.00162105 139. 0.00041589 140. 0.00356218 141. -0.02054100 142. 0.00687751 143. 0.07025861 144. -0.21422465 145. 0.01519510 146. 0.02891190 147. 0.00250707 148. -0.00033304 149. 0.01282510 150. -0.01051673 151. -0.00041372 152. -0.00406016 153. -0.01311002 154. 0.00435329 155. -0.00234649 156. 0.00567238 157. 0.00400448 158. 0.00219445 159. -0.00121997 160. -0.00524576 161. -0.00557307 162. 0.00335661 163. 0.00332682 164. 0.00470101 165. 0.00124018 166. 0.00180318 167. 0.00008884 168. -0.00052599 169. 0.00320578 170. -0.00531072 171. 0.09048818 172. 0.00277237 173. 0.01830876 174. 0.00002716 175. 0.02105397 176. 0.24496309 177. 0.26164594 178. 0.23810293 179. 0.24401899 180. 0.26259005 181. -0.00902854 182. -0.01350073 183. -0.01048641 184. -0.01854610 185. -0.02156041 186. -0.00601423 187. 0.00389909 188. -0.00271617 189. 0.00777994 190. 0.00342540 191. -0.00224248 192. 0.00163837 193. -0.00095547 194. -0.00144787 195. -0.00534666 196. -0.00072202 197. -0.00583905 198. -0.00511320 199. -0.04292671 200. 0.00855606 201. 0.01095603 202. 0.00581160 203. -0.04532668 204. -0.04807114 205. -0.02722158 206. -0.02897932 207. -0.02769332 208. -0.04002197 209. -0.01489293 210. -0.04177971 211. -0.00523108 212. 0.01841281 213. 0.01908621 214. 0.04855002 215. 0.07219391 216. -0.03469489 217. -0.04446597 218. 0.12733121 219. 0.07627972 220. -0.04739653 221. 0.12440064 222. 0.07334915 223. -0.01985121 224. -0.01492909 225. -0.01433966 226. -0.02261353 227. -0.01769141 228. -0.01157734 229. -0.01865356 230. -0.01899547 231. -0.01522717 232. -0.01473345 233. -0.01815984 234. -0.01850174 235. -0.02158492 236. -0.01949583 237. -0.02303252 238. -0.02458087 239. -0.02249178 240. -0.02602847 241. 0.01102964 242. 0.00769813 243. 0.00754517 244. 0.01471862 245. 0.01138712 246. 0.01123416 247. 0.00802353 248. -0.00842669 249. -0.01524779 250. 0.00313355 251. -0.01331667 252. -0.02013777 253. -0.04542495 254. -0.04038409 255. 0.13228657 256. 0.13732743 257. 0.15216402 258. 0.14405663 259. -0.01532840 260. 0.03758788 261. -0.02554749 262. -0.04056135 263. -0.19994638 264. -0.14703010 265. 0.22766614 266. 0.14721004 267. -0.03249115 268. 0.23137614 269. 0.15092003 270. -0.02878115 271. 0.01195963 272. 0.02199730 273. 0.01626784 274. 0.01174358 275. 0.02178124 276. 0.01605179 277. -0.02047391 278. -0.03126051 279. -0.02904662 280. -0.01255444 281. -0.02334103 282. -0.02112714 283. 0.03602737 284. -0.02334158 285. -0.01767278 286. 0.02887984 287. -0.03048910 288. -0.02482030 289. 0.01325014 290. 0.02150974 291. 0.01671091 292. -0.00188430 293. -0.00467330 294. 0.00960787 295. 0.00015843 296. -0.00263057 297. 0.01678083 298. 0.01165060 299. 0.01332006 300. 0.02157966 301. -0.01574005 302. 0.02476633 303. -0.06599895 304. -0.11538604 Lambda that maximizes along the TS mode: 0.00149185 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00024830 step = 0.00024830 In cycle 2: lambdaN = -0.00085561 step = 0.00060731 In cycle 3: lambdaN = -0.00196421 step = 0.00110860 In cycle 4: lambdaN = -0.00255845 step = 0.00059424 In cycle 5: lambdaN = -0.00259548 step = 0.00003703 In cycle 6: lambdaN = -0.00259557 step = 0.00000009 In cycle 7: lambdaN = -0.00259557 step = 0.00000000 Lambda that minimizes along all other modes: -0.00259557 Calculated stepsize too large ( 0.9671 > 0.1500). Scaled with 0.1551. The final length of the internal step .... 0.1500 Converting the step to Cartesian space: Initial RMS(Int)= 0.0086030900 Transforming coordinates: Iter 0: RMS(Cart)= 0.0352500819 RMS(Int)= 0.0085943231 done Storing new coordinates .... done The predicted energy change is .... 0.001216468 Previously predicted energy change .... -0.000341305 Actually observed energy change .... -0.000336833 Ratio of predicted to observed change .... 0.986897014 New trust radius .... 0.225000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003368326 0.0000050000 NO RMS gradient 0.0007767659 0.0001000000 NO MAX gradient 0.0056942336 0.0003000000 NO RMS step 0.0086030900 0.0020000000 NO MAX step 0.0465306815 0.0040000000 NO ........................................................ Max(Bonds) 0.0246 Max(Angles) 1.62 Max(Dihed) 2.38 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3311 -0.000214 0.0001 1.3312 2. B(C 2,C 1) 1.5206 0.000233 -0.0000 1.5206 3. B(C 3,C 2) 1.5392 -0.000028 -0.0000 1.5392 4. B(C 4,C 2) 1.5404 -0.000029 -0.0000 1.5404 5. B(C 5,C 4) 1.5305 0.000320 -0.0000 1.5305 6. B(C 6,C 5) 1.5403 0.000683 0.0004 1.5407 7. B(C 7,C 6) 1.5721 0.001353 -0.0037 1.5683 8. B(C 8,C 6) 1.4981 -0.002882 0.0049 1.5030 9. B(C 9,C 8) 1.4929 -0.003782 0.0022 1.4950 10. B(C 10,C 9) 1.5196 -0.000713 0.0001 1.5198 11. B(C 11,C 10) 1.5212 0.002142 -0.0009 1.5202 12. B(C 12,C 11) 1.5367 -0.001768 0.0003 1.5370 13. B(C 13,C 12) 1.5368 -0.001093 0.0010 1.5377 14. B(C 14,C 12) 1.5316 -0.000866 0.0006 1.5322 15. B(C 15,C 8) 1.4304 -0.000929 -0.0023 1.4280 16. B(C 15,C 12) 1.5588 0.002323 -0.0030 1.5558 17. B(C 16,C 15) 1.5414 0.005014 -0.0025 1.5388 18. B(C 17,C 16) 1.5214 -0.001603 0.0001 1.5215 19. B(C 18,C 17) 1.5226 0.000386 -0.0002 1.5225 20. B(C 18,C 6) 1.5468 0.000455 0.0004 1.5472 21. B(C 19,C 18) 1.5275 -0.000296 -0.0000 1.5275 22. B(C 19,C 2) 1.5398 -0.000566 0.0000 1.5399 23. B(H 20,C 0) 1.0935 0.000080 0.0000 1.0935 24. B(H 21,C 0) 1.0911 0.000005 -0.0000 1.0910 25. B(H 22,C 1) 1.0965 0.000014 0.0000 1.0965 26. B(H 23,C 3) 1.0997 0.000007 0.0000 1.0997 27. B(H 24,C 3) 1.1009 0.000076 -0.0000 1.1009 28. B(H 25,C 3) 1.0990 0.000054 -0.0000 1.0990 29. B(H 26,C 4) 1.0997 -0.000032 0.0000 1.0997 30. B(H 27,C 4) 1.1019 0.000000 -0.0000 1.1018 31. B(H 28,C 5) 1.0994 0.000043 -0.0000 1.0994 32. B(H 29,C 5) 1.1031 -0.000129 0.0001 1.1032 33. B(H 30,C 7) 1.0981 0.000062 0.0002 1.0983 34. B(H 31,C 7) 1.0990 -0.000206 0.0000 1.0990 35. B(H 32,C 7) 1.0972 -0.000068 -0.0000 1.0972 36. B(H 33,C 9) 1.1065 0.000632 -0.0002 1.1064 37. B(H 34,C 9) 1.1012 0.000569 -0.0007 1.1005 38. B(H 35,C 10) 1.1036 -0.000093 0.0000 1.1037 39. B(H 36,C 10) 1.0971 0.000010 0.0000 1.0972 40. B(H 37,C 11) 1.1036 0.000210 -0.0001 1.1035 41. B(H 38,C 11) 1.0991 -0.000023 0.0000 1.0991 42. B(H 39,C 13) 1.0971 0.000066 -0.0000 1.0971 43. B(H 40,C 13) 1.1013 -0.000038 -0.0000 1.1012 44. B(H 41,C 13) 1.0993 0.000018 -0.0001 1.0992 45. B(H 42,C 14) 1.1001 0.000157 -0.0001 1.0999 46. B(H 43,C 14) 1.1011 0.000126 -0.0000 1.1010 47. B(H 44,C 14) 1.0989 0.000108 -0.0000 1.0989 48. B(H 45,C 15) 1.1883 -0.002125 0.0116 1.1999 49. B(H 45,C 8) 1.4971 -0.005694 -0.0246 1.4724 0.39 50. B(H 46,C 16) 1.0998 -0.000701 0.0004 1.1002 51. B(H 47,C 16) 1.0942 -0.000195 0.0001 1.0943 52. B(H 48,C 17) 1.1016 0.000062 -0.0002 1.1015 53. B(H 49,C 17) 1.0988 -0.000044 -0.0000 1.0988 54. B(H 50,C 18) 1.1063 -0.000171 0.0002 1.1065 55. B(H 51,C 19) 1.1032 -0.000033 -0.0001 1.1032 56. B(H 52,C 19) 1.1021 -0.000060 0.0000 1.1022 57. A(H 20,C 0,H 21) 116.70 0.000046 -0.00 116.70 58. A(C 1,C 0,H 21) 120.99 -0.000029 0.00 120.99 59. A(C 1,C 0,H 20) 122.32 -0.000018 -0.00 122.31 60. A(C 2,C 1,H 22) 115.62 0.000129 0.01 115.63 61. A(C 0,C 1,C 2) 125.72 -0.000061 -0.01 125.71 62. A(C 0,C 1,H 22) 118.62 -0.000065 0.01 118.63 63. A(C 4,C 2,C 19) 108.79 -0.000016 -0.02 108.77 64. A(C 3,C 2,C 4) 110.53 -0.000166 0.01 110.54 65. A(C 1,C 2,C 4) 110.86 0.000280 -0.02 110.84 66. A(C 1,C 2,C 3) 108.02 -0.000009 0.01 108.04 67. A(C 3,C 2,C 19) 110.65 0.000157 -0.01 110.65 68. A(C 1,C 2,C 19) 107.95 -0.000243 0.03 107.98 69. A(H 24,C 3,H 25) 108.11 0.000140 -0.03 108.08 70. A(H 23,C 3,H 25) 107.58 -0.000057 0.00 107.58 71. A(H 23,C 3,H 24) 107.73 -0.000008 0.01 107.74 72. A(C 2,C 3,H 23) 110.40 -0.000058 0.00 110.40 73. A(C 2,C 3,H 25) 109.92 -0.000092 0.01 109.93 74. A(C 2,C 3,H 24) 112.93 0.000074 0.00 112.93 75. A(C 5,C 4,H 26) 108.29 0.000088 0.02 108.31 76. A(C 2,C 4,H 27) 109.06 0.000101 -0.02 109.04 77. A(C 2,C 4,C 5) 113.64 0.000032 0.02 113.66 78. A(C 2,C 4,H 26) 109.82 -0.000086 -0.01 109.80 79. A(C 5,C 4,H 27) 109.74 -0.000005 -0.01 109.72 80. A(H 26,C 4,H 27) 106.03 -0.000143 -0.00 106.02 81. A(C 6,C 5,H 28) 110.49 -0.000087 -0.03 110.46 82. A(C 4,C 5,C 6) 111.73 0.000011 0.04 111.76 83. A(C 4,C 5,H 28) 108.57 -0.000129 -0.05 108.52 84. A(C 4,C 5,H 29) 109.90 0.000095 -0.00 109.89 85. A(C 6,C 5,H 29) 108.93 0.000012 0.06 108.99 86. A(H 28,C 5,H 29) 107.12 0.000102 -0.02 107.11 87. A(C 5,C 6,C 18) 109.14 -0.000548 -0.15 108.99 88. A(C 7,C 6,C 18) 112.00 0.000419 0.06 112.06 89. A(C 8,C 6,C 18) 112.37 0.000692 -0.24 112.12 90. A(C 7,C 6,C 8) 98.32 -0.001935 0.74 99.06 91. A(C 5,C 6,C 8) 115.07 0.001018 -0.35 114.72 92. A(C 5,C 6,C 7) 109.59 0.000301 0.04 109.62 93. A(H 30,C 7,H 32) 108.23 0.000555 -0.19 108.05 94. A(C 6,C 7,H 32) 108.47 -0.001173 0.33 108.80 95. A(H 30,C 7,H 31) 108.48 -0.000255 -0.05 108.42 96. A(C 6,C 7,H 31) 113.55 0.000655 -0.19 113.36 97. A(C 6,C 7,H 30) 110.49 0.000084 0.05 110.54 98. A(H 31,C 7,H 32) 107.45 0.000147 0.05 107.50 99. A(C 6,C 8,C 15) 121.71 0.000136 -0.14 121.57 100. A(C 15,C 8,H 45) 47.83 0.000309 1.04 48.87 101. A(C 9,C 8,H 45) 98.95 -0.001327 0.78 99.73 102. A(C 6,C 8,H 45) 119.41 0.000682 -1.22 118.18 103. A(C 6,C 8,C 9) 118.65 0.000127 -0.08 118.57 104. A(C 9,C 8,C 15) 119.57 -0.000288 0.26 119.82 105. A(C 8,C 9,C 10) 114.44 0.001185 -0.06 114.38 106. A(C 10,C 9,H 34) 112.33 0.000763 -0.19 112.13 107. A(H 33,C 9,H 34) 105.00 -0.000105 0.12 105.12 108. A(C 8,C 9,H 34) 107.47 -0.000919 0.19 107.66 109. A(C 10,C 9,H 33) 111.02 -0.000316 0.04 111.06 110. A(C 8,C 9,H 33) 105.95 -0.000807 -0.07 105.88 111. A(C 9,C 10,C 11) 108.98 -0.000559 0.10 109.07 112. A(C 11,C 10,H 36) 111.63 0.000658 -0.06 111.57 113. A(H 35,C 10,H 36) 105.97 -0.000465 0.02 105.99 114. A(C 9,C 10,H 36) 109.54 0.000076 -0.01 109.53 115. A(C 11,C 10,H 35) 111.19 0.000839 -0.05 111.13 116. A(C 9,C 10,H 35) 109.49 -0.000562 0.00 109.49 117. A(C 10,C 11,C 12) 112.81 0.000167 0.02 112.83 118. A(H 37,C 11,H 38) 106.69 0.000145 -0.01 106.68 119. A(C 12,C 11,H 38) 108.65 0.000058 -0.06 108.58 120. A(C 10,C 11,H 38) 111.23 -0.000253 0.03 111.26 121. A(C 12,C 11,H 37) 108.81 -0.000460 0.01 108.82 122. A(C 10,C 11,H 37) 108.44 0.000334 0.02 108.46 123. A(C 11,C 12,C 14) 110.93 0.000110 0.03 110.96 124. A(C 11,C 12,C 13) 107.43 0.000406 -0.08 107.35 125. A(C 14,C 12,C 15) 109.52 0.000622 0.07 109.59 126. A(C 13,C 12,C 15) 108.63 0.000616 -0.17 108.46 127. A(C 11,C 12,C 15) 110.74 -0.001139 0.16 110.90 128. A(C 13,C 12,C 14) 109.53 -0.000614 -0.02 109.51 129. A(H 39,C 13,H 41) 106.92 -0.000733 0.06 106.98 130. A(H 40,C 13,H 41) 107.62 0.000122 0.00 107.63 131. A(C 12,C 13,H 41) 108.60 0.001099 -0.11 108.49 132. A(H 39,C 13,H 40) 108.78 0.000073 0.05 108.83 133. A(C 12,C 13,H 40) 111.51 -0.000645 0.02 111.53 134. A(C 12,C 13,H 39) 113.16 0.000088 -0.01 113.15 135. A(H 43,C 14,H 44) 107.78 -0.000205 -0.01 107.77 136. A(H 42,C 14,H 44) 107.51 -0.000294 0.00 107.51 137. A(C 12,C 14,H 44) 109.93 0.000683 -0.08 109.84 138. A(H 42,C 14,H 43) 108.16 0.000003 0.04 108.19 139. A(C 12,C 14,H 43) 111.86 0.000212 -0.01 111.86 140. A(C 12,C 14,H 42) 111.44 -0.000423 0.05 111.49 141. A(C 16,C 15,H 45) 107.20 0.001923 -0.48 106.72 142. A(C 12,C 15,C 16) 116.02 -0.000968 0.09 116.11 143. A(C 12,C 15,H 45) 108.38 0.000631 0.42 108.81 144. A(C 8,C 15,H 45) 69.03 -0.002052 -1.62 67.41 145. A(C 8,C 15,C 16) 120.67 0.000356 0.14 120.82 146. A(C 8,C 15,C 12) 121.11 0.000507 0.30 121.41 147. A(H 46,C 16,H 47) 106.00 0.000384 -0.04 105.96 148. A(C 15,C 16,C 17) 113.87 -0.001649 0.15 114.02 149. A(C 17,C 16,H 47) 110.46 -0.000930 0.13 110.58 150. A(C 15,C 16,H 47) 108.59 0.000973 -0.09 108.50 151. A(C 17,C 16,H 46) 109.08 -0.000548 0.07 109.15 152. A(C 15,C 16,H 46) 108.52 0.001965 -0.22 108.30 153. A(C 16,C 17,C 18) 110.41 0.000391 -0.07 110.35 154. A(C 18,C 17,H 49) 109.96 -0.000256 0.06 110.03 155. A(C 16,C 17,H 49) 109.55 0.000111 -0.07 109.48 156. A(C 18,C 17,H 48) 110.13 -0.000031 -0.01 110.12 157. A(H 48,C 17,H 49) 106.12 0.000085 0.05 106.17 158. A(C 16,C 17,H 48) 110.57 -0.000317 0.04 110.61 159. A(C 6,C 18,C 17) 111.02 0.000331 -0.04 110.97 160. A(C 19,C 18,H 50) 107.42 0.000087 -0.04 107.38 161. A(C 17,C 18,H 50) 107.65 0.000290 -0.03 107.63 162. A(C 6,C 18,H 50) 105.84 -0.000195 0.06 105.90 163. A(C 17,C 18,C 19) 112.46 -0.000736 0.02 112.48 164. A(C 6,C 18,C 19) 112.07 0.000253 0.03 112.09 165. A(H 51,C 19,H 52) 105.56 -0.000045 0.03 105.59 166. A(C 18,C 19,H 52) 108.14 -0.000222 0.03 108.17 167. A(C 2,C 19,H 52) 109.10 -0.000003 0.01 109.11 168. A(C 18,C 19,H 51) 109.74 -0.000101 -0.01 109.73 169. A(C 2,C 19,H 51) 109.35 0.000056 0.01 109.36 170. A(C 2,C 19,C 18) 114.56 0.000286 -0.06 114.50 171. A(C 8,H 45,C 15) 63.14 0.001743 0.58 63.72 172. D(H 22,C 1,C 0,H 20) -179.58 0.000001 -0.00 -179.58 173. D(C 2,C 1,C 0,H 21) 177.94 0.000037 0.05 177.99 174. D(H 22,C 1,C 0,H 21) 0.21 -0.000064 0.01 0.22 175. D(C 2,C 1,C 0,H 20) -1.85 0.000101 0.04 -1.82 176. D(C 3,C 2,C 1,C 0) -81.21 0.000913 0.33 -80.88 177. D(C 4,C 2,C 1,H 22) -142.18 0.000967 0.38 -141.80 0.26 178. D(C 19,C 2,C 1,C 0) 159.10 0.000866 0.31 159.42 179. D(C 4,C 2,C 1,C 0) 40.04 0.000873 0.34 40.38 180. D(C 3,C 2,C 1,H 22) 96.58 0.001007 0.37 96.95 0.26 181. D(H 24,C 3,C 2,C 19) -58.98 -0.000083 -0.05 -59.03 182. D(H 24,C 3,C 2,C 4) 61.60 -0.000109 -0.08 61.52 183. D(H 23,C 3,C 2,C 4) -177.74 -0.000111 -0.06 -177.80 184. D(H 23,C 3,C 2,C 1) -56.29 0.000126 -0.07 -56.36 185. D(H 24,C 3,C 2,C 1) -176.95 0.000128 -0.09 -177.04 186. D(H 23,C 3,C 2,C 19) 61.69 -0.000084 -0.04 61.65 187. D(H 26,C 4,C 2,C 19) 173.83 -0.000013 -0.00 173.83 188. D(C 5,C 4,C 2,C 1) 170.94 -0.000226 -0.03 170.91 189. D(H 26,C 4,C 2,C 3) 52.15 -0.000093 0.01 52.16 190. D(H 26,C 4,C 2,C 1) -67.61 -0.000155 0.00 -67.60 191. D(C 5,C 4,C 2,C 19) 52.38 -0.000085 -0.04 52.34 192. D(C 5,C 4,C 2,C 3) -69.30 -0.000165 -0.02 -69.32 193. D(H 28,C 5,C 4,H 27) -56.68 0.000142 0.01 -56.67 194. D(H 28,C 5,C 4,H 26) 58.63 0.000018 0.01 58.64 195. D(C 6,C 5,C 4,H 27) 65.42 -0.000047 -0.04 65.39 196. D(H 28,C 5,C 4,C 2) -179.07 -0.000008 0.02 -179.04 197. D(C 6,C 5,C 4,H 26) -179.27 -0.000172 -0.03 -179.30 198. D(C 6,C 5,C 4,C 2) -56.97 -0.000197 -0.02 -56.99 199. D(C 8,C 6,C 5,C 4) -176.81 0.001245 -0.69 -177.50 200. D(C 7,C 6,C 5,H 29) 171.23 -0.000530 -0.00 171.23 201. D(C 7,C 6,C 5,C 4) -67.18 -0.000396 0.06 -67.12 202. D(C 7,C 6,C 5,H 28) 53.82 -0.000612 -0.00 53.81 203. D(C 8,C 6,C 5,H 29) 61.59 0.001110 -0.75 60.84 204. D(C 8,C 6,C 5,H 28) -55.82 0.001029 -0.75 -56.57 205. D(H 31,C 7,C 6,C 8) -40.62 0.000142 -0.54 -41.16 206. D(H 31,C 7,C 6,C 5) -161.05 -0.000153 -0.53 -161.58 207. D(H 30,C 7,C 6,C 18) -160.19 0.000253 -0.57 -160.76 208. D(H 30,C 7,C 6,C 8) 81.52 0.000340 -0.71 80.81 209. D(H 31,C 7,C 6,C 18) 77.67 0.000055 -0.40 77.27 210. D(H 30,C 7,C 6,C 5) -38.91 0.000045 -0.70 -39.61 211. D(C 15,C 8,C 6,C 7) 96.86 0.000559 -0.31 96.55 212. D(C 15,C 8,C 6,C 5) -146.88 0.000164 0.04 -146.84 213. D(C 9,C 8,C 6,C 18) 155.72 0.000314 -0.00 155.72 214. D(C 9,C 8,C 6,C 7) -86.27 0.000008 0.37 -85.90 215. D(C 9,C 8,C 6,C 5) 29.99 -0.000387 0.72 30.72 216. D(C 15,C 8,C 6,C 18) -21.15 0.000864 -0.69 -21.84 217. D(H 33,C 9,C 8,H 45) -165.69 0.000175 -0.13 -165.81 218. D(H 33,C 9,C 8,C 15) -119.47 -0.000204 1.53 -117.94 219. D(H 33,C 9,C 8,C 6) 63.59 0.000321 0.88 64.46 220. D(C 10,C 9,C 8,H 45) -43.02 -0.000061 -0.17 -43.19 221. D(C 10,C 9,C 8,C 15) 3.19 -0.000440 1.49 4.68 222. D(C 10,C 9,C 8,C 6) -173.75 0.000085 0.84 -172.91 223. D(H 35,C 10,C 9,H 33) -164.79 0.000242 -0.38 -165.17 224. D(H 35,C 10,C 9,C 8) 75.34 0.000697 -0.28 75.06 225. D(C 11,C 10,C 9,H 34) -169.36 0.000063 -0.33 -169.69 226. D(C 11,C 10,C 9,H 33) 73.40 -0.000087 -0.38 73.03 227. D(C 11,C 10,C 9,C 8) -46.47 0.000367 -0.27 -46.74 228. D(H 35,C 10,C 9,H 34) -47.56 0.000392 -0.33 -47.89 229. D(H 37,C 11,C 10,H 35) -176.41 0.000642 -0.31 -176.72 230. D(H 37,C 11,C 10,C 9) -55.64 0.000105 -0.28 -55.92 231. D(H 37,C 11,C 10,H 36) 65.48 0.000247 -0.27 65.22 232. D(C 12,C 11,C 10,H 36) -173.92 0.000004 -0.23 -174.15 233. D(C 12,C 11,C 10,H 35) -55.81 0.000399 -0.28 -56.09 234. D(C 12,C 11,C 10,C 9) 64.96 -0.000138 -0.24 64.71 235. D(C 14,C 12,C 11,H 38) -39.41 0.000404 -0.26 -39.67 236. D(C 14,C 12,C 11,H 37) -155.21 0.000448 -0.21 -155.42 237. D(C 14,C 12,C 11,C 10) 84.41 0.000236 -0.26 84.15 238. D(C 13,C 12,C 11,H 38) 80.27 -0.000028 -0.31 79.96 239. D(C 13,C 12,C 11,H 37) -35.52 0.000016 -0.27 -35.79 240. D(C 13,C 12,C 11,C 10) -155.91 -0.000196 -0.31 -156.22 241. D(H 40,C 13,C 12,C 15) -49.17 0.000530 0.21 -48.96 242. D(H 40,C 13,C 12,C 14) -168.76 -0.000232 0.24 -168.52 243. D(H 40,C 13,C 12,C 11) 70.66 -0.000255 0.26 70.93 244. D(H 39,C 13,C 12,C 15) 73.84 0.000198 0.28 74.12 245. D(H 39,C 13,C 12,C 14) -45.75 -0.000564 0.31 -45.44 246. D(H 39,C 13,C 12,C 11) -166.32 -0.000587 0.33 -165.99 247. D(H 43,C 14,C 12,C 15) 67.79 -0.000592 0.04 67.83 248. D(H 43,C 14,C 12,C 13) -173.17 0.000164 -0.14 -173.30 249. D(H 43,C 14,C 12,C 11) -54.74 0.000347 -0.23 -54.97 250. D(H 42,C 14,C 12,C 15) -53.43 -0.000446 -0.04 -53.47 251. D(H 42,C 14,C 12,C 13) 65.61 0.000311 -0.22 65.40 252. D(H 42,C 14,C 12,C 11) -175.96 0.000493 -0.31 -176.27 253. D(C 16,C 15,C 12,C 14) 66.82 0.000139 -0.36 66.46 254. D(C 16,C 15,C 12,C 13) -52.78 0.000149 -0.28 -53.05 255. D(C 8,C 15,C 12,C 14) -129.90 -0.000202 1.51 -128.39 256. D(C 8,C 15,C 12,C 13) 110.51 -0.000192 1.59 112.10 257. D(C 8,C 15,C 12,C 11) -7.24 -0.000398 1.70 -5.54 258. D(C 16,C 15,C 8,H 45) -98.10 -0.001085 1.49 -96.61 259. D(C 16,C 15,C 8,C 9) -172.29 0.000449 -0.38 -172.67 260. D(C 16,C 15,C 8,C 6) 4.56 -0.000093 0.30 4.85 261. D(C 16,C 15,C 12,C 11) -170.53 -0.000057 -0.17 -170.70 262. D(C 12,C 15,C 8,H 45) 99.39 -0.000512 -0.46 98.93 263. D(C 12,C 15,C 8,C 9) 25.20 0.001023 -2.32 22.88 264. D(C 12,C 15,C 8,C 6) -157.95 0.000480 -1.65 -159.60 265. D(H 46,C 16,C 15,H 45) 29.80 0.000373 2.38 32.18 266. D(H 46,C 16,C 15,C 12) -91.43 -0.001265 2.14 -89.29 267. D(H 46,C 16,C 15,C 8) 105.20 -0.000954 0.25 105.45 268. D(C 17,C 16,C 15,H 45) -91.89 0.000747 2.36 -89.53 269. D(C 17,C 16,C 15,C 12) 146.88 -0.000891 2.11 148.99 270. D(C 17,C 16,C 15,C 8) -16.49 -0.000580 0.23 -16.26 271. D(H 48,C 17,C 16,H 47) 45.29 -0.000284 -0.21 45.07 272. D(H 48,C 17,C 16,H 46) 161.42 -0.000669 -0.16 161.26 273. D(H 48,C 17,C 16,C 15) -77.21 0.000342 -0.29 -77.50 274. D(C 18,C 17,C 16,H 47) 167.42 -0.000273 -0.25 167.17 275. D(C 18,C 17,C 16,H 46) -76.45 -0.000658 -0.19 -76.64 276. D(C 18,C 17,C 16,C 15) 44.93 0.000353 -0.33 44.60 277. D(C 19,C 18,C 17,H 49) 49.73 -0.000432 -0.04 49.69 278. D(C 19,C 18,C 17,H 48) -66.88 -0.000366 -0.13 -67.00 279. D(C 19,C 18,C 17,C 16) 170.73 -0.000207 -0.12 170.61 280. D(C 6,C 18,C 17,H 49) 176.19 -0.000407 -0.02 176.17 281. D(C 6,C 18,C 17,H 48) 59.59 -0.000340 -0.11 59.48 282. D(C 6,C 18,C 17,C 16) -62.81 -0.000182 -0.10 -62.91 283. D(C 19,C 18,C 6,C 8) 176.70 -0.001357 0.63 177.32 284. D(C 19,C 18,C 6,C 7) 67.12 0.000372 -0.18 66.94 285. D(C 19,C 18,C 6,C 5) -54.41 0.000094 -0.16 -54.57 286. D(C 17,C 18,C 6,C 8) 50.02 -0.000836 0.61 50.63 287. D(C 17,C 18,C 6,C 7) -59.56 0.000894 -0.19 -59.75 288. D(C 17,C 18,C 6,C 5) 178.91 0.000615 -0.17 178.74 289. D(C 2,C 19,C 18,H 50) -61.55 0.000130 0.12 -61.42 290. D(C 2,C 19,C 18,C 17) -179.81 0.000145 0.17 -179.64 291. D(C 2,C 19,C 18,C 6) 54.29 0.000085 0.19 54.48 292. D(H 51,C 19,C 2,C 4) 72.36 0.000262 -0.08 72.28 293. D(H 51,C 19,C 2,C 3) -166.03 0.000144 -0.09 -166.12 294. D(H 51,C 19,C 2,C 1) -48.01 0.000077 -0.06 -48.07 295. D(C 18,C 19,C 2,C 4) -51.29 0.000143 -0.03 -51.32 296. D(C 18,C 19,C 2,C 3) 70.32 0.000026 -0.04 70.29 297. D(H 51,C 19,C 18,C 6) -69.15 -0.000119 0.23 -68.92 298. D(C 18,C 19,C 2,C 1) -171.66 -0.000042 -0.01 -171.67 299. D(H 51,C 19,C 18,H 50) 175.01 -0.000074 0.17 175.18 300. D(H 51,C 19,C 18,C 17) 56.75 -0.000059 0.21 56.96 301. D(C 8,H 45,C 15,C 16) 116.95 -0.000452 0.01 116.96 302. D(C 8,H 45,C 15,C 12) -117.11 -0.000022 0.07 -117.04 303. D(C 15,H 45,C 8,C 9) 122.09 0.000766 -0.84 121.25 304. D(C 15,H 45,C 8,C 6) -107.67 0.000245 -1.09 -108.77 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 7.058 %) Internal coordinates : 0.000 s ( 0.141 %) B/P matrices and projection : 0.012 s (36.290 %) Hessian update/contruction : 0.002 s ( 5.063 %) Making the step : 0.013 s (39.383 %) Converting the step to Cartesian: 0.001 s ( 2.696 %) Storing new data : 0.000 s ( 0.141 %) Checking convergence : 0.000 s ( 0.135 %) Final printing : 0.003 s ( 9.082 %) Total time : 0.032 s Time for energy+gradient : 70.282 s Time for complete geometry iter : 70.514 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.586812 -0.136082 -1.471736 C 4.486704 -0.883762 -1.419526 C 3.308317 -0.664663 -0.483820 C 3.671051 -1.262427 0.887417 C 2.985461 0.835621 -0.351133 C 1.680246 1.119250 0.396176 C 0.478106 0.421657 -0.268662 C 0.208791 1.062292 -1.674625 C -0.848770 0.703769 0.378260 C -1.053375 2.027274 1.042818 C -2.360057 2.148898 1.809456 C -3.494914 1.627040 0.942904 C -3.372900 0.124767 0.641723 C -4.154547 -0.148045 -0.654133 C -3.963010 -0.712538 1.781163 C -1.887023 -0.276609 0.414867 C -1.643461 -1.701615 -0.112507 C -0.408077 -1.834646 -0.990813 C 0.767359 -1.095089 -0.366918 C 2.085423 -1.383427 -1.083088 H 5.724332 0.746269 -0.840699 H 6.402124 -0.383136 -2.153366 H 4.415284 -1.759835 -2.075024 H 3.939034 -2.323911 0.784023 H 2.849041 -1.193509 1.616424 H 4.542422 -0.739319 1.305514 H 3.803624 1.347619 0.176038 H 2.943438 1.284584 -1.356450 H 1.524625 2.207175 0.426713 H 1.763069 0.773844 1.440587 H 0.345071 2.151340 -1.634365 H -0.797423 0.852308 -2.063606 H 0.931728 0.655604 -2.392759 H -0.993255 2.783119 0.237118 H -0.178223 2.218856 1.681994 H -2.287202 1.581901 2.753520 H -2.520539 3.195472 2.097056 H -3.490572 2.182786 -0.010442 H -4.471781 1.812139 1.411507 H -4.338717 -1.215146 -0.830112 H -3.640787 0.273454 -1.532232 H -5.136973 0.339024 -0.577725 H -3.821227 -1.789045 1.605469 H -3.510042 -0.460153 2.752436 H -5.043898 -0.529532 1.857478 H -1.299358 -0.189461 1.457707 H -1.547337 -2.377377 0.750334 H -2.536770 -2.029085 -0.653013 H -0.607246 -1.445070 -2.001648 H -0.160130 -2.897741 -1.115864 H 0.872574 -1.451764 0.675213 H 1.994165 -1.121482 -2.150841 H 2.258814 -2.471595 -1.058806 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.557544 -0.257158 -2.781178 1 C 6.0000 0 12.011 8.478642 -1.670068 -2.682516 2 C 6.0000 0 12.011 6.251813 -1.256030 -0.914287 3 C 6.0000 0 12.011 6.937282 -2.385641 1.676975 4 C 6.0000 0 12.011 5.641704 1.579096 -0.663546 5 C 6.0000 0 12.011 3.175205 2.115076 0.748664 6 C 6.0000 0 12.011 0.903490 0.796816 -0.507697 7 C 6.0000 0 12.011 0.394559 2.007442 -3.164583 8 C 6.0000 0 12.011 -1.603944 1.329931 0.714808 9 C 6.0000 0 12.011 -1.990590 3.830993 1.970641 10 C 6.0000 0 12.011 -4.459862 4.060828 3.419376 11 C 6.0000 0 12.011 -6.604430 3.074659 1.781831 12 C 6.0000 0 12.011 -6.373857 0.235776 1.212680 13 C 6.0000 0 12.011 -7.850955 -0.279765 -1.236132 14 C 6.0000 0 12.011 -7.489004 -1.346501 3.365911 15 C 6.0000 0 12.011 -3.565957 -0.522716 0.783985 16 C 6.0000 0 12.011 -3.105690 -3.215585 -0.212607 17 C 6.0000 0 12.011 -0.771154 -3.466978 -1.872366 18 C 6.0000 0 12.011 1.450098 -2.069418 -0.693374 19 C 6.0000 0 12.011 3.940878 -2.614298 -2.046740 20 H 1.0000 0 1.008 10.817420 1.410244 -1.588690 21 H 1.0000 0 1.008 12.098262 -0.724023 -4.069271 22 H 1.0000 0 1.008 8.343677 -3.325606 -3.921227 23 H 1.0000 0 1.008 7.443695 -4.391556 1.481588 24 H 1.0000 0 1.008 5.383907 -2.255405 3.054598 25 H 1.0000 0 1.008 8.583933 -1.397111 2.467063 26 H 1.0000 0 1.008 7.187807 2.546631 0.332663 27 H 1.0000 0 1.008 5.562291 2.427511 -2.563320 28 H 1.0000 0 1.008 2.881124 4.170957 0.806371 29 H 1.0000 0 1.008 3.331717 1.462353 2.722315 30 H 1.0000 0 1.008 0.652089 4.065444 -3.088503 31 H 1.0000 0 1.008 -1.506911 1.610629 -3.899651 32 H 1.0000 0 1.008 1.760711 1.238912 -4.521660 33 H 1.0000 0 1.008 -1.876980 5.259333 0.448087 34 H 1.0000 0 1.008 -0.336792 4.193031 3.178508 35 H 1.0000 0 1.008 -4.322186 2.989360 5.203398 36 H 1.0000 0 1.008 -4.763127 6.038566 3.962861 37 H 1.0000 0 1.008 -6.596224 4.124868 -0.019733 38 H 1.0000 0 1.008 -8.450442 3.424447 2.667361 39 H 1.0000 0 1.008 -8.198986 -2.296292 -1.568685 40 H 1.0000 0 1.008 -6.880091 0.516753 -2.895499 41 H 1.0000 0 1.008 -9.707473 0.640662 -1.091742 42 H 1.0000 0 1.008 -7.221073 -3.380804 3.033898 43 H 1.0000 0 1.008 -6.633018 -0.869562 5.201351 44 H 1.0000 0 1.008 -9.531586 -1.000671 3.510125 45 H 1.0000 0 1.008 -2.455431 -0.358030 2.754666 46 H 1.0000 0 1.008 -2.924044 -4.492592 1.417926 47 H 1.0000 0 1.008 -4.793800 -3.834415 -1.234016 48 H 1.0000 0 1.008 -1.147529 -2.730787 -3.782567 49 H 1.0000 0 1.008 -0.302602 -5.475937 -2.108678 50 H 1.0000 0 1.008 1.648925 -2.743436 1.275968 51 H 1.0000 0 1.008 3.768425 -2.119293 -4.064500 52 H 1.0000 0 1.008 4.268540 -4.670637 -2.000853 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331159913902 0.00000000 0.00000000 C 2 1 0 1.520574616713 125.70790858 0.00000000 C 3 2 1 1.539216674188 108.03634051 279.12128131 C 3 2 1 1.540355012815 110.84124043 40.37576473 C 5 3 2 1.530523771834 113.65928942 170.91209376 C 6 5 3 1.540709045477 111.76428162 303.00984331 C 7 6 5 1.568336280143 109.62567229 292.88052995 C 7 6 5 1.502896033652 114.71667622 182.49516318 C 9 7 6 1.495047511829 118.57692991 30.70891129 C 10 9 7 1.519850311654 114.37568518 187.08892317 C 11 10 9 1.520245714913 109.07490580 313.26248384 C 12 11 10 1.537016643086 112.82680841 64.71253671 C 13 12 11 1.537738723822 107.34823493 203.78703348 C 13 12 11 1.532199248743 110.96658192 84.15703962 C 9 7 6 1.428443284234 121.59514210 213.15797598 C 16 9 7 1.538858517515 120.77878101 4.85006077 C 17 16 9 1.521608322924 114.03398699 343.75103723 C 18 17 16 1.522445148991 110.35431298 44.59624046 C 19 18 17 1.527524865453 112.48090090 170.60588668 H 1 2 3 1.093463876574 122.31243661 358.18437205 H 1 2 3 1.091049826989 120.98990014 177.98734940 H 2 1 3 1.096486241876 118.63000453 182.23182354 H 4 3 2 1.099661340857 110.39808839 303.63970283 H 4 3 2 1.100864023149 112.93358658 182.95749976 H 4 3 2 1.098968865137 109.93318742 62.16930444 H 5 3 2 1.099745847226 109.80431176 292.39604453 H 5 3 2 1.101814408159 109.04275066 48.16092149 H 6 5 3 1.099423095442 108.52081816 180.95561304 H 6 5 3 1.103159221802 109.89021012 64.14048603 H 8 7 6 1.098279657996 110.54098586 320.38413892 H 8 7 6 1.099029753752 113.35708548 198.41692120 H 8 7 6 1.097155089704 108.79678010 78.87363952 H 10 9 7 1.106376371156 105.88116586 64.46517101 H 10 9 7 1.100518514130 107.66473723 312.42935136 H 11 10 9 1.103652435667 109.48815696 75.06577983 H 11 10 9 1.097171453463 109.53044310 190.88896195 H 12 11 10 1.103513850640 108.45900227 304.07973488 H 12 11 10 1.099145088924 111.26164722 187.04332358 H 14 13 12 1.097082749304 113.14559409 194.00680803 H 14 13 12 1.101212004637 111.52533538 70.92209058 H 14 13 12 1.099198197503 108.48876072 312.55600339 H 15 13 12 1.099926267599 111.49405428 183.72994951 H 15 13 12 1.101021982329 111.85821436 305.03025285 H 15 13 12 1.098924199196 109.84381648 64.65995067 H 16 9 7 1.200191143838 67.45178439 101.45656871 H 17 16 9 1.100176864048 108.29086043 105.46790331 H 17 16 9 1.094251247836 108.49321599 220.04073967 H 18 17 16 1.101464944452 110.60955347 282.49798756 H 18 17 16 1.098766493387 109.48103644 165.83670509 H 19 18 17 1.106491913753 107.62529087 52.53039200 H 20 19 18 1.103195391595 109.72965115 56.95808804 H 20 19 18 1.102162682490 108.16667784 302.23785793 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515527677729 0.00000000 0.00000000 C 2 1 0 2.873469591779 125.70790858 0.00000000 C 3 2 1 2.908697974980 108.03634051 279.12128131 C 3 2 1 2.910849123234 110.84124043 40.37576473 C 5 3 2 2.892270770223 113.65928942 170.91209376 C 6 5 3 2.911518148006 111.76428162 303.00984331 C 7 6 5 2.963726055363 109.62567229 292.88052995 C 7 6 5 2.840061911358 114.71667622 182.49516318 C 9 7 6 2.825230354557 118.57692991 30.70891129 C 10 9 7 2.872100853581 114.37568518 187.08892317 C 11 10 9 2.872848057453 109.07490580 313.26248384 C 12 11 10 2.904540518711 112.82680841 64.71253671 C 13 12 11 2.905905053550 107.34823493 203.78703348 C 13 12 11 2.895436962725 110.96658192 84.15703962 C 9 7 6 2.699366605041 121.59514210 213.15797598 C 16 9 7 2.908021156956 120.77878101 4.85006077 C 17 16 9 2.875423013421 114.03398699 343.75103723 C 18 17 16 2.877004385510 110.35431298 44.59624046 C 19 18 17 2.886603658461 112.48090090 170.60588668 H 1 2 3 2.066347264061 122.31243661 358.18437205 H 1 2 3 2.061785371472 120.98990014 177.98734940 H 2 1 3 2.072058706758 118.63000453 182.23182354 H 4 3 2 2.078058774280 110.39808839 303.63970283 H 4 3 2 2.080331514439 112.93358658 182.95749976 H 4 3 2 2.076750184816 109.93318742 62.16930444 H 5 3 2 2.078218468174 109.80431176 292.39604453 H 5 3 2 2.082127481828 109.04275066 48.16092149 H 6 5 3 2.077608555694 108.52081816 180.95561304 H 6 5 3 2.084668811315 109.89021012 64.14048603 H 8 7 6 2.075447772069 110.54098586 320.38413892 H 8 7 6 2.076865247623 113.35708548 198.41692120 H 8 7 6 2.073322645979 108.79678010 78.87363952 H 10 9 7 2.090748342527 105.88116586 64.46517101 H 10 9 7 2.079678597016 107.66473723 312.42935136 H 11 10 9 2.085600850445 109.48815696 75.06577983 H 11 10 9 2.073353569001 109.53044310 190.88896195 H 12 11 10 2.085338962699 108.45900227 304.07973488 H 12 11 10 2.077083199512 111.26164722 187.04332358 H 14 13 12 2.073185942435 113.14559409 194.00680803 H 14 13 12 2.080989104151 111.52533538 70.92209058 H 14 13 12 2.077183560180 108.48876072 312.55600339 H 15 13 12 2.078559413268 111.49405428 183.72994951 H 15 13 12 2.080630014030 111.85821436 305.03025285 H 15 13 12 2.076665778420 109.84381648 64.65995067 H 16 9 7 2.268032570212 67.45178439 101.45656871 H 17 16 9 2.079032971928 108.29086043 105.46790331 H 17 16 9 2.067835180111 108.49321599 220.04073967 H 18 17 16 2.081467091128 110.60955347 282.49798756 H 18 17 16 2.076367757631 109.48103644 165.83670509 H 19 18 17 2.090966686392 107.62529087 52.53039200 H 20 19 18 2.084737162319 109.72965115 56.95808804 H 20 19 18 2.082785624934 108.16667784 302.23785793 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19156 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43541 la=0 lb=0: 6650 shell pairs la=1 lb=0: 7331 shell pairs la=1 lb=1: 2039 shell pairs la=2 lb=0: 1947 shell pairs la=2 lb=1: 1045 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1736.073307672625 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.798e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554520 Total number of batches ... 8688 Average number of points per batch ... 63 Average number of grid points per atom ... 10463 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57791 Total number of batches ... 482 Average number of points per batch ... 119 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124953 Total number of batches ... 1004 Average number of points per batch ... 124 Average number of grid points per atom ... 2358 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243093 Total number of batches ... 1925 Average number of points per batch ... 126 Average number of grid points per atom ... 4587 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7691307611062257 0.00e+00 6.71e-05 2.81e-03 1.09e-02 0.700 5.5 2 -780.7694682624287452 -3.38e-04 5.97e-05 2.12e-03 8.75e-03 0.700 2.2 ***Turning on AO-DIIS*** 3 -780.7697463985959985 -2.78e-04 5.23e-05 1.56e-03 6.78e-03 0.700 2.1 4 -780.7699624201477491 -2.16e-04 1.38e-04 4.13e-03 4.96e-03 0.000 2.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7705610829402758 -5.99e-04 1.54e-05 6.55e-04 5.48e-04 2.4 *** Restarting incremental Fock matrix formation *** 6 -780.7705645761925553 -3.49e-06 1.04e-05 3.53e-04 1.45e-04 5.5 7 -780.7705657264682486 -1.15e-06 7.31e-06 3.49e-04 3.55e-05 3.1 8 -780.7705658389800192 -1.13e-07 2.31e-06 1.01e-04 1.40e-05 3.0 9 -780.7705658893360123 -5.04e-08 5.29e-07 1.91e-05 4.11e-06 2.6 10 -780.7705658946374569 -5.30e-09 2.13e-07 6.93e-06 2.44e-06 2.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.789 sec) Old exchange energy : -62.124260056 Eh New exchange energy : -62.124218205 Eh Exchange energy change after final integration : 0.000041851 Eh Total energy after final integration : -780.770524044 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77052404376343 Eh -21245.84608 eV Components: Nuclear Repulsion : 1736.07330767262465 Eh 47240.95639 eV Electronic Energy : -2516.84387356726211 Eh -68486.80360 eV One Electron Energy: -4481.16874703566555 Eh -121938.80086 eV Two Electron Energy: 1964.32487346840344 Eh 53451.99725 eV Virial components: Potential Energy : -1551.97407812023835 Eh -42231.36167 eV Kinetic Energy : 771.20355407647492 Eh 20985.51559 eV Virial Ratio : 2.01240524621122 DFT components: N(Alpha) : 76.000034010090 electrons N(Beta) : 76.000034010090 electrons N(Total) : 152.000068020179 electrons E(XC) : -58.014295280640 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.3014e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.9261e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.1251e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 5.4759e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.4403e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.9735e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 39 sec Finished LeanSCF after 39.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 99.7 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1575, -0.0022, -0.0443) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.770524043763 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.3 sec) XC gradient ... done ( 5.1 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000403312 -0.000764303 0.000739529 2 C : -0.000159751 0.000195323 -0.000557669 3 C : 0.000039152 -0.000598225 0.000510677 4 C : 0.000329304 0.000638132 0.000186252 5 C : -0.000398095 0.000012271 -0.000643361 6 C : 0.000406381 0.000268180 0.000139182 7 C : -0.000048810 -0.001685070 0.004257841 8 C : -0.002145700 0.001154356 -0.000733722 9 C : -0.000487894 0.000660819 -0.000783671 10 C : -0.000692964 -0.003968441 0.001635051 11 C : 0.000145990 0.000828110 0.000025834 12 C : -0.000181871 -0.001756570 -0.001308808 13 C : -0.002411919 -0.000294769 -0.002043159 14 C : -0.000365464 0.000727672 0.001681688 15 C : -0.000575579 0.001285318 -0.001051969 16 C : 0.003630068 0.002957823 0.005885849 17 C : -0.000744667 -0.004162468 -0.000083984 18 C : -0.001138513 -0.000129148 0.000322852 19 C : 0.000287227 0.000109249 0.000146285 20 C : 0.000123634 0.000066692 0.000302776 21 H : 0.000006779 0.000022099 0.000099395 22 H : -0.000008874 -0.000025235 -0.000010625 23 H : -0.000434215 0.000597503 -0.000788963 24 H : -0.000019565 -0.000005250 -0.000008486 25 H : -0.000045579 -0.000008385 0.000033949 26 H : 0.000071235 0.000005053 -0.000046261 27 H : -0.000003700 0.000003402 -0.000029890 28 H : 0.000042027 0.000110197 0.000042654 29 H : -0.000120546 0.000020392 0.000047148 30 H : 0.000142912 -0.000197345 -0.000198128 31 H : 0.000087802 0.000041779 -0.000016702 32 H : 0.000128935 0.000350460 -0.000068963 33 H : 0.000127033 -0.000414768 0.000452235 34 H : -0.000001545 0.000246114 -0.000532189 35 H : 0.000737045 -0.000475206 -0.000048211 36 H : 0.000960994 0.000514045 0.000160593 37 H : 0.000142300 -0.000090963 0.000444955 38 H : 0.000041686 -0.000486661 -0.000489707 39 H : 0.000150433 0.000006380 0.000273032 40 H : 0.000042633 -0.000015406 -0.000239729 41 H : 0.000240883 0.000090646 0.000200872 42 H : -0.000265921 -0.000430565 -0.000415862 43 H : 0.000156107 -0.000115129 -0.000088965 44 H : -0.000064814 -0.000021376 0.000148149 45 H : -0.000122283 -0.000263257 0.000289111 46 H : 0.000522207 0.005368090 -0.005767101 47 H : 0.001063752 -0.000480795 -0.001264580 48 H : 0.000547305 -0.000057640 -0.000474973 49 H : -0.000384118 0.000100817 0.000060274 50 H : 0.000265067 0.000134930 -0.000283595 51 H : 0.000030990 0.000210565 -0.000093791 52 H : 0.000039262 -0.000319969 -0.000044035 53 H : -0.000090068 0.000040530 0.000030912 Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001124318 -0.0004011807 0.0002491769 Norm of the Cartesian gradient ... 0.0148922999 RMS gradient ... 0.0011810362 MAX gradient ... 0.0058858487 ------- TIMINGS ------- Total SCF gradient time .... 23.281 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.149 sec ( 0.6%) RI-J Coulomb gradient .... 0.684 sec ( 2.9%) COSX gradient .... 17.349 sec ( 74.5%) XC gradient .... 5.097 sec ( 21.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 108.9 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.770524044 Eh Current gradient norm .... 0.014892300 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.225 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002818911 -0.002593196 0.001669165 0.002359764 0.002876888 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00281891 and components: 1. -0.00027970 2. -0.00732953 3. 0.00159450 4. -0.00529741 5. 0.00078067 6. 0.00215656 7. -0.02120426 8. 0.03824779 9. 0.01919300 10. 0.00059549 11. -0.00184026 12. -0.00053386 13. 0.00448148 14. 0.00399915 15. -0.02582351 16. -0.01927084 17. -0.01412552 18. -0.00051906 19. -0.00100839 20. -0.00185053 21. -0.00017212 22. 0.00252141 23. -0.00199757 24. -0.00008732 25. 0.00076779 26. 0.00069136 27. 0.00041635 28. -0.00018285 29. 0.00027074 30. -0.00011460 31. -0.00037738 32. 0.00094388 33. 0.00137035 34. -0.00039766 35. -0.00080398 36. -0.00227925 37. -0.00541092 38. 0.00000756 39. 0.00003845 40. -0.00066436 41. -0.00005605 42. -0.00004603 43. -0.00034971 44. -0.00041972 45. -0.00078321 46. -0.00006300 47. -0.00017234 48. 0.11348749 49. -0.32307209 50. 0.00196271 51. 0.00032153 52. -0.00073859 53. -0.00005915 54. 0.00161178 55. -0.00069640 56. 0.00015030 57. -0.00006061 58. -0.00370541 59. 0.00378107 60. -0.01671780 61. 0.01703549 62. -0.00084675 63. 0.00600980 64. -0.00182261 65. 0.01656297 66. -0.01291035 67. -0.00073860 68. -0.00716268 69. 0.00316785 70. 0.00082665 71. -0.00198264 72. 0.00188969 73. -0.00311901 74. -0.00065501 75. -0.00634473 76. 0.00123846 77. 0.00261683 78. 0.00151066 79. -0.00054034 80. 0.00142016 81. -0.00054763 82. 0.00237411 83. -0.00668564 84. 0.00170112 85. 0.00311377 86. -0.00006797 87. -0.01488430 88. 0.00486823 89. -0.01163143 90. 0.04257602 91. -0.01831628 92. 0.00215290 93. -0.01161474 94. 0.01889488 95. -0.00382136 96. -0.01189431 97. 0.00323520 98. 0.00495401 99. -0.00893194 100. 0.10658566 101. 0.03703324 102. -0.07863789 103. -0.00790838 104. 0.01967070 105. -0.00545375 106. -0.01223529 107. 0.01441119 108. 0.01297185 109. -0.00399970 110. -0.00314854 111. 0.00666952 112. -0.00299506 113. -0.00122237 114. -0.00068201 115. -0.00022875 116. -0.00185243 117. 0.00288465 118. 0.00082496 119. -0.00453235 120. -0.00118926 121. -0.00189112 122. 0.00381887 123. 0.00324120 124. -0.00311271 125. 0.01107475 126. -0.01525341 127. 0.00588593 128. -0.00273556 129. 0.00220069 130. 0.00160374 131. -0.00437183 132. 0.00203988 133. -0.00000302 134. -0.00130032 135. -0.00113342 136. -0.00130800 137. -0.00539280 138. 0.00194201 139. 0.00287547 140. 0.00281170 141. 0.00131310 142. 0.00498765 143. 0.02666466 144. -0.17748478 145. 0.00959670 146. 0.02661960 147. -0.00040959 148. 0.00263132 149. 0.00686202 150. -0.01194037 151. 0.00525839 152. -0.00310492 153. -0.00312892 154. 0.00350791 155. -0.00197073 156. 0.00117893 157. 0.00230215 158. -0.00164135 159. -0.00027123 160. -0.00282750 161. -0.00018144 162. 0.00347237 163. -0.00024065 164. 0.00017176 165. 0.00127752 166. 0.00120787 167. -0.00194109 168. -0.00007329 169. 0.00234128 170. -0.00255529 171. 0.07089912 172. -0.00523509 173. -0.01978779 174. -0.00066690 175. -0.02435598 176. -0.29799519 177. -0.31673856 178. -0.28581074 179. -0.29836791 180. -0.31636584 181. 0.00331285 182. 0.00916570 183. 0.00752203 184. 0.01855324 185. 0.02019692 186. 0.00166918 187. -0.02716171 188. -0.01713073 189. -0.02899726 190. -0.02240967 191. -0.02188278 192. -0.02371832 193. 0.00980908 194. 0.00769943 195. 0.00610045 196. 0.00676687 197. 0.00399080 198. 0.00305824 199. -0.02371367 200. 0.01394197 201. 0.01975632 202. 0.01248191 203. -0.02952803 204. -0.03098808 205. -0.04834620 206. -0.05036329 207. -0.04723390 208. -0.05934422 209. -0.03623588 210. -0.06136131 211. -0.01473738 212. 0.00522970 213. 0.02811156 214. 0.05214674 215. 0.07211382 216. -0.03877255 217. -0.01043346 218. 0.13232338 219. 0.06758049 220. -0.02120890 221. 0.12154794 222. 0.05680505 223. -0.02531175 224. -0.01437527 225. -0.02050804 226. -0.02808113 227. -0.01714464 228. -0.01773866 229. -0.02033818 230. -0.01843602 231. -0.01675124 232. -0.01467544 233. -0.01826237 234. -0.01636022 235. -0.02558553 236. -0.02308492 237. -0.02844677 238. -0.02895148 239. -0.02645087 240. -0.03181272 241. 0.01754189 242. 0.01482954 243. 0.01433067 244. 0.01927111 245. 0.01655876 246. 0.01605989 247. -0.00448858 248. -0.01805854 249. -0.02162482 250. -0.01099566 251. -0.02456562 252. -0.02813190 253. -0.02902659 254. -0.02311618 255. 0.13606403 256. 0.14197444 257. 0.15160915 258. 0.09897299 259. -0.02495084 260. 0.04184922 261. -0.01348147 262. -0.07313641 263. -0.19706024 264. -0.13026018 265. 0.19191896 266. 0.15250815 267. -0.01457973 268. 0.18592278 269. 0.14651197 270. -0.02057591 271. -0.00713092 272. -0.00060775 273. 0.00097469 274. -0.00887507 275. -0.00235190 276. -0.00076946 277. 0.00129228 278. -0.00427675 279. -0.00090933 280. 0.00111219 281. -0.00445684 282. -0.00108942 283. 0.01839991 284. -0.02978094 285. -0.02545020 286. 0.01880495 287. -0.02937590 288. -0.02504516 289. 0.00862547 290. 0.01079309 291. 0.01121411 292. 0.01516367 293. 0.01634869 294. -0.00402618 295. 0.01526430 296. 0.01644933 297. 0.01003338 298. -0.00392555 299. 0.00744474 300. 0.00961236 301. -0.01440718 302. 0.00963322 303. -0.04392218 304. -0.07764368 Lambda that maximizes along the TS mode: 0.00044742 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00119553 step = -0.05139767 In cycle 2: lambdaN = -0.00066569 step = -0.00052983 In cycle 3: lambdaN = -0.00056516 step = -0.00010054 In cycle 4: lambdaN = -0.00056367 step = -0.00000148 In cycle 5: lambdaN = -0.00056367 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0518 fct2 99990.0526 fct3 0.0000 lambda1 -0.0526 lambda2 -99990.0526 Using lambda anyway Hessian diagonal increased by 0.0028 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00002571 and components: 1. -0.00027970 2. -0.00732953 3. 0.00159450 4. -0.00529741 5. 0.00078067 6. 0.00215656 7. -0.02120426 8. 0.03824779 9. 0.01919300 10. 0.00059549 11. -0.00184026 12. -0.00053386 13. 0.00448148 14. 0.00399915 15. -0.02582351 16. -0.01927084 17. -0.01412552 18. -0.00051906 19. -0.00100839 20. -0.00185053 21. -0.00017212 22. 0.00252141 23. -0.00199757 24. -0.00008732 25. 0.00076779 26. 0.00069136 27. 0.00041635 28. -0.00018285 29. 0.00027074 30. -0.00011460 31. -0.00037738 32. 0.00094388 33. 0.00137035 34. -0.00039766 35. -0.00080398 36. -0.00227925 37. -0.00541092 38. 0.00000756 39. 0.00003845 40. -0.00066436 41. -0.00005605 42. -0.00004603 43. -0.00034971 44. -0.00041972 45. -0.00078321 46. -0.00006300 47. -0.00017234 48. 0.11348749 49. -0.32307209 50. 0.00196271 51. 0.00032153 52. -0.00073859 53. -0.00005915 54. 0.00161178 55. -0.00069640 56. 0.00015030 57. -0.00006061 58. -0.00370541 59. 0.00378107 60. -0.01671780 61. 0.01703549 62. -0.00084675 63. 0.00600980 64. -0.00182261 65. 0.01656297 66. -0.01291035 67. -0.00073860 68. -0.00716268 69. 0.00316785 70. 0.00082665 71. -0.00198264 72. 0.00188969 73. -0.00311901 74. -0.00065501 75. -0.00634473 76. 0.00123846 77. 0.00261683 78. 0.00151066 79. -0.00054034 80. 0.00142016 81. -0.00054763 82. 0.00237411 83. -0.00668564 84. 0.00170112 85. 0.00311377 86. -0.00006797 87. -0.01488430 88. 0.00486823 89. -0.01163143 90. 0.04257602 91. -0.01831628 92. 0.00215290 93. -0.01161474 94. 0.01889488 95. -0.00382136 96. -0.01189431 97. 0.00323520 98. 0.00495401 99. -0.00893194 100. 0.10658566 101. 0.03703324 102. -0.07863789 103. -0.00790838 104. 0.01967070 105. -0.00545375 106. -0.01223529 107. 0.01441119 108. 0.01297185 109. -0.00399970 110. -0.00314854 111. 0.00666952 112. -0.00299506 113. -0.00122237 114. -0.00068201 115. -0.00022875 116. -0.00185243 117. 0.00288465 118. 0.00082496 119. -0.00453235 120. -0.00118926 121. -0.00189112 122. 0.00381887 123. 0.00324120 124. -0.00311271 125. 0.01107475 126. -0.01525341 127. 0.00588593 128. -0.00273556 129. 0.00220069 130. 0.00160374 131. -0.00437183 132. 0.00203988 133. -0.00000302 134. -0.00130032 135. -0.00113342 136. -0.00130800 137. -0.00539280 138. 0.00194201 139. 0.00287547 140. 0.00281170 141. 0.00131310 142. 0.00498765 143. 0.02666466 144. -0.17748478 145. 0.00959670 146. 0.02661960 147. -0.00040959 148. 0.00263132 149. 0.00686202 150. -0.01194037 151. 0.00525839 152. -0.00310492 153. -0.00312892 154. 0.00350791 155. -0.00197073 156. 0.00117893 157. 0.00230215 158. -0.00164135 159. -0.00027123 160. -0.00282750 161. -0.00018144 162. 0.00347237 163. -0.00024065 164. 0.00017176 165. 0.00127752 166. 0.00120787 167. -0.00194109 168. -0.00007329 169. 0.00234128 170. -0.00255529 171. 0.07089912 172. -0.00523509 173. -0.01978779 174. -0.00066690 175. -0.02435598 176. -0.29799519 177. -0.31673856 178. -0.28581074 179. -0.29836791 180. -0.31636584 181. 0.00331285 182. 0.00916570 183. 0.00752203 184. 0.01855324 185. 0.02019692 186. 0.00166918 187. -0.02716171 188. -0.01713073 189. -0.02899726 190. -0.02240967 191. -0.02188278 192. -0.02371832 193. 0.00980908 194. 0.00769943 195. 0.00610045 196. 0.00676687 197. 0.00399080 198. 0.00305824 199. -0.02371367 200. 0.01394197 201. 0.01975632 202. 0.01248191 203. -0.02952803 204. -0.03098808 205. -0.04834620 206. -0.05036329 207. -0.04723390 208. -0.05934422 209. -0.03623588 210. -0.06136131 211. -0.01473738 212. 0.00522970 213. 0.02811156 214. 0.05214674 215. 0.07211382 216. -0.03877255 217. -0.01043346 218. 0.13232338 219. 0.06758049 220. -0.02120890 221. 0.12154794 222. 0.05680505 223. -0.02531175 224. -0.01437527 225. -0.02050804 226. -0.02808113 227. -0.01714464 228. -0.01773866 229. -0.02033818 230. -0.01843602 231. -0.01675124 232. -0.01467544 233. -0.01826237 234. -0.01636022 235. -0.02558553 236. -0.02308492 237. -0.02844677 238. -0.02895148 239. -0.02645087 240. -0.03181272 241. 0.01754189 242. 0.01482954 243. 0.01433067 244. 0.01927111 245. 0.01655876 246. 0.01605989 247. -0.00448858 248. -0.01805854 249. -0.02162482 250. -0.01099566 251. -0.02456562 252. -0.02813190 253. -0.02902659 254. -0.02311618 255. 0.13606403 256. 0.14197444 257. 0.15160915 258. 0.09897299 259. -0.02495084 260. 0.04184922 261. -0.01348147 262. -0.07313641 263. -0.19706024 264. -0.13026018 265. 0.19191896 266. 0.15250815 267. -0.01457973 268. 0.18592278 269. 0.14651197 270. -0.02057591 271. -0.00713092 272. -0.00060775 273. 0.00097469 274. -0.00887507 275. -0.00235190 276. -0.00076946 277. 0.00129228 278. -0.00427675 279. -0.00090933 280. 0.00111219 281. -0.00445684 282. -0.00108942 283. 0.01839991 284. -0.02978094 285. -0.02545020 286. 0.01880495 287. -0.02937590 288. -0.02504516 289. 0.00862547 290. 0.01079309 291. 0.01121411 292. 0.01516367 293. 0.01634869 294. -0.00402618 295. 0.01526430 296. 0.01644933 297. 0.01003338 298. -0.00392555 299. 0.00744474 300. 0.00961236 301. -0.01440718 302. 0.00963322 303. -0.04392218 304. -0.07764368 Lambda that maximizes along the TS mode: 0.00119611 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00021826 step = 0.00021826 In cycle 2: lambdaN = -0.00068839 step = 0.00047013 In cycle 3: lambdaN = -0.00157576 step = 0.00088737 In cycle 4: lambdaN = -0.00244690 step = 0.00087114 In cycle 5: lambdaN = -0.00264422 step = 0.00019732 In cycle 6: lambdaN = -0.00264872 step = 0.00000450 In cycle 7: lambdaN = -0.00264872 step = 0.00000000 Lambda that minimizes along all other modes: -0.00264872 Calculated stepsize too large ( 1.0526 > 0.2250). Scaled with 0.2138. The final length of the internal step .... 0.2250 Converting the step to Cartesian space: Initial RMS(Int)= 0.0129046350 Transforming coordinates: Iter 0: RMS(Cart)= 0.0387813596 RMS(Int)= 0.0127085557 done Storing new coordinates .... done The predicted energy change is .... 0.786318624 Previously predicted energy change .... 0.001216468 Actually observed energy change .... -0.000192729 Ratio of predicted to observed change .... 0.158433380 New trust radius .... 0.150000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001927292 0.0000050000 NO RMS gradient 0.0006622988 0.0001000000 NO MAX gradient 0.0047753906 0.0003000000 NO RMS step 0.0129046350 0.0020000000 NO MAX step 0.0641275969 0.0040000000 NO ........................................................ Max(Bonds) 0.0339 Max(Angles) 3.67 Max(Dihed) 3.61 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3312 -0.000134 0.0000 1.3312 2. B(C 2,C 1) 1.5206 0.000170 0.0002 1.5208 3. B(C 3,C 2) 1.5392 -0.000022 -0.0001 1.5391 4. B(C 4,C 2) 1.5404 -0.000026 0.0001 1.5404 5. B(C 5,C 4) 1.5305 0.000272 -0.0003 1.5302 6. B(C 6,C 5) 1.5407 0.000579 -0.0004 1.5403 7. B(C 7,C 6) 1.5683 0.001101 0.0026 1.5709 8. B(C 8,C 6) 1.5029 -0.002383 -0.0064 1.4965 9. B(C 9,C 8) 1.4950 -0.003218 -0.0032 1.4918 10. B(C 10,C 9) 1.5199 -0.000585 0.0001 1.5199 11. B(C 11,C 10) 1.5202 0.001789 -0.0002 1.5200 12. B(C 12,C 11) 1.5370 -0.001516 0.0006 1.5376 13. B(C 13,C 12) 1.5377 -0.000928 -0.0004 1.5373 14. B(C 14,C 12) 1.5322 -0.000772 -0.0002 1.5320 15. B(C 15,C 8) 1.4284 -0.000708 0.0053 1.4338 16. B(C 15,C 12) 1.5558 0.001913 0.0034 1.5592 17. B(C 16,C 15) 1.5389 0.004265 0.0012 1.5400 18. B(C 17,C 16) 1.5216 -0.001355 0.0006 1.5222 19. B(C 18,C 17) 1.5224 0.000324 -0.0000 1.5224 20. B(C 18,C 6) 1.5472 0.000397 0.0007 1.5479 21. B(C 19,C 18) 1.5275 -0.000260 0.0002 1.5277 22. B(C 19,C 2) 1.5399 -0.000479 -0.0001 1.5398 23. B(H 20,C 0) 1.0935 0.000074 0.0001 1.0935 24. B(H 21,C 0) 1.0910 0.000007 0.0000 1.0911 25. B(H 22,C 1) 1.0965 0.000024 -0.0000 1.0965 26. B(H 23,C 3) 1.0997 0.000002 -0.0000 1.0996 27. B(H 24,C 3) 1.1009 0.000055 -0.0001 1.1008 28. B(H 25,C 3) 1.0990 0.000040 0.0000 1.0990 29. B(H 26,C 4) 1.0997 -0.000016 -0.0000 1.0997 30. B(H 27,C 4) 1.1018 0.000005 0.0001 1.1019 31. B(H 28,C 5) 1.0994 0.000038 0.0001 1.0995 32. B(H 29,C 5) 1.1032 -0.000115 -0.0001 1.1030 33. B(H 30,C 7) 1.0983 0.000052 -0.0002 1.0981 34. B(H 31,C 7) 1.0990 -0.000161 0.0001 1.0992 35. B(H 32,C 7) 1.0972 -0.000059 0.0002 1.0973 36. B(H 33,C 9) 1.1064 0.000555 0.0004 1.1067 37. B(H 34,C 9) 1.1005 0.000477 0.0007 1.1013 38. B(H 35,C 10) 1.1037 -0.000062 -0.0001 1.1036 39. B(H 36,C 10) 1.0972 0.000009 0.0000 1.0972 40. B(H 37,C 11) 1.1035 0.000177 0.0001 1.1036 41. B(H 38,C 11) 1.0991 -0.000016 0.0000 1.0992 42. B(H 39,C 13) 1.0971 0.000045 0.0000 1.0971 43. B(H 40,C 13) 1.1012 -0.000014 0.0001 1.1013 44. B(H 41,C 13) 1.0992 0.000019 0.0001 1.0993 45. B(H 42,C 14) 1.0999 0.000146 0.0001 1.1000 46. B(H 43,C 14) 1.1010 0.000100 0.0000 1.1010 47. B(H 44,C 14) 1.0989 0.000096 -0.0000 1.0989 48. B(H 45,C 15) 1.2002 -0.001924 -0.0207 1.1795 49. B(H 45,C 8) 1.4718 -0.004775 0.0339 1.5057 0.32 50. B(H 46,C 16) 1.1002 -0.000604 -0.0001 1.1000 51. B(H 47,C 16) 1.0943 -0.000195 0.0001 1.0943 52. B(H 48,C 17) 1.1015 0.000050 0.0000 1.1015 53. B(H 49,C 17) 1.0988 -0.000039 0.0000 1.0988 54. B(H 50,C 18) 1.1065 -0.000154 -0.0002 1.1063 55. B(H 51,C 19) 1.1032 -0.000036 0.0001 1.1033 56. B(H 52,C 19) 1.1022 -0.000053 -0.0000 1.1021 57. A(H 20,C 0,H 21) 116.70 0.000042 -0.00 116.69 58. A(C 1,C 0,H 21) 120.99 -0.000020 0.02 121.01 59. A(C 1,C 0,H 20) 122.31 -0.000022 -0.01 122.30 60. A(C 2,C 1,H 22) 115.63 0.000090 0.05 115.68 61. A(C 0,C 1,C 2) 125.71 -0.000057 -0.07 125.64 62. A(C 0,C 1,H 22) 118.63 -0.000030 0.01 118.64 63. A(C 4,C 2,C 19) 108.77 -0.000008 -0.09 108.68 64. A(C 3,C 2,C 4) 110.54 -0.000138 0.04 110.59 65. A(C 1,C 2,C 4) 110.84 0.000219 -0.11 110.74 66. A(C 1,C 2,C 3) 108.04 0.000006 0.07 108.11 67. A(C 3,C 2,C 19) 110.64 0.000128 0.03 110.68 68. A(C 1,C 2,C 19) 107.98 -0.000206 0.04 108.02 69. A(H 24,C 3,H 25) 108.08 0.000106 -0.02 108.06 70. A(H 23,C 3,H 25) 107.58 -0.000049 0.00 107.58 71. A(H 23,C 3,H 24) 107.74 -0.000004 0.00 107.74 72. A(C 2,C 3,H 23) 110.40 -0.000054 -0.01 110.39 73. A(C 2,C 3,H 25) 109.93 -0.000056 0.02 109.96 74. A(C 2,C 3,H 24) 112.93 0.000055 0.00 112.94 75. A(C 5,C 4,H 26) 108.31 0.000091 0.03 108.34 76. A(C 2,C 4,H 27) 109.04 0.000098 -0.04 109.01 77. A(C 2,C 4,C 5) 113.66 0.000017 -0.04 113.62 78. A(C 2,C 4,H 26) 109.80 -0.000089 0.02 109.83 79. A(C 5,C 4,H 27) 109.72 -0.000011 0.02 109.74 80. A(H 26,C 4,H 27) 106.02 -0.000116 0.01 106.04 81. A(C 6,C 5,H 28) 110.46 -0.000077 0.00 110.46 82. A(C 4,C 5,C 6) 111.76 0.000010 0.02 111.78 83. A(C 4,C 5,H 28) 108.52 -0.000096 0.08 108.61 84. A(C 4,C 5,H 29) 109.89 0.000058 -0.02 109.87 85. A(C 6,C 5,H 29) 108.99 0.000019 -0.07 108.92 86. A(H 28,C 5,H 29) 107.11 0.000090 -0.02 107.09 87. A(C 5,C 6,C 18) 108.99 -0.000457 0.28 109.26 88. A(C 7,C 6,C 18) 112.06 0.000355 -0.09 111.97 89. A(C 8,C 6,C 18) 112.11 0.000586 0.13 112.24 90. A(C 7,C 6,C 8) 99.07 -0.001643 -0.60 98.47 91. A(C 5,C 6,C 8) 114.72 0.000891 0.20 114.92 92. A(C 5,C 6,C 7) 109.63 0.000231 0.01 109.63 93. A(H 30,C 7,H 32) 108.05 0.000439 0.20 108.25 94. A(C 6,C 7,H 32) 108.80 -0.000971 -0.29 108.50 95. A(H 30,C 7,H 31) 108.42 -0.000201 0.07 108.49 96. A(C 6,C 7,H 31) 113.36 0.000515 0.18 113.53 97. A(C 6,C 7,H 30) 110.54 0.000094 -0.06 110.48 98. A(H 31,C 7,H 32) 107.50 0.000134 -0.08 107.42 99. A(C 6,C 8,C 15) 121.60 0.000112 0.17 121.77 100. A(C 15,C 8,H 45) 48.86 0.000186 -2.35 46.51 101. A(C 9,C 8,H 45) 99.75 -0.001126 -0.40 99.35 102. A(C 6,C 8,H 45) 118.17 0.000566 1.59 119.76 103. A(C 6,C 8,C 9) 118.58 0.000128 0.17 118.75 104. A(C 9,C 8,C 15) 119.78 -0.000260 -0.38 119.40 105. A(C 8,C 9,C 10) 114.38 0.001003 0.12 114.50 106. A(C 10,C 9,H 34) 112.14 0.000648 0.19 112.33 107. A(H 33,C 9,H 34) 105.12 -0.000097 -0.29 104.83 108. A(C 8,C 9,H 34) 107.66 -0.000777 -0.13 107.54 109. A(C 10,C 9,H 33) 111.06 -0.000248 0.08 111.14 110. A(C 8,C 9,H 33) 105.88 -0.000698 -0.03 105.86 111. A(C 9,C 10,C 11) 109.07 -0.000471 -0.09 108.99 112. A(C 11,C 10,H 36) 111.57 0.000559 0.02 111.59 113. A(H 35,C 10,H 36) 105.99 -0.000395 0.08 106.07 114. A(C 9,C 10,H 36) 109.53 0.000065 -0.02 109.51 115. A(C 11,C 10,H 35) 111.13 0.000715 -0.08 111.06 116. A(C 9,C 10,H 35) 109.49 -0.000483 0.09 109.58 117. A(C 10,C 11,C 12) 112.83 0.000138 -0.08 112.75 118. A(H 37,C 11,H 38) 106.68 0.000122 -0.05 106.63 119. A(C 12,C 11,H 38) 108.58 0.000053 0.06 108.65 120. A(C 10,C 11,H 38) 111.26 -0.000211 0.06 111.32 121. A(C 12,C 11,H 37) 108.82 -0.000385 0.08 108.91 122. A(C 10,C 11,H 37) 108.46 0.000276 -0.07 108.39 123. A(C 11,C 12,C 14) 110.97 0.000114 -0.08 110.88 124. A(C 11,C 12,C 13) 107.35 0.000303 0.06 107.41 125. A(C 14,C 12,C 15) 109.59 0.000506 -0.29 109.30 126. A(C 13,C 12,C 15) 108.47 0.000528 0.34 108.81 127. A(C 11,C 12,C 15) 110.89 -0.000956 -0.05 110.84 128. A(C 13,C 12,C 14) 109.51 -0.000493 0.03 109.54 129. A(H 39,C 13,H 41) 106.98 -0.000614 -0.01 106.97 130. A(H 40,C 13,H 41) 107.63 0.000098 -0.03 107.60 131. A(C 12,C 13,H 41) 108.49 0.000936 0.03 108.52 132. A(H 39,C 13,H 40) 108.83 0.000068 -0.02 108.81 133. A(C 12,C 13,H 40) 111.53 -0.000592 0.04 111.56 134. A(C 12,C 13,H 39) 113.15 0.000108 -0.01 113.14 135. A(H 43,C 14,H 44) 107.77 -0.000171 0.03 107.80 136. A(H 42,C 14,H 44) 107.51 -0.000247 0.03 107.54 137. A(C 12,C 14,H 44) 109.84 0.000606 0.05 109.90 138. A(H 42,C 14,H 43) 108.19 0.000010 -0.01 108.18 139. A(C 12,C 14,H 43) 111.86 0.000164 -0.06 111.80 140. A(C 12,C 14,H 42) 111.49 -0.000381 -0.04 111.46 141. A(C 16,C 15,H 45) 106.71 0.001588 -0.27 106.44 142. A(C 12,C 15,C 16) 116.11 -0.000802 -0.09 116.02 143. A(C 12,C 15,H 45) 108.80 0.000597 -1.00 107.80 144. A(C 8,C 15,H 45) 67.45 -0.001700 3.67 71.13 145. A(C 8,C 15,C 16) 120.78 0.000280 -0.20 120.58 146. A(C 8,C 15,C 12) 121.39 0.000427 -0.50 120.89 147. A(H 46,C 16,H 47) 105.96 0.000352 -0.09 105.87 148. A(C 15,C 16,C 17) 114.03 -0.001380 0.15 114.18 149. A(C 17,C 16,H 47) 110.58 -0.000796 -0.16 110.42 150. A(C 15,C 16,H 47) 108.49 0.000826 0.24 108.73 151. A(C 17,C 16,H 46) 109.15 -0.000498 0.01 109.16 152. A(C 15,C 16,H 46) 108.29 0.001673 -0.15 108.14 153. A(C 16,C 17,C 18) 110.35 0.000322 0.18 110.54 154. A(C 18,C 17,H 49) 110.02 -0.000225 -0.05 109.97 155. A(C 16,C 17,H 49) 109.48 0.000092 -0.01 109.47 156. A(C 18,C 17,H 48) 110.11 -0.000020 -0.13 109.99 157. A(H 48,C 17,H 49) 106.17 0.000072 -0.04 106.13 158. A(C 16,C 17,H 48) 110.61 -0.000255 0.04 110.65 159. A(C 6,C 18,C 17) 110.97 0.000300 -0.03 110.95 160. A(C 19,C 18,H 50) 107.38 0.000073 0.08 107.46 161. A(C 17,C 18,H 50) 107.63 0.000238 0.06 107.69 162. A(C 6,C 18,H 50) 105.90 -0.000166 -0.03 105.87 163. A(C 17,C 18,C 19) 112.48 -0.000635 -0.04 112.44 164. A(C 6,C 18,C 19) 112.09 0.000215 -0.04 112.05 165. A(H 51,C 19,H 52) 105.59 -0.000036 0.00 105.59 166. A(C 18,C 19,H 52) 108.17 -0.000199 -0.01 108.15 167. A(C 2,C 19,H 52) 109.11 0.000000 0.04 109.15 168. A(C 18,C 19,H 51) 109.73 -0.000080 -0.01 109.72 169. A(C 2,C 19,H 51) 109.36 0.000047 -0.08 109.28 170. A(C 2,C 19,C 18) 114.50 0.000243 0.06 114.56 171. A(C 8,H 45,C 15) 63.69 0.001514 -1.81 61.88 172. D(H 22,C 1,C 0,H 20) -179.58 -0.000002 0.03 -179.55 173. D(C 2,C 1,C 0,H 21) 177.99 0.000053 0.09 178.08 174. D(H 22,C 1,C 0,H 21) 0.22 -0.000056 0.02 0.24 175. D(C 2,C 1,C 0,H 20) -1.82 0.000107 0.10 -1.71 176. D(C 3,C 2,C 1,C 0) -80.88 0.000891 1.23 -79.65 0.30 177. D(C 4,C 2,C 1,H 22) -141.80 0.000964 1.33 -140.46 0.32 178. D(C 19,C 2,C 1,C 0) 159.42 0.000850 1.12 160.54 0.29 179. D(C 4,C 2,C 1,C 0) 40.38 0.000859 1.27 41.64 0.30 180. D(C 3,C 2,C 1,H 22) 96.95 0.000996 1.30 98.24 0.32 181. D(H 24,C 3,C 2,C 19) -59.03 -0.000072 0.02 -59.01 182. D(H 24,C 3,C 2,C 4) 61.52 -0.000088 -0.03 61.48 183. D(H 23,C 3,C 2,C 4) -177.80 -0.000093 -0.04 -177.84 184. D(H 23,C 3,C 2,C 1) -56.36 0.000096 -0.09 -56.45 185. D(H 24,C 3,C 2,C 1) -177.04 0.000101 -0.09 -177.13 186. D(H 23,C 3,C 2,C 19) 61.65 -0.000077 0.02 61.67 187. D(H 26,C 4,C 2,C 19) 173.83 0.000004 0.37 174.20 188. D(C 5,C 4,C 2,C 1) 170.91 -0.000187 0.28 171.19 189. D(H 26,C 4,C 2,C 3) 52.16 -0.000063 0.36 52.52 190. D(H 26,C 4,C 2,C 1) -67.60 -0.000123 0.31 -67.30 191. D(C 5,C 4,C 2,C 19) 52.34 -0.000060 0.34 52.69 192. D(C 5,C 4,C 2,C 3) -69.32 -0.000127 0.33 -68.99 193. D(H 28,C 5,C 4,H 27) -56.67 0.000113 -0.13 -56.80 194. D(H 28,C 5,C 4,H 26) 58.64 0.000020 -0.08 58.56 195. D(C 6,C 5,C 4,H 27) 65.39 -0.000042 -0.06 65.33 196. D(H 28,C 5,C 4,C 2) -179.04 -0.000017 -0.06 -179.11 197. D(C 6,C 5,C 4,H 26) -179.31 -0.000136 -0.01 -179.32 198. D(C 6,C 5,C 4,C 2) -56.99 -0.000172 0.01 -56.98 199. D(C 8,C 6,C 5,C 4) -177.50 0.001059 0.19 -177.32 200. D(C 7,C 6,C 5,H 29) 171.23 -0.000421 -0.37 170.85 201. D(C 7,C 6,C 5,C 4) -67.12 -0.000329 -0.43 -67.55 202. D(C 7,C 6,C 5,H 28) 53.81 -0.000497 -0.31 53.51 203. D(C 8,C 6,C 5,H 29) 60.84 0.000968 0.24 61.08 204. D(C 8,C 6,C 5,H 28) -56.57 0.000891 0.31 -56.27 205. D(H 31,C 7,C 6,C 8) -41.16 0.000167 0.49 -40.66 206. D(H 31,C 7,C 6,C 5) -161.58 -0.000099 0.57 -161.01 207. D(H 30,C 7,C 6,C 18) -160.77 0.000260 0.44 -160.32 208. D(H 30,C 7,C 6,C 8) 80.81 0.000342 0.66 81.47 209. D(H 31,C 7,C 6,C 18) 77.27 0.000085 0.28 77.54 210. D(H 30,C 7,C 6,C 5) -39.62 0.000076 0.74 -38.88 211. D(C 15,C 8,C 6,C 7) 96.55 0.000523 -0.08 96.47 212. D(C 15,C 8,C 6,C 5) -146.84 0.000181 -0.34 -147.18 213. D(C 9,C 8,C 6,C 18) 155.72 0.000240 -0.78 154.94 214. D(C 9,C 8,C 6,C 7) -85.90 -0.000017 -1.16 -87.05 215. D(C 9,C 8,C 6,C 5) 30.71 -0.000359 -1.41 29.30 216. D(C 15,C 8,C 6,C 18) -21.84 0.000779 0.29 -21.54 217. D(H 33,C 9,C 8,H 45) -165.81 0.000128 0.73 -165.09 218. D(H 33,C 9,C 8,C 15) -117.94 -0.000270 -2.19 -120.13 219. D(H 33,C 9,C 8,C 6) 64.47 0.000250 -1.16 63.31 220. D(C 10,C 9,C 8,H 45) -43.19 -0.000058 0.88 -42.31 221. D(C 10,C 9,C 8,C 15) 4.69 -0.000456 -2.03 2.65 222. D(C 10,C 9,C 8,C 6) -172.91 0.000064 -1.00 -173.91 223. D(H 35,C 10,C 9,H 33) -165.17 0.000224 0.23 -164.94 224. D(H 35,C 10,C 9,C 8) 75.07 0.000613 0.12 75.18 225. D(C 11,C 10,C 9,H 34) -169.69 0.000076 0.13 -169.56 226. D(C 11,C 10,C 9,H 33) 73.03 -0.000056 0.32 73.34 227. D(C 11,C 10,C 9,C 8) -46.74 0.000332 0.21 -46.53 228. D(H 35,C 10,C 9,H 34) -47.89 0.000357 0.04 -47.85 229. D(H 37,C 11,C 10,H 35) -176.72 0.000565 0.23 -176.49 230. D(H 37,C 11,C 10,C 9) -55.92 0.000107 0.24 -55.68 231. D(H 37,C 11,C 10,H 36) 65.22 0.000232 0.17 65.39 232. D(C 12,C 11,C 10,H 36) -174.15 0.000024 0.18 -173.97 233. D(C 12,C 11,C 10,H 35) -56.09 0.000358 0.24 -55.85 234. D(C 12,C 11,C 10,C 9) 64.71 -0.000101 0.25 64.96 235. D(C 14,C 12,C 11,H 38) -39.66 0.000343 0.43 -39.23 236. D(C 14,C 12,C 11,H 37) -155.42 0.000377 0.41 -155.01 237. D(C 14,C 12,C 11,C 10) 84.16 0.000206 0.50 84.65 238. D(C 13,C 12,C 11,H 38) 79.97 -0.000003 0.46 80.43 239. D(C 13,C 12,C 11,H 37) -35.79 0.000030 0.44 -35.35 240. D(C 13,C 12,C 11,C 10) -156.21 -0.000140 0.53 -155.69 241. D(H 40,C 13,C 12,C 15) -48.96 0.000439 -0.17 -49.13 242. D(H 40,C 13,C 12,C 14) -168.52 -0.000200 -0.05 -168.57 243. D(H 40,C 13,C 12,C 11) 70.92 -0.000235 -0.00 70.92 244. D(H 39,C 13,C 12,C 15) 74.13 0.000156 -0.17 73.95 245. D(H 39,C 13,C 12,C 14) -45.44 -0.000483 -0.05 -45.49 246. D(H 39,C 13,C 12,C 11) -165.99 -0.000518 -0.00 -166.00 247. D(H 43,C 14,C 12,C 15) 67.83 -0.000493 -0.01 67.82 248. D(H 43,C 14,C 12,C 13) -173.30 0.000158 0.25 -173.05 249. D(H 43,C 14,C 12,C 11) -54.97 0.000292 0.30 -54.67 250. D(H 42,C 14,C 12,C 15) -53.47 -0.000352 0.07 -53.40 251. D(H 42,C 14,C 12,C 13) 65.40 0.000299 0.33 65.73 252. D(H 42,C 14,C 12,C 11) -176.27 0.000433 0.38 -175.89 253. D(C 16,C 15,C 12,C 14) 66.47 0.000105 0.74 67.20 254. D(C 16,C 15,C 12,C 13) -53.04 0.000091 0.66 -52.38 255. D(C 8,C 15,C 12,C 14) -128.39 -0.000263 -2.37 -130.76 256. D(C 8,C 15,C 12,C 13) 112.10 -0.000277 -2.45 109.65 257. D(C 8,C 15,C 12,C 11) -5.54 -0.000414 -2.70 -8.24 258. D(C 16,C 15,C 8,H 45) -96.61 -0.000894 -2.01 -98.61 259. D(C 16,C 15,C 8,C 9) -172.67 0.000434 0.16 -172.51 260. D(C 16,C 15,C 8,C 6) 4.85 -0.000103 -0.91 3.94 261. D(C 16,C 15,C 12,C 11) -170.69 -0.000046 0.41 -170.28 262. D(C 12,C 15,C 8,H 45) 98.94 -0.000352 1.23 100.16 263. D(C 12,C 15,C 8,C 9) 22.87 0.000975 3.39 26.26 264. D(C 12,C 15,C 8,C 6) -159.61 0.000439 2.32 -157.28 265. D(H 46,C 16,C 15,H 45) 32.16 0.000260 -3.61 28.55 266. D(H 46,C 16,C 15,C 12) -89.29 -0.001191 -2.03 -91.32 267. D(H 46,C 16,C 15,C 8) 105.47 -0.000850 1.11 106.58 268. D(C 17,C 16,C 15,H 45) -89.56 0.000596 -3.60 -93.16 269. D(C 17,C 16,C 15,C 12) 148.99 -0.000855 -2.03 146.96 270. D(C 17,C 16,C 15,C 8) -16.25 -0.000514 1.11 -15.14 271. D(H 48,C 17,C 16,H 47) 45.07 -0.000209 -0.40 44.67 272. D(H 48,C 17,C 16,H 46) 161.26 -0.000531 -0.59 160.66 273. D(H 48,C 17,C 16,C 15) -77.50 0.000324 -0.69 -78.19 274. D(C 18,C 17,C 16,H 47) 167.17 -0.000188 -0.41 166.76 275. D(C 18,C 17,C 16,H 46) -76.64 -0.000510 -0.61 -77.25 276. D(C 18,C 17,C 16,C 15) 44.60 0.000344 -0.70 43.90 277. D(C 19,C 18,C 17,H 49) 49.69 -0.000379 0.27 49.96 278. D(C 19,C 18,C 17,H 48) -67.00 -0.000322 0.42 -66.58 279. D(C 19,C 18,C 17,C 16) 170.61 -0.000202 0.34 170.95 280. D(C 6,C 18,C 17,H 49) 176.17 -0.000350 0.17 176.34 281. D(C 6,C 18,C 17,H 48) 59.48 -0.000292 0.32 59.80 282. D(C 6,C 18,C 17,C 16) -62.91 -0.000173 0.24 -62.68 283. D(C 19,C 18,C 6,C 8) 177.32 -0.001162 -0.07 177.25 284. D(C 19,C 18,C 6,C 7) 66.94 0.000305 0.63 67.58 285. D(C 19,C 18,C 6,C 5) -54.57 0.000096 0.50 -54.08 286. D(C 17,C 18,C 6,C 8) 50.63 -0.000721 0.03 50.65 287. D(C 17,C 18,C 6,C 7) -59.75 0.000746 0.73 -59.02 288. D(C 17,C 18,C 6,C 5) 178.73 0.000537 0.60 179.33 289. D(C 2,C 19,C 18,H 50) -61.42 0.000096 -0.19 -61.61 290. D(C 2,C 19,C 18,C 17) -179.64 0.000125 -0.30 -179.94 291. D(C 2,C 19,C 18,C 6) 54.48 0.000056 -0.21 54.28 292. D(H 51,C 19,C 2,C 4) 72.28 0.000223 -0.32 71.96 293. D(H 51,C 19,C 2,C 3) -166.12 0.000128 -0.30 -166.42 294. D(H 51,C 19,C 2,C 1) -48.07 0.000085 -0.17 -48.24 295. D(C 18,C 19,C 2,C 4) -51.32 0.000115 -0.29 -51.61 296. D(C 18,C 19,C 2,C 3) 70.29 0.000020 -0.27 70.02 297. D(H 51,C 19,C 18,C 6) -68.92 -0.000120 -0.14 -69.05 298. D(C 18,C 19,C 2,C 1) -171.67 -0.000023 -0.14 -171.81 299. D(H 51,C 19,C 18,H 50) 175.18 -0.000081 -0.12 175.05 300. D(H 51,C 19,C 18,C 17) 56.96 -0.000052 -0.23 56.73 301. D(C 8,H 45,C 15,C 16) 116.99 -0.000405 0.47 117.47 302. D(C 8,H 45,C 15,C 12) -117.03 -0.000004 -0.45 -117.48 303. D(C 15,H 45,C 8,C 9) 121.27 0.000616 0.69 121.96 304. D(C 15,H 45,C 8,C 6) -108.74 0.000217 1.68 -107.06 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 7.124 %) Internal coordinates : 0.000 s ( 0.145 %) B/P matrices and projection : 0.012 s (36.408 %) Hessian update/contruction : 0.002 s ( 5.125 %) Making the step : 0.012 s (39.125 %) Converting the step to Cartesian: 0.001 s ( 2.638 %) Storing new data : 0.000 s ( 0.145 %) Checking convergence : 0.000 s ( 0.132 %) Final printing : 0.003 s ( 9.152 %) Total time : 0.032 s Time for energy+gradient : 71.531 s Time for complete geometry iter : 71.764 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.586606 -0.136174 -1.485398 C 4.481760 -0.877098 -1.436012 C 3.308969 -0.657622 -0.493039 C 3.683749 -1.241992 0.880597 C 2.979699 0.842310 -0.371995 C 1.682319 1.125647 0.388304 C 0.476480 0.414416 -0.253963 C 0.178203 1.047080 -1.660586 C -0.841543 0.694684 0.397614 C -1.041738 2.009668 1.073641 C -2.356032 2.137490 1.825546 C -3.482365 1.633001 0.938512 C -3.368241 0.130997 0.632148 C -4.119726 -0.128982 -0.683551 C -3.994581 -0.703855 1.753577 C -1.876810 -0.286038 0.449492 C -1.638933 -1.710518 -0.085848 C -0.406275 -1.845629 -0.968025 C 0.770719 -1.101639 -0.352167 C 2.084629 -1.385533 -1.077979 H 5.732738 0.738377 -0.845411 H 6.397312 -0.381084 -2.173275 H 4.401413 -1.745884 -2.100068 H 3.955338 -2.303177 0.784263 H 2.866678 -1.170206 1.614768 H 4.555756 -0.711898 1.288450 H 3.801442 1.364566 0.139256 H 2.922468 1.279742 -1.381737 H 1.519740 2.212801 0.411605 H 1.779819 0.790076 1.434535 H 0.317994 2.135774 -1.629606 H -0.835030 0.836091 -2.030764 H 0.886894 0.630178 -2.387298 H -0.961509 2.774713 0.277948 H -0.169580 2.185096 1.722761 H -2.301978 1.561304 2.765220 H -2.510735 3.183201 2.119407 H -3.456627 2.194487 -0.011213 H -4.465024 1.825810 1.391678 H -4.309350 -1.193601 -0.868542 H -3.580792 0.291011 -1.547254 H -5.099364 0.366865 -0.629964 H -3.854056 -1.780912 1.579935 H -3.565515 -0.455518 2.736687 H -5.075997 -0.514446 1.801498 H -1.349582 -0.221438 1.496078 H -1.542164 -2.389504 0.774221 H -2.532997 -2.036286 -0.626326 H -0.608686 -1.461523 -1.980361 H -0.156496 -2.908690 -1.089708 H 0.884080 -1.455788 0.689724 H 1.983241 -1.127646 -2.145950 H 2.263680 -2.472706 -1.051429 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.557155 -0.257331 -2.806996 1 C 6.0000 0 12.011 8.469300 -1.657475 -2.713670 2 C 6.0000 0 12.011 6.253046 -1.242725 -0.931709 3 C 6.0000 0 12.011 6.961277 -2.347025 1.664086 4 C 6.0000 0 12.011 5.630815 1.591735 -0.702969 5 C 6.0000 0 12.011 3.179122 2.127164 0.733789 6 C 6.0000 0 12.011 0.900417 0.783134 -0.479920 7 C 6.0000 0 12.011 0.336755 1.978694 -3.138052 8 C 6.0000 0 12.011 -1.590286 1.312763 0.751382 9 C 6.0000 0 12.011 -1.968600 3.797721 2.028888 10 C 6.0000 0 12.011 -4.452256 4.039271 3.449781 11 C 6.0000 0 12.011 -6.580715 3.085925 1.773530 12 C 6.0000 0 12.011 -6.365053 0.247548 1.194587 13 C 6.0000 0 12.011 -7.785155 -0.243740 -1.291725 14 C 6.0000 0 12.011 -7.548663 -1.330092 3.313781 15 C 6.0000 0 12.011 -3.546657 -0.540533 0.849416 16 C 6.0000 0 12.011 -3.097135 -3.232410 -0.162230 17 C 6.0000 0 12.011 -0.767748 -3.487733 -1.829302 18 C 6.0000 0 12.011 1.456448 -2.081797 -0.665499 19 C 6.0000 0 12.011 3.939378 -2.618278 -2.037084 20 H 1.0000 0 1.008 10.833304 1.395330 -1.597594 21 H 1.0000 0 1.008 12.089168 -0.720145 -4.106894 22 H 1.0000 0 1.008 8.317466 -3.299243 -3.968554 23 H 1.0000 0 1.008 7.474505 -4.352374 1.482043 24 H 1.0000 0 1.008 5.417237 -2.211368 3.051470 25 H 1.0000 0 1.008 8.609131 -1.345293 2.434818 26 H 1.0000 0 1.008 7.183685 2.578656 0.263157 27 H 1.0000 0 1.008 5.522665 2.418361 -2.611104 28 H 1.0000 0 1.008 2.871893 4.181588 0.777821 29 H 1.0000 0 1.008 3.363370 1.493028 2.710878 30 H 1.0000 0 1.008 0.600922 4.036028 -3.079509 31 H 1.0000 0 1.008 -1.577978 1.579984 -3.837587 32 H 1.0000 0 1.008 1.675987 1.190865 -4.511339 33 H 1.0000 0 1.008 -1.816989 5.243447 0.525246 34 H 1.0000 0 1.008 -0.320459 4.129233 3.255547 35 H 1.0000 0 1.008 -4.350107 2.950436 5.225509 36 H 1.0000 0 1.008 -4.744602 6.015379 4.005099 37 H 1.0000 0 1.008 -6.532078 4.146980 -0.021190 38 H 1.0000 0 1.008 -8.437673 3.450281 2.629890 39 H 1.0000 0 1.008 -8.143491 -2.255579 -1.641306 40 H 1.0000 0 1.008 -6.766717 0.549931 -2.923887 41 H 1.0000 0 1.008 -9.636402 0.693274 -1.190459 42 H 1.0000 0 1.008 -7.283111 -3.365436 2.985645 43 H 1.0000 0 1.008 -6.737848 -0.860804 5.171589 44 H 1.0000 0 1.008 -9.592245 -0.972162 3.404339 45 H 1.0000 0 1.008 -2.550340 -0.418457 2.827178 46 H 1.0000 0 1.008 -2.914269 -4.515509 1.463066 47 H 1.0000 0 1.008 -4.786671 -3.848022 -1.183585 48 H 1.0000 0 1.008 -1.150250 -2.761878 -3.742340 49 H 1.0000 0 1.008 -0.295734 -5.496628 -2.059250 50 H 1.0000 0 1.008 1.670669 -2.751040 1.303389 51 H 1.0000 0 1.008 3.747783 -2.130941 -4.055258 52 H 1.0000 0 1.008 4.277735 -4.672737 -1.986913 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331198851913 0.00000000 0.00000000 C 2 1 0 1.520791578572 125.64224570 0.00000000 C 3 2 1 1.539098265865 108.10833879 280.35072724 C 3 2 1 1.540411087155 110.73763427 41.64211591 C 5 3 2 1.530206246861 113.61386636 171.19338106 C 6 5 3 1.540260412907 111.78206746 303.02299356 C 7 6 5 1.570929621757 109.63670214 292.45374884 C 7 6 5 1.496759309612 114.92317360 182.69149433 C 9 7 6 1.492069447932 118.71243913 29.34765147 C 10 9 7 1.519561798455 114.47993080 186.07543954 C 11 10 9 1.519856177137 108.92070946 313.43342090 C 12 11 10 1.537172724858 112.68335054 64.91216827 C 13 12 11 1.537330452935 107.42878806 204.28821560 C 13 12 11 1.531953163088 110.86956568 84.62665361 C 9 7 6 1.426984834788 121.73510801 212.77321153 C 16 9 7 1.540233009402 120.72620387 4.09239987 C 17 16 9 1.521820132494 114.12247594 344.63561329 C 18 17 16 1.522536092508 110.38321971 43.99435643 C 19 18 17 1.527664155070 112.45096023 170.95167381 H 1 2 3 1.093516292196 122.29871227 358.28545809 H 1 2 3 1.091054545789 121.00782564 178.07628990 H 2 1 3 1.096455993823 118.64389365 182.16302762 H 4 3 2 1.099615248702 110.38752692 303.54643714 H 4 3 2 1.100802553109 112.93825721 182.86647866 H 4 3 2 1.098972176234 109.95601445 62.08477569 H 5 3 2 1.099723506696 109.82969159 292.70415187 H 5 3 2 1.101907205511 109.00439904 48.47916023 H 6 5 3 1.099490215897 108.60145361 180.89673114 H 6 5 3 1.103046982787 109.87659520 64.07056831 H 8 7 6 1.098069367193 110.47871596 321.11650667 H 8 7 6 1.099176356937 113.53288079 198.98154341 H 8 7 6 1.097342495182 108.50279667 79.63656566 H 10 9 7 1.106733063812 105.88755433 63.30980997 H 10 9 7 1.101268320567 107.52910186 311.63741906 H 11 10 9 1.103585474133 109.57500338 75.15089852 H 11 10 9 1.097177805414 109.55155216 191.10560985 H 12 11 10 1.103588275491 108.42695422 304.29643147 H 12 11 10 1.099160833136 111.32657530 187.28594232 H 14 13 12 1.097083556614 113.13550308 194.00039097 H 14 13 12 1.101283970717 111.56123755 70.91880477 H 14 13 12 1.099284431942 108.51914715 312.54802927 H 15 13 12 1.099977854810 111.45772687 184.11309849 H 15 13 12 1.101032485544 111.80093486 305.33132216 H 15 13 12 1.098924055775 109.89700188 64.99380136 H 16 9 7 1.173663615008 70.65150557 102.75684562 H 17 16 9 1.100048543665 108.22111051 106.29111507 H 17 16 9 1.094345043175 108.71089603 220.89576368 H 18 17 16 1.101513406510 110.66808047 281.87341413 H 18 17 16 1.098770320341 109.52549923 165.23812910 H 19 18 17 1.106258462027 107.68254042 52.77102049 H 20 19 18 1.103334998316 109.71938406 56.73515851 H 20 19 18 1.102138440690 108.15526997 302.02359960 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515601259906 0.00000000 0.00000000 C 2 1 0 2.873879590275 125.64224570 0.00000000 C 3 2 1 2.908474215678 108.10833879 280.35072724 C 3 2 1 2.910955088379 110.73763427 41.64211591 C 5 3 2 2.891670734983 113.61386636 171.19338106 C 6 5 3 2.910670355315 111.78206746 303.02299356 C 7 6 5 2.968626760786 109.63670214 292.45374884 C 7 6 5 2.828465183563 114.92317360 182.69149433 C 9 7 6 2.819602629382 118.71243913 29.34765147 C 10 9 7 2.871555642648 114.47993080 186.07543954 C 11 10 9 2.872111937738 108.92070946 313.43342090 C 12 11 10 2.904835470514 112.68335054 64.91216827 C 13 12 11 2.905133533384 107.42878806 204.28821560 C 13 12 11 2.894971928230 110.86956568 84.62665361 C 9 7 6 2.696610535008 121.73510801 212.77321153 C 16 9 7 2.910618570195 120.72620387 4.09239987 C 17 16 9 2.875823275502 114.12247594 344.63561329 C 18 17 16 2.877176243851 110.38321971 43.99435643 C 19 18 17 2.886866877690 112.45096023 170.95167381 H 1 2 3 2.066446315231 122.29871227 358.28545809 H 1 2 3 2.061794288712 121.00782564 178.07628990 H 2 1 3 2.072001546222 118.64389365 182.16302762 H 4 3 2 2.077971672731 110.38752692 303.54643714 H 4 3 2 2.080215352897 112.93825721 182.86647866 H 4 3 2 2.076756441881 109.95601445 62.08477569 H 5 3 2 2.078176250691 109.82969159 292.70415187 H 5 3 2 2.082302843409 109.00439904 48.47916023 H 6 5 3 2.077735394972 108.60145361 180.89673114 H 6 5 3 2.084456710315 109.87659520 64.07056831 H 8 7 6 2.075050380044 110.47871596 321.11650667 H 8 7 6 2.077142287493 113.53288079 198.98154341 H 8 7 6 2.073676791007 108.50279667 79.63656566 H 10 9 7 2.091422393961 105.88755433 63.30980997 H 10 9 7 2.081095525835 107.52910186 311.63741906 H 11 10 9 2.085474311486 109.57500338 75.15089852 H 11 10 9 2.073365572449 109.55155216 191.10560985 H 12 11 10 2.085479605285 108.42695422 304.29643147 H 12 11 10 2.077112951760 111.32657530 187.28594232 H 14 13 12 2.073187468029 113.13550308 194.00039097 H 14 13 12 2.081125100332 111.56123755 70.91880477 H 14 13 12 2.077346519654 108.51914715 312.54802927 H 15 13 12 2.078656898969 111.45772687 184.11309849 H 15 13 12 2.080649862230 111.80093486 305.33132216 H 15 13 12 2.076665507393 109.89700188 64.99380136 H 16 9 7 2.217902805713 70.65150557 102.75684562 H 17 16 9 2.078790481546 108.22111051 106.29111507 H 17 16 9 2.068012427616 108.71089603 220.89576368 H 18 17 16 2.081558671147 110.66808047 281.87341413 H 18 17 16 2.076374989526 109.52549923 165.23812910 H 19 18 17 2.090525526563 107.68254042 52.77102049 H 20 19 18 2.085000980787 109.71938406 56.73515851 H 20 19 18 2.082739814572 108.15526997 302.02359960 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19181 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43589 la=0 lb=0: 6656 shell pairs la=1 lb=0: 7337 shell pairs la=1 lb=1: 2043 shell pairs la=2 lb=0: 1950 shell pairs la=2 lb=1: 1051 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1737.061030390739 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.687e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.009 sec Total time needed ... 0.033 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554487 Total number of batches ... 8689 Average number of points per batch ... 63 Average number of grid points per atom ... 10462 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57785 Total number of batches ... 483 Average number of points per batch ... 119 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124969 Total number of batches ... 1004 Average number of points per batch ... 124 Average number of grid points per atom ... 2358 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243066 Total number of batches ... 1928 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7683082249111521 0.00e+00 9.95e-05 5.46e-03 1.21e-02 0.700 5.6 2 -780.7688248918132103 -5.17e-04 8.80e-05 4.20e-03 9.74e-03 0.700 2.3 ***Turning on AO-DIIS*** 3 -780.7692528802879224 -4.28e-04 7.70e-05 2.96e-03 7.53e-03 0.700 2.2 4 -780.7695863620385808 -3.33e-04 2.02e-04 7.84e-03 5.52e-03 0.000 2.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7705215349044465 -9.35e-04 2.23e-05 1.07e-03 1.06e-03 2.4 *** Restarting incremental Fock matrix formation *** 6 -780.7705303291438668 -8.79e-06 1.63e-05 7.02e-04 2.39e-04 5.5 7 -780.7705333198616700 -2.99e-06 1.11e-05 5.24e-04 7.80e-05 3.3 8 -780.7705337051500010 -3.85e-07 3.16e-06 1.42e-04 2.59e-05 3.2 9 -780.7705337916243025 -8.65e-08 1.21e-06 4.44e-05 4.79e-06 2.7 10 -780.7705337958120708 -4.19e-09 3.51e-07 1.26e-05 1.71e-06 2.4 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.729 sec) Old exchange energy : -62.127540667 Eh New exchange energy : -62.127490454 Eh Exchange energy change after final integration : 0.000050213 Eh Total energy after final integration : -780.770483583 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77048358273782 Eh -21245.84498 eV Components: Nuclear Repulsion : 1737.06103039073901 Eh 47267.83369 eV Electronic Energy : -2517.83156418655108 Eh -68513.68003 eV One Electron Energy: -4483.13792829447084 Eh -121992.38500 eV Two Electron Energy: 1965.30636410791953 Eh 53478.70497 eV Virial components: Potential Energy : -1551.99928313031023 Eh -42232.04753 eV Kinetic Energy : 771.22879954757252 Eh 20986.20255 eV Virial Ratio : 2.01237205358612 DFT components: N(Alpha) : 76.000040371385 electrons N(Beta) : 76.000040371385 electrons N(Total) : 152.000080742770 electrons E(XC) : -58.016918347882 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.1878e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.2600e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.5081e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.0621e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7134e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.0001e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 40 sec Finished LeanSCF after 40.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 99.9 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1602, -0.0030, -0.0402) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.770483582738 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.5 sec) XC gradient ... done ( 5.3 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000428243 -0.000698164 0.000702652 2 C : -0.000179479 0.000229039 -0.000481603 3 C : 0.000089123 -0.000612079 0.000505657 4 C : 0.000331969 0.000601821 0.000167938 5 C : -0.000389701 -0.000015073 -0.000605151 6 C : 0.000344583 0.000260537 0.000137732 7 C : -0.000471979 -0.001576583 0.003861987 8 C : -0.001892138 0.001012267 -0.000534573 9 C : -0.003335959 -0.002652663 0.000995216 10 C : -0.000962225 -0.004011687 0.001326124 11 C : 0.000153867 0.000544158 -0.000024975 12 C : 0.000028560 -0.001467942 -0.001113339 13 C : -0.001771749 -0.000150557 -0.002026935 14 C : -0.000489976 0.000605416 0.001419905 15 C : -0.000408588 0.001110534 -0.000879506 16 C : 0.007371374 0.005146349 0.008400840 17 C : -0.000602419 -0.003354992 -0.000123149 18 C : -0.001128740 -0.000224980 0.000204695 19 C : 0.000100946 0.000202861 0.000270320 20 C : 0.000056858 -0.000022317 0.000272062 21 H : 0.000000545 0.000016441 0.000089524 22 H : -0.000008992 -0.000012059 -0.000016892 23 H : -0.000448747 0.000562249 -0.000733016 24 H : -0.000028260 0.000001392 -0.000006330 25 H : -0.000031178 0.000018446 0.000015487 26 H : 0.000047956 0.000001773 -0.000027059 27 H : 0.000003413 -0.000002452 -0.000009041 28 H : 0.000042185 0.000095910 0.000026674 29 H : -0.000091037 0.000022933 0.000038081 30 H : 0.000095614 -0.000166395 -0.000181073 31 H : 0.000052164 0.000030664 0.000012252 32 H : 0.000074562 0.000274792 -0.000093054 33 H : 0.000110332 -0.000404809 0.000388491 34 H : -0.000029736 0.000252496 -0.000535405 35 H : 0.000658048 -0.000400132 -0.000031918 36 H : 0.000858616 0.000449642 0.000153267 37 H : 0.000051679 -0.000075986 0.000378520 38 H : 0.000030916 -0.000439727 -0.000439235 39 H : 0.000112378 0.000017685 0.000227901 40 H : 0.000088134 -0.000056178 -0.000186498 41 H : 0.000199833 0.000086511 0.000179432 42 H : -0.000227619 -0.000369689 -0.000384097 43 H : 0.000157616 -0.000109369 -0.000093497 44 H : -0.000038902 -0.000000068 0.000122148 45 H : -0.000116718 -0.000214349 0.000232185 46 H : -0.000040894 0.005869667 -0.009601805 47 H : 0.000904093 -0.000430532 -0.001106682 48 H : 0.000436657 -0.000126629 -0.000537782 49 H : -0.000372322 0.000060624 0.000046543 50 H : 0.000243061 0.000130997 -0.000321386 51 H : 0.000019693 0.000233690 -0.000063547 52 H : 0.000051066 -0.000279053 -0.000046615 53 H : -0.000076726 0.000035571 0.000028531 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0001509710 -0.0007711450 0.0003346588 Norm of the Cartesian gradient ... 0.0194614880 RMS gradient ... 0.0015433964 MAX gradient ... 0.0096018047 ------- TIMINGS ------- Total SCF gradient time .... 23.620 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.151 sec ( 0.6%) RI-J Coulomb gradient .... 0.716 sec ( 3.0%) COSX gradient .... 17.482 sec ( 74.0%) XC gradient .... 5.270 sec ( 22.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.2 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 53 Number of internal coordinates .... 304 Current Energy .... -780.770483583 Eh Current gradient norm .... 0.019461488 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.150 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002664427 -0.002468891 0.001656016 0.002359426 0.002874739 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00266443 and components: 1. 0.00029484 2. 0.00937745 3. -0.00172692 4. 0.00699457 5. 0.00118150 6. 0.00268234 7. -0.01548985 8. 0.02645931 9. 0.01232025 10. -0.00023879 11. -0.00237784 12. -0.00068891 13. 0.00369616 14. 0.00173095 15. -0.01730384 16. -0.01778433 17. -0.00906857 18. -0.00194932 19. 0.00010326 20. 0.00058039 21. -0.00084797 22. -0.00282414 23. 0.00258145 24. 0.00006272 25. -0.00090833 26. -0.00065256 27. -0.00034398 28. 0.00015953 29. -0.00010007 30. -0.00084244 31. -0.00006518 32. 0.00026027 33. 0.00085533 34. -0.00036466 35. -0.00048745 36. -0.00110890 37. -0.00288852 38. 0.00049771 39. 0.00009502 40. -0.00050072 41. 0.00000193 42. -0.00017772 43. -0.00062344 44. -0.00054679 45. -0.00038700 46. -0.00015251 47. 0.00005207 48. 0.07636278 49. -0.22959792 50. 0.00119716 51. -0.00011708 52. -0.00064888 53. -0.00010166 54. 0.00103009 55. -0.00031211 56. 0.00019234 57. 0.00017677 58. 0.00458156 59. -0.00477467 60. 0.02236237 61. -0.02177592 62. 0.00011457 63. -0.00475777 64. 0.00015478 65. -0.01894114 66. 0.01533319 67. -0.00133488 68. 0.00966106 69. -0.00504534 70. -0.00120114 71. 0.00375702 72. -0.00154547 73. 0.00320800 74. 0.00066161 75. 0.00813720 76. -0.00070940 77. 0.00091353 78. -0.00389826 79. -0.00133605 80. -0.00340265 81. -0.00120754 82. -0.00142644 83. -0.00028917 84. -0.00080261 85. 0.00372916 86. 0.00002904 87. -0.00695375 88. 0.00339222 89. -0.00888479 90. 0.02938281 91. -0.01249110 92. -0.00054025 93. -0.00854318 94. 0.01405528 95. -0.00275039 96. -0.00739867 97. 0.00259391 98. 0.00182135 99. -0.00727703 100. 0.07381233 101. 0.02869193 102. -0.06977688 103. -0.00518544 104. 0.01392987 105. -0.00400770 106. -0.00844158 107. 0.00705032 108. 0.00342429 109. 0.00183941 110. 0.00161586 111. 0.00332955 112. -0.00205667 113. -0.00128337 114. 0.00108666 115. 0.00084981 116. -0.00207989 117. 0.00198172 118. 0.00113530 119. -0.00253591 120. -0.00043550 121. -0.00162181 122. 0.00142216 123. 0.00199054 124. -0.00351381 125. 0.00699790 126. -0.01004412 127. 0.00508528 128. -0.00108049 129. 0.00207488 130. -0.00052073 131. -0.00431698 132. 0.00168550 133. 0.00063278 134. 0.00043674 135. -0.00062025 136. -0.00017669 137. -0.00281424 138. 0.00073919 139. 0.00019686 140. 0.00261740 141. -0.01583778 142. 0.00509027 143. 0.04516954 144. -0.12586996 145. 0.00762181 146. 0.01505907 147. 0.00145027 148. -0.00116929 149. 0.00917354 150. -0.00523391 151. -0.00174177 152. -0.00232539 153. -0.01025288 154. 0.00262299 155. -0.00134191 156. 0.00474643 157. 0.00279646 158. 0.00200424 159. -0.00093940 160. -0.00348453 161. -0.00515654 162. 0.00113035 163. 0.00382406 164. 0.00391033 165. 0.00047851 166. 0.00174334 167. 0.00069364 168. -0.00064470 169. 0.00195646 170. -0.00387724 171. 0.05205763 172. 0.00568171 173. 0.02556860 174. 0.00107493 175. 0.03017538 176. 0.38537932 177. 0.40729072 178. 0.37291932 179. 0.38380176 180. 0.40886828 181. -0.01100349 182. -0.01774719 183. -0.01357742 184. -0.02700956 185. -0.03117932 186. -0.00683373 187. 0.01361242 188. 0.00298344 189. 0.01825785 190. 0.01126287 191. 0.00533299 192. 0.00997842 193. -0.00336087 194. -0.00362394 195. -0.00599735 196. -0.00208446 197. -0.00626042 198. -0.00472095 199. -0.02694268 200. 0.00161213 201. 0.00220460 202. 0.00004348 203. -0.02753515 204. -0.02910380 205. -0.00748727 206. -0.00766815 207. -0.00769055 208. -0.01443933 209. -0.00073850 210. -0.01462020 211. -0.00268029 212. 0.00944666 213. 0.01295376 214. 0.02951088 215. 0.04163783 216. -0.01923741 217. -0.03563641 218. 0.06661949 219. 0.03583652 220. -0.03465443 221. 0.06760147 222. 0.03681850 223. -0.00504727 224. -0.00571108 225. -0.00221977 226. -0.00689091 227. -0.00755472 228. -0.00037614 229. -0.01051290 230. -0.01037591 231. -0.00809784 232. -0.00790028 233. -0.01031534 234. -0.01017836 235. -0.01439950 236. -0.01350167 237. -0.01545583 238. -0.01674867 239. -0.01585084 240. -0.01780500 241. -0.00220184 242. -0.00403340 243. -0.00370589 244. 0.00082553 245. -0.00100604 246. -0.00067852 247. 0.00519605 248. -0.00350501 249. -0.00730479 250. 0.00225341 251. -0.00644766 252. -0.01024744 253. -0.02754351 254. -0.02432321 255. 0.07695682 256. 0.08017712 257. 0.08758974 258. 0.08981537 259. -0.00328438 260. 0.02858109 261. -0.01691060 262. -0.01915410 263. -0.11225385 264. -0.08038838 265. 0.12003830 266. 0.07053423 267. -0.03472768 268. 0.12464345 269. 0.07513939 270. -0.03012252 271. 0.01952373 272. 0.02546451 273. 0.02045803 274. 0.01994481 275. 0.02588559 276. 0.02087911 277. -0.01745102 278. -0.02520730 279. -0.02404954 280. -0.00997619 281. -0.01773246 282. -0.01657470 283. 0.02232945 284. -0.01056087 285. -0.00732443 286. 0.01491994 287. -0.01797038 288. -0.01473394 289. 0.01030284 290. 0.01663890 291. 0.01170008 292. -0.00759124 293. -0.01133903 294. 0.01228212 295. -0.00544740 296. -0.00919519 297. 0.01246577 298. 0.01442596 299. 0.01106853 300. 0.01740459 301. -0.00670329 302. 0.01764936 303. -0.03697348 304. -0.06602754 Lambda that maximizes along the TS mode: 0.00125364 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00126930 step = -0.05119959 In cycle 2: lambdaN = -0.00196677 step = 0.00069747 In cycle 3: lambdaN = -0.00197030 step = 0.00000353 In cycle 4: lambdaN = -0.00197030 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0516 fct2 99990.0525 fct3 0.0000 lambda1 -0.0525 lambda2 -99990.0525 Using lambda anyway Hessian diagonal increased by 0.0027 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue 0.00000446 and components: 1. 0.00029484 2. 0.00937745 3. -0.00172692 4. 0.00699457 5. 0.00118150 6. 0.00268234 7. -0.01548985 8. 0.02645931 9. 0.01232025 10. -0.00023879 11. -0.00237784 12. -0.00068891 13. 0.00369616 14. 0.00173095 15. -0.01730384 16. -0.01778433 17. -0.00906857 18. -0.00194932 19. 0.00010326 20. 0.00058039 21. -0.00084797 22. -0.00282414 23. 0.00258145 24. 0.00006272 25. -0.00090833 26. -0.00065256 27. -0.00034398 28. 0.00015953 29. -0.00010007 30. -0.00084244 31. -0.00006518 32. 0.00026027 33. 0.00085533 34. -0.00036466 35. -0.00048745 36. -0.00110890 37. -0.00288852 38. 0.00049771 39. 0.00009502 40. -0.00050072 41. 0.00000193 42. -0.00017772 43. -0.00062344 44. -0.00054679 45. -0.00038700 46. -0.00015251 47. 0.00005207 48. 0.07636278 49. -0.22959792 50. 0.00119716 51. -0.00011708 52. -0.00064888 53. -0.00010166 54. 0.00103009 55. -0.00031211 56. 0.00019234 57. 0.00017677 58. 0.00458156 59. -0.00477467 60. 0.02236237 61. -0.02177592 62. 0.00011457 63. -0.00475777 64. 0.00015478 65. -0.01894114 66. 0.01533319 67. -0.00133488 68. 0.00966106 69. -0.00504534 70. -0.00120114 71. 0.00375702 72. -0.00154547 73. 0.00320800 74. 0.00066161 75. 0.00813720 76. -0.00070940 77. 0.00091353 78. -0.00389826 79. -0.00133605 80. -0.00340265 81. -0.00120754 82. -0.00142644 83. -0.00028917 84. -0.00080261 85. 0.00372916 86. 0.00002904 87. -0.00695375 88. 0.00339222 89. -0.00888479 90. 0.02938281 91. -0.01249110 92. -0.00054025 93. -0.00854318 94. 0.01405528 95. -0.00275039 96. -0.00739867 97. 0.00259391 98. 0.00182135 99. -0.00727703 100. 0.07381233 101. 0.02869193 102. -0.06977688 103. -0.00518544 104. 0.01392987 105. -0.00400770 106. -0.00844158 107. 0.00705032 108. 0.00342429 109. 0.00183941 110. 0.00161586 111. 0.00332955 112. -0.00205667 113. -0.00128337 114. 0.00108666 115. 0.00084981 116. -0.00207989 117. 0.00198172 118. 0.00113530 119. -0.00253591 120. -0.00043550 121. -0.00162181 122. 0.00142216 123. 0.00199054 124. -0.00351381 125. 0.00699790 126. -0.01004412 127. 0.00508528 128. -0.00108049 129. 0.00207488 130. -0.00052073 131. -0.00431698 132. 0.00168550 133. 0.00063278 134. 0.00043674 135. -0.00062025 136. -0.00017669 137. -0.00281424 138. 0.00073919 139. 0.00019686 140. 0.00261740 141. -0.01583778 142. 0.00509027 143. 0.04516954 144. -0.12586996 145. 0.00762181 146. 0.01505907 147. 0.00145027 148. -0.00116929 149. 0.00917354 150. -0.00523391 151. -0.00174177 152. -0.00232539 153. -0.01025288 154. 0.00262299 155. -0.00134191 156. 0.00474643 157. 0.00279646 158. 0.00200424 159. -0.00093940 160. -0.00348453 161. -0.00515654 162. 0.00113035 163. 0.00382406 164. 0.00391033 165. 0.00047851 166. 0.00174334 167. 0.00069364 168. -0.00064470 169. 0.00195646 170. -0.00387724 171. 0.05205763 172. 0.00568171 173. 0.02556860 174. 0.00107493 175. 0.03017538 176. 0.38537932 177. 0.40729072 178. 0.37291932 179. 0.38380176 180. 0.40886828 181. -0.01100349 182. -0.01774719 183. -0.01357742 184. -0.02700956 185. -0.03117932 186. -0.00683373 187. 0.01361242 188. 0.00298344 189. 0.01825785 190. 0.01126287 191. 0.00533299 192. 0.00997842 193. -0.00336087 194. -0.00362394 195. -0.00599735 196. -0.00208446 197. -0.00626042 198. -0.00472095 199. -0.02694268 200. 0.00161213 201. 0.00220460 202. 0.00004348 203. -0.02753515 204. -0.02910380 205. -0.00748727 206. -0.00766815 207. -0.00769055 208. -0.01443933 209. -0.00073850 210. -0.01462020 211. -0.00268029 212. 0.00944666 213. 0.01295376 214. 0.02951088 215. 0.04163783 216. -0.01923741 217. -0.03563641 218. 0.06661949 219. 0.03583652 220. -0.03465443 221. 0.06760147 222. 0.03681850 223. -0.00504727 224. -0.00571108 225. -0.00221977 226. -0.00689091 227. -0.00755472 228. -0.00037614 229. -0.01051290 230. -0.01037591 231. -0.00809784 232. -0.00790028 233. -0.01031534 234. -0.01017836 235. -0.01439950 236. -0.01350167 237. -0.01545583 238. -0.01674867 239. -0.01585084 240. -0.01780500 241. -0.00220184 242. -0.00403340 243. -0.00370589 244. 0.00082553 245. -0.00100604 246. -0.00067852 247. 0.00519605 248. -0.00350501 249. -0.00730479 250. 0.00225341 251. -0.00644766 252. -0.01024744 253. -0.02754351 254. -0.02432321 255. 0.07695682 256. 0.08017712 257. 0.08758974 258. 0.08981537 259. -0.00328438 260. 0.02858109 261. -0.01691060 262. -0.01915410 263. -0.11225385 264. -0.08038838 265. 0.12003830 266. 0.07053423 267. -0.03472768 268. 0.12464345 269. 0.07513939 270. -0.03012252 271. 0.01952373 272. 0.02546451 273. 0.02045803 274. 0.01994481 275. 0.02588559 276. 0.02087911 277. -0.01745102 278. -0.02520730 279. -0.02404954 280. -0.00997619 281. -0.01773246 282. -0.01657470 283. 0.02232945 284. -0.01056087 285. -0.00732443 286. 0.01491994 287. -0.01797038 288. -0.01473394 289. 0.01030284 290. 0.01663890 291. 0.01170008 292. -0.00759124 293. -0.01133903 294. 0.01228212 295. -0.00544740 296. -0.00919519 297. 0.01246577 298. 0.01442596 299. 0.01106853 300. 0.01740459 301. -0.00670329 302. 0.01764936 303. -0.03697348 304. -0.06602754 Lambda that maximizes along the TS mode: 0.00221851 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00116007 step = 0.00116007 In cycle 2: lambdaN = -0.00177581 step = 0.00061573 In cycle 3: lambdaN = -0.00178163 step = 0.00000582 In cycle 4: lambdaN = -0.00178163 step = 0.00000000 Lambda that minimizes along all other modes: -0.00178163 Calculated stepsize too large ( 0.8949 > 0.1500). Scaled with 0.1676. The final length of the internal step .... 0.1500 Converting the step to Cartesian space: Initial RMS(Int)= 0.0086030900 Transforming coordinates: Iter 0: RMS(Cart)= 0.0346361995 RMS(Int)= 0.0085972839 done Storing new coordinates .... done The predicted energy change is .... 0.006481148 Previously predicted energy change .... 0.786318624 Actually observed energy change .... 0.000040461 Ratio of predicted to observed change .... 0.000051456 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000404610 0.0000050000 NO RMS gradient 0.0007466633 0.0001000000 NO MAX gradient 0.0069456411 0.0003000000 NO RMS step 0.0086030900 0.0020000000 NO MAX step 0.0502857961 0.0040000000 NO ........................................................ Max(Bonds) 0.0127 Max(Angles) 0.89 Max(Dihed) 2.88 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3312 -0.000071 0.0000 1.3312 2. B(C 2,C 1) 1.5208 0.000105 0.0008 1.5216 3. B(C 3,C 2) 1.5391 -0.000032 -0.0002 1.5389 4. B(C 4,C 2) 1.5404 -0.000016 0.0005 1.5409 5. B(C 5,C 4) 1.5302 0.000252 0.0000 1.5302 6. B(C 6,C 5) 1.5403 0.000511 0.0003 1.5406 7. B(C 7,C 6) 1.5709 0.000886 -0.0025 1.5684 8. B(C 8,C 6) 1.4968 -0.002549 0.0032 1.5000 9. B(C 9,C 8) 1.4921 -0.003099 0.0014 1.4935 10. B(C 10,C 9) 1.5196 -0.000830 0.0001 1.5197 11. B(C 11,C 10) 1.5199 0.001133 -0.0006 1.5192 12. B(C 12,C 11) 1.5372 -0.001657 0.0003 1.5375 13. B(C 13,C 12) 1.5373 -0.000724 0.0007 1.5380 14. B(C 14,C 12) 1.5320 -0.000711 0.0005 1.5324 15. B(C 15,C 8) 1.4270 -0.003533 -0.0003 1.4267 16. B(C 15,C 12) 1.5594 0.001504 -0.0020 1.5573 17. B(C 16,C 15) 1.5402 0.003751 -0.0019 1.5384 18. B(C 17,C 16) 1.5218 -0.001584 0.0002 1.5220 19. B(C 18,C 17) 1.5225 0.000049 -0.0001 1.5224 20. B(C 18,C 6) 1.5475 0.000120 0.0004 1.5479 21. B(C 19,C 18) 1.5277 -0.000262 -0.0000 1.5276 22. B(C 19,C 2) 1.5398 -0.000388 -0.0002 1.5396 23. B(H 20,C 0) 1.0935 0.000062 0.0002 1.0937 24. B(H 21,C 0) 1.0911 0.000008 0.0000 1.0911 25. B(H 22,C 1) 1.0965 0.000034 -0.0001 1.0964 26. B(H 23,C 3) 1.0996 -0.000006 -0.0001 1.0996 27. B(H 24,C 3) 1.1008 0.000033 -0.0000 1.1008 28. B(H 25,C 3) 1.0990 0.000027 0.0000 1.0990 29. B(H 26,C 4) 1.0997 -0.000004 -0.0000 1.0997 30. B(H 27,C 4) 1.1019 0.000013 -0.0001 1.1018 31. B(H 28,C 5) 1.0995 0.000036 0.0000 1.0995 32. B(H 29,C 5) 1.1030 -0.000113 0.0001 1.1031 33. B(H 30,C 7) 1.0981 0.000038 0.0001 1.0982 34. B(H 31,C 7) 1.0992 -0.000090 -0.0000 1.0992 35. B(H 32,C 7) 1.0973 -0.000033 -0.0000 1.0973 36. B(H 33,C 9) 1.1067 0.000556 -0.0001 1.1066 37. B(H 34,C 9) 1.1013 0.000440 -0.0004 1.1008 38. B(H 35,C 10) 1.1036 -0.000060 0.0000 1.1036 39. B(H 36,C 10) 1.0972 0.000022 0.0000 1.0972 40. B(H 37,C 11) 1.1036 0.000153 -0.0001 1.1035 41. B(H 38,C 11) 1.0992 -0.000003 0.0000 1.0992 42. B(H 39,C 13) 1.0971 0.000069 -0.0000 1.0971 43. B(H 40,C 13) 1.1013 -0.000012 -0.0001 1.1012 44. B(H 41,C 13) 1.0993 0.000019 -0.0001 1.0992 45. B(H 42,C 14) 1.1000 0.000141 -0.0001 1.0999 46. B(H 43,C 14) 1.1010 0.000096 -0.0000 1.1010 47. B(H 44,C 14) 1.0989 0.000087 -0.0000 1.0989 48. B(H 45,C 15) 1.1737 -0.004618 0.0092 1.1828 49. B(H 45,C 8) 1.5179 -0.006946 -0.0127 1.5052 50. B(H 46,C 16) 1.1000 -0.000520 0.0003 1.1003 51. B(H 47,C 16) 1.0943 -0.000053 0.0001 1.0944 52. B(H 48,C 17) 1.1015 0.000048 -0.0001 1.1014 53. B(H 49,C 17) 1.0988 -0.000037 -0.0000 1.0988 54. B(H 50,C 18) 1.1063 -0.000134 0.0001 1.1064 55. B(H 51,C 19) 1.1033 -0.000023 -0.0000 1.1033 56. B(H 52,C 19) 1.1021 -0.000047 0.0000 1.1022 57. A(H 20,C 0,H 21) 116.69 0.000039 -0.00 116.69 58. A(C 1,C 0,H 21) 121.01 -0.000009 0.04 121.05 59. A(C 1,C 0,H 20) 122.30 -0.000030 -0.04 122.26 60. A(C 2,C 1,H 22) 115.68 0.000039 0.21 115.89 61. A(C 0,C 1,C 2) 125.64 -0.000046 -0.20 125.44 62. A(C 0,C 1,H 22) 118.64 0.000010 -0.00 118.64 63. A(C 4,C 2,C 19) 108.67 -0.000027 -0.07 108.60 64. A(C 3,C 2,C 4) 110.59 -0.000130 0.02 110.60 65. A(C 1,C 2,C 4) 110.74 0.000174 -0.19 110.55 66. A(C 1,C 2,C 3) 108.11 0.000029 0.15 108.25 67. A(C 3,C 2,C 19) 110.68 0.000141 -0.01 110.68 68. A(C 1,C 2,C 19) 108.02 -0.000186 0.10 108.13 69. A(H 24,C 3,H 25) 108.06 0.000075 -0.06 108.00 70. A(H 23,C 3,H 25) 107.58 -0.000031 -0.01 107.57 71. A(H 23,C 3,H 24) 107.74 0.000011 0.04 107.78 72. A(C 2,C 3,H 23) 110.39 -0.000039 -0.01 110.38 73. A(C 2,C 3,H 25) 109.96 -0.000028 0.03 109.99 74. A(C 2,C 3,H 24) 112.94 0.000012 0.01 112.95 75. A(C 5,C 4,H 26) 108.34 0.000075 0.08 108.42 76. A(C 2,C 4,H 27) 109.00 0.000081 -0.02 108.98 77. A(C 2,C 4,C 5) 113.61 0.000007 0.01 113.63 78. A(C 2,C 4,H 26) 109.83 -0.000079 -0.03 109.80 79. A(C 5,C 4,H 27) 109.74 0.000005 -0.01 109.73 80. A(H 26,C 4,H 27) 106.04 -0.000097 -0.03 106.01 81. A(C 6,C 5,H 28) 110.47 -0.000061 -0.03 110.44 82. A(C 4,C 5,C 6) 111.78 0.000033 0.02 111.80 83. A(C 4,C 5,H 28) 108.60 -0.000078 -0.02 108.58 84. A(C 4,C 5,H 29) 109.88 0.000044 -0.00 109.87 85. A(C 6,C 5,H 29) 108.92 -0.000023 0.04 108.96 86. A(H 28,C 5,H 29) 107.08 0.000088 -0.01 107.07 87. A(C 5,C 6,C 18) 109.27 -0.000433 -0.08 109.19 88. A(C 7,C 6,C 18) 111.95 0.000255 0.04 112.00 89. A(C 8,C 6,C 18) 112.24 0.000603 -0.18 112.06 90. A(C 7,C 6,C 8) 98.46 -0.001422 0.51 98.97 91. A(C 5,C 6,C 8) 114.92 0.000674 -0.25 114.67 92. A(C 5,C 6,C 7) 109.64 0.000285 0.02 109.66 93. A(H 30,C 7,H 32) 108.25 0.000449 -0.12 108.13 94. A(C 6,C 7,H 32) 108.50 -0.000868 0.21 108.72 95. A(H 30,C 7,H 31) 108.49 -0.000165 -0.04 108.46 96. A(C 6,C 7,H 31) 113.53 0.000440 -0.12 113.41 97. A(C 6,C 7,H 30) 110.48 0.000072 0.03 110.51 98. A(H 31,C 7,H 32) 107.42 0.000084 0.03 107.45 99. A(C 6,C 8,C 15) 121.74 0.000195 -0.09 121.65 100. A(C 15,C 8,H 45) 46.85 -0.000094 0.65 47.49 101. A(C 9,C 8,H 45) 99.16 -0.000782 0.59 99.75 102. A(C 6,C 8,H 45) 119.79 0.000517 -0.84 118.94 103. A(C 6,C 8,C 9) 118.71 -0.000018 -0.05 118.67 104. A(C 9,C 8,C 15) 119.46 -0.000206 0.15 119.62 105. A(C 8,C 9,C 10) 114.48 0.001038 -0.04 114.44 106. A(C 10,C 9,H 34) 112.33 0.000524 -0.13 112.20 107. A(H 33,C 9,H 34) 104.85 -0.000056 0.07 104.91 108. A(C 8,C 9,H 34) 107.53 -0.000775 0.11 107.64 109. A(C 10,C 9,H 33) 111.12 -0.000277 0.04 111.16 110. A(C 8,C 9,H 33) 105.89 -0.000616 -0.04 105.85 111. A(C 9,C 10,C 11) 108.92 -0.000693 0.07 108.99 112. A(C 11,C 10,H 36) 111.60 0.000457 -0.05 111.55 113. A(H 35,C 10,H 36) 106.05 -0.000380 0.02 106.07 114. A(C 9,C 10,H 36) 109.55 0.000278 -0.01 109.54 115. A(C 11,C 10,H 35) 111.10 0.000790 -0.04 111.05 116. A(C 9,C 10,H 35) 109.58 -0.000449 0.01 109.59 117. A(C 10,C 11,C 12) 112.68 -0.000278 0.02 112.70 118. A(H 37,C 11,H 38) 106.64 0.000149 -0.01 106.63 119. A(C 12,C 11,H 38) 108.66 0.000123 -0.05 108.61 120. A(C 10,C 11,H 38) 111.33 -0.000123 0.01 111.34 121. A(C 12,C 11,H 37) 108.90 -0.000337 0.01 108.91 122. A(C 10,C 11,H 37) 108.43 0.000481 0.01 108.44 123. A(C 11,C 12,C 14) 110.87 0.000071 0.01 110.88 124. A(C 11,C 12,C 13) 107.43 0.000292 -0.05 107.38 125. A(C 14,C 12,C 15) 109.33 0.000427 0.03 109.36 126. A(C 13,C 12,C 15) 108.79 0.000400 -0.08 108.71 127. A(C 11,C 12,C 15) 110.83 -0.000767 0.11 110.94 128. A(C 13,C 12,C 14) 109.54 -0.000423 -0.03 109.51 129. A(H 39,C 13,H 41) 106.97 -0.000520 0.04 107.02 130. A(H 40,C 13,H 41) 107.60 0.000086 -0.01 107.59 131. A(C 12,C 13,H 41) 108.52 0.000847 -0.09 108.43 132. A(H 39,C 13,H 40) 108.81 0.000083 0.04 108.84 133. A(C 12,C 13,H 40) 111.56 -0.000500 0.03 111.60 134. A(C 12,C 13,H 39) 113.14 0.000011 -0.02 113.12 135. A(H 43,C 14,H 44) 107.80 -0.000125 -0.00 107.79 136. A(H 42,C 14,H 44) 107.54 -0.000188 0.00 107.54 137. A(C 12,C 14,H 44) 109.90 0.000511 -0.07 109.83 138. A(H 42,C 14,H 43) 108.18 0.000033 0.02 108.21 139. A(C 12,C 14,H 43) 111.80 0.000112 -0.00 111.80 140. A(C 12,C 14,H 42) 111.46 -0.000355 0.05 111.50 141. A(C 16,C 15,H 45) 106.95 0.001389 -0.45 106.50 142. A(C 12,C 15,C 16) 115.83 -0.001309 0.09 115.93 143. A(C 12,C 15,H 45) 108.09 0.000587 0.24 108.33 144. A(C 8,C 15,H 45) 70.65 -0.001218 -0.89 69.76 145. A(C 8,C 15,C 16) 120.73 0.000564 0.06 120.79 146. A(C 8,C 15,C 12) 120.95 0.000613 0.17 121.12 147. A(H 46,C 16,H 47) 105.92 0.000315 -0.05 105.87 148. A(C 15,C 16,C 17) 114.12 -0.001141 0.13 114.25 149. A(C 17,C 16,H 47) 110.43 -0.000841 0.09 110.52 150. A(C 15,C 16,H 47) 108.71 0.000784 -0.06 108.65 151. A(C 17,C 16,H 46) 109.10 -0.000394 0.05 109.15 152. A(C 15,C 16,H 46) 108.22 0.001427 -0.18 108.04 153. A(C 16,C 17,C 18) 110.38 -0.000203 -0.03 110.36 154. A(C 18,C 17,H 49) 109.99 -0.000073 0.04 110.03 155. A(C 16,C 17,H 49) 109.53 0.000325 -0.06 109.46 156. A(C 18,C 17,H 48) 110.08 0.000147 -0.02 110.07 157. A(H 48,C 17,H 49) 106.10 -0.000008 0.04 106.14 158. A(C 16,C 17,H 48) 110.67 -0.000176 0.03 110.70 159. A(C 6,C 18,C 17) 110.94 0.000068 -0.03 110.91 160. A(C 19,C 18,H 50) 107.45 0.000117 -0.03 107.42 161. A(C 17,C 18,H 50) 107.68 0.000266 -0.03 107.65 162. A(C 6,C 18,H 50) 105.86 -0.000200 0.04 105.90 163. A(C 17,C 18,C 19) 112.45 -0.000553 0.02 112.47 164. A(C 6,C 18,C 19) 112.07 0.000326 0.03 112.10 165. A(H 51,C 19,H 52) 105.59 -0.000014 0.02 105.62 166. A(C 18,C 19,H 52) 108.16 -0.000153 0.03 108.19 167. A(C 2,C 19,H 52) 109.15 0.000018 0.02 109.16 168. A(C 18,C 19,H 51) 109.72 -0.000040 -0.02 109.70 169. A(C 2,C 19,H 51) 109.29 0.000037 0.00 109.29 170. A(C 2,C 19,C 18) 114.55 0.000139 -0.05 114.51 171. A(C 8,H 45,C 15) 62.50 0.001313 0.25 62.75 172. D(H 22,C 1,C 0,H 20) -179.55 -0.000008 0.06 -179.50 173. D(C 2,C 1,C 0,H 21) 178.08 0.000064 0.24 178.32 174. D(H 22,C 1,C 0,H 21) 0.24 -0.000043 0.02 0.26 175. D(C 2,C 1,C 0,H 20) -1.71 0.000098 0.27 -1.44 176. D(C 3,C 2,C 1,C 0) -79.65 0.000848 2.88 -76.77 0.39 177. D(C 4,C 2,C 1,H 22) -140.46 0.000917 2.88 -137.58 0.41 178. D(C 19,C 2,C 1,C 0) 160.54 0.000768 2.88 163.42 0.37 179. D(C 4,C 2,C 1,C 0) 41.64 0.000814 2.88 44.52 0.38 180. D(C 3,C 2,C 1,H 22) 98.24 0.000952 2.88 101.13 0.41 181. D(H 24,C 3,C 2,C 19) -59.01 -0.000056 -0.12 -59.13 182. D(H 24,C 3,C 2,C 4) 61.48 -0.000082 -0.20 61.28 183. D(H 23,C 3,C 2,C 4) -177.84 -0.000088 -0.16 -178.00 184. D(H 23,C 3,C 2,C 1) -56.45 0.000066 -0.28 -56.74 185. D(H 24,C 3,C 2,C 1) -177.13 0.000071 -0.33 -177.46 186. D(H 23,C 3,C 2,C 19) 61.67 -0.000061 -0.08 61.60 187. D(H 26,C 4,C 2,C 19) 174.20 0.000019 0.18 174.38 188. D(C 5,C 4,C 2,C 1) 171.19 -0.000166 0.06 171.25 189. D(H 26,C 4,C 2,C 3) 52.52 -0.000057 0.22 52.74 190. D(H 26,C 4,C 2,C 1) -67.30 -0.000123 0.15 -67.15 191. D(C 5,C 4,C 2,C 19) 52.69 -0.000025 0.08 52.78 192. D(C 5,C 4,C 2,C 3) -68.99 -0.000101 0.13 -68.86 193. D(H 28,C 5,C 4,H 27) -56.80 0.000087 -0.03 -56.82 194. D(H 28,C 5,C 4,H 26) 58.56 0.000015 -0.03 58.53 195. D(C 6,C 5,C 4,H 27) 65.33 -0.000022 -0.06 65.27 196. D(H 28,C 5,C 4,C 2) -179.10 -0.000027 0.00 -179.10 197. D(C 6,C 5,C 4,H 26) -179.32 -0.000093 -0.06 -179.38 198. D(C 6,C 5,C 4,C 2) -56.98 -0.000135 -0.03 -57.01 199. D(C 8,C 6,C 5,C 4) -177.31 0.000877 -0.56 -177.87 200. D(C 7,C 6,C 5,H 29) 170.85 -0.000388 -0.10 170.76 201. D(C 7,C 6,C 5,C 4) -67.55 -0.000327 -0.06 -67.61 202. D(C 7,C 6,C 5,H 28) 53.50 -0.000446 -0.09 53.41 203. D(C 8,C 6,C 5,H 29) 61.09 0.000816 -0.60 60.49 204. D(C 8,C 6,C 5,H 28) -56.26 0.000758 -0.59 -56.85 205. D(H 31,C 7,C 6,C 8) -40.66 0.000083 -0.36 -41.02 206. D(H 31,C 7,C 6,C 5) -161.02 -0.000074 -0.34 -161.36 207. D(H 30,C 7,C 6,C 18) -160.32 0.000261 -0.39 -160.71 208. D(H 30,C 7,C 6,C 8) 81.48 0.000237 -0.47 81.00 209. D(H 31,C 7,C 6,C 18) 77.54 0.000108 -0.28 77.26 210. D(H 30,C 7,C 6,C 5) -38.88 0.000080 -0.45 -39.33 211. D(C 15,C 8,C 6,C 7) 96.43 0.000477 -0.27 96.16 212. D(C 15,C 8,C 6,C 5) -147.23 0.000236 -0.04 -147.27 213. D(C 9,C 8,C 6,C 18) 155.02 0.000151 -0.05 154.97 214. D(C 9,C 8,C 6,C 7) -87.00 -0.000095 0.21 -86.79 215. D(C 9,C 8,C 6,C 5) 29.35 -0.000336 0.43 29.78 216. D(C 15,C 8,C 6,C 18) -21.55 0.000723 -0.53 -22.08 217. D(H 33,C 9,C 8,H 45) -165.24 0.000205 -0.11 -165.35 218. D(H 33,C 9,C 8,C 15) -120.04 -0.000336 0.99 -119.05 219. D(H 33,C 9,C 8,C 6) 63.31 0.000208 0.53 63.84 220. D(C 10,C 9,C 8,H 45) -42.47 0.000064 -0.12 -42.59 221. D(C 10,C 9,C 8,C 15) 2.73 -0.000478 0.98 3.71 222. D(C 10,C 9,C 8,C 6) -173.92 0.000067 0.53 -173.40 223. D(H 35,C 10,C 9,H 33) -164.96 0.000169 -0.21 -165.17 224. D(H 35,C 10,C 9,C 8) 75.15 0.000446 -0.17 74.98 225. D(C 11,C 10,C 9,H 34) -169.58 -0.000004 -0.19 -169.76 226. D(C 11,C 10,C 9,H 33) 73.32 -0.000088 -0.21 73.11 227. D(C 11,C 10,C 9,C 8) -46.57 0.000189 -0.16 -46.73 228. D(H 35,C 10,C 9,H 34) -47.86 0.000253 -0.19 -48.05 229. D(H 37,C 11,C 10,H 35) -176.49 0.000504 -0.23 -176.72 230. D(H 37,C 11,C 10,C 9) -55.70 -0.000010 -0.19 -55.90 231. D(H 37,C 11,C 10,H 36) 65.38 0.000167 -0.19 65.19 232. D(C 12,C 11,C 10,H 36) -174.01 -0.000105 -0.16 -174.16 233. D(C 12,C 11,C 10,H 35) -55.88 0.000232 -0.19 -56.07 234. D(C 12,C 11,C 10,C 9) 64.91 -0.000281 -0.16 64.75 235. D(C 14,C 12,C 11,H 38) -39.23 0.000283 -0.20 -39.43 236. D(C 14,C 12,C 11,H 37) -155.03 0.000221 -0.17 -155.20 237. D(C 14,C 12,C 11,C 10) 84.63 0.000024 -0.20 84.42 238. D(C 13,C 12,C 11,H 38) 80.43 -0.000010 -0.26 80.17 239. D(C 13,C 12,C 11,H 37) -35.37 -0.000072 -0.23 -35.59 240. D(C 13,C 12,C 11,C 10) -155.71 -0.000269 -0.26 -155.97 241. D(H 40,C 13,C 12,C 15) -49.12 0.000344 0.06 -49.05 242. D(H 40,C 13,C 12,C 14) -168.58 -0.000165 0.09 -168.49 243. D(H 40,C 13,C 12,C 11) 70.92 -0.000182 0.12 71.04 244. D(H 39,C 13,C 12,C 15) 73.96 0.000078 0.13 74.09 245. D(H 39,C 13,C 12,C 14) -45.49 -0.000431 0.15 -45.34 246. D(H 39,C 13,C 12,C 11) -166.00 -0.000448 0.19 -165.81 247. D(H 43,C 14,C 12,C 15) 67.82 -0.000388 0.01 67.83 248. D(H 43,C 14,C 12,C 13) -173.06 0.000103 -0.09 -173.15 249. D(H 43,C 14,C 12,C 11) -54.67 0.000241 -0.16 -54.83 250. D(H 42,C 14,C 12,C 15) -53.40 -0.000259 -0.06 -53.45 251. D(H 42,C 14,C 12,C 13) 65.72 0.000232 -0.15 65.57 252. D(H 42,C 14,C 12,C 11) -175.89 0.000371 -0.22 -176.11 253. D(C 16,C 15,C 12,C 14) 67.09 0.000115 -0.19 66.89 254. D(C 16,C 15,C 12,C 13) -52.50 0.000137 -0.13 -52.63 255. D(C 8,C 15,C 12,C 14) -130.68 -0.000259 1.04 -129.64 256. D(C 8,C 15,C 12,C 13) 109.73 -0.000237 1.11 110.84 257. D(C 8,C 15,C 12,C 11) -8.17 -0.000387 1.15 -7.02 258. D(C 16,C 15,C 8,H 45) -98.66 -0.000840 1.05 -97.61 259. D(C 16,C 15,C 8,C 9) -172.46 0.000271 -0.26 -172.71 260. D(C 16,C 15,C 8,C 6) 4.09 -0.000298 0.21 4.31 261. D(C 16,C 15,C 12,C 11) -170.40 -0.000013 -0.09 -170.49 262. D(C 12,C 15,C 8,H 45) 99.97 -0.000120 -0.25 99.72 263. D(C 12,C 15,C 8,C 9) 26.18 0.000992 -1.56 24.62 264. D(C 12,C 15,C 8,C 6) -157.28 0.000422 -1.09 -158.36 265. D(H 46,C 16,C 15,H 45) 29.11 -0.000019 1.48 30.59 266. D(H 46,C 16,C 15,C 12) -91.43 -0.000965 1.46 -89.97 267. D(H 46,C 16,C 15,C 8) 106.29 -0.000603 0.21 106.50 268. D(C 17,C 16,C 15,H 45) -92.55 0.000201 1.46 -91.09 269. D(C 17,C 16,C 15,C 12) 146.91 -0.000745 1.44 148.35 270. D(C 17,C 16,C 15,C 8) -15.36 -0.000383 0.19 -15.17 271. D(H 48,C 17,C 16,H 47) 44.68 -0.000135 -0.15 44.53 272. D(H 48,C 17,C 16,H 46) 160.70 -0.000461 -0.13 160.58 273. D(H 48,C 17,C 16,C 15) -78.13 0.000317 -0.23 -78.36 274. D(C 18,C 17,C 16,H 47) 166.80 -0.000206 -0.17 166.64 275. D(C 18,C 17,C 16,H 46) -77.18 -0.000532 -0.15 -77.32 276. D(C 18,C 17,C 16,C 15) 43.99 0.000246 -0.25 43.74 277. D(C 19,C 18,C 17,H 49) 49.98 -0.000292 -0.05 49.94 278. D(C 19,C 18,C 17,H 48) -66.58 -0.000325 -0.11 -66.69 279. D(C 19,C 18,C 17,C 16) 170.95 -0.000066 -0.12 170.84 280. D(C 6,C 18,C 17,H 49) 176.39 -0.000234 -0.01 176.37 281. D(C 6,C 18,C 17,H 48) 59.82 -0.000267 -0.07 59.74 282. D(C 6,C 18,C 17,C 16) -62.65 -0.000008 -0.08 -62.73 283. D(C 19,C 18,C 6,C 8) 177.24 -0.000916 0.50 177.73 284. D(C 19,C 18,C 6,C 7) 67.59 0.000330 -0.04 67.54 285. D(C 19,C 18,C 6,C 5) -54.06 0.000099 -0.04 -54.11 286. D(C 17,C 18,C 6,C 8) 50.62 -0.000488 0.47 51.09 287. D(C 17,C 18,C 6,C 7) -59.03 0.000757 -0.07 -59.10 288. D(C 17,C 18,C 6,C 5) 179.32 0.000527 -0.07 179.25 289. D(C 2,C 19,C 18,H 50) -61.62 0.000067 0.13 -61.49 290. D(C 2,C 19,C 18,C 17) -179.93 -0.000014 0.17 -179.77 291. D(C 2,C 19,C 18,C 6) 54.27 0.000074 0.17 54.44 292. D(H 51,C 19,C 2,C 4) 71.96 0.000188 -0.19 71.77 293. D(H 51,C 19,C 2,C 3) -166.42 0.000099 -0.22 -166.64 294. D(H 51,C 19,C 2,C 1) -48.24 0.000103 0.01 -48.23 295. D(C 18,C 19,C 2,C 4) -51.60 0.000112 -0.13 -51.74 296. D(C 18,C 19,C 2,C 3) 70.02 0.000023 -0.16 69.86 297. D(H 51,C 19,C 18,C 6) -69.06 -0.000044 0.22 -68.84 298. D(C 18,C 19,C 2,C 1) -171.81 0.000027 0.07 -171.73 299. D(H 51,C 19,C 18,H 50) 175.05 -0.000051 0.18 175.23 300. D(H 51,C 19,C 18,C 17) 56.74 -0.000132 0.22 56.95 301. D(C 8,H 45,C 15,C 16) 117.33 0.000078 0.07 117.40 302. D(C 8,H 45,C 15,C 12) -117.31 -0.000299 0.04 -117.27 303. D(C 15,H 45,C 8,C 9) 122.13 0.000530 -0.59 121.54 304. D(C 15,H 45,C 8,C 6) -107.11 0.000172 -0.71 -107.81 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 6.995 %) Internal coordinates : 0.000 s ( 0.141 %) B/P matrices and projection : 0.012 s (36.085 %) Hessian update/contruction : 0.002 s ( 6.223 %) Making the step : 0.012 s (38.637 %) Converting the step to Cartesian: 0.001 s ( 2.586 %) Storing new data : 0.000 s ( 0.141 %) Checking convergence : 0.000 s ( 0.144 %) Final printing : 0.003 s ( 9.037 %) Total time : 0.032 s Time for energy+gradient : 72.901 s Time for complete geometry iter : 73.146 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.612030 -0.164387 -1.430968 C 4.486620 -0.875462 -1.428576 C 3.306552 -0.656409 -0.493363 C 3.668906 -1.238689 0.884305 C 2.978655 0.844791 -0.378431 C 1.677121 1.132177 0.373235 C 0.473372 0.421410 -0.274290 C 0.183465 1.050581 -1.681439 C -0.845891 0.700093 0.382813 C -1.046529 2.017546 1.056989 C -2.352889 2.138962 1.823905 C -3.487373 1.628039 0.952144 C -3.367983 0.126820 0.642470 C -4.141952 -0.136536 -0.660239 C -3.969275 -0.713721 1.773965 C -1.880055 -0.281323 0.430639 C -1.642508 -1.702824 -0.107379 C -0.407133 -1.840126 -0.985662 C 0.767733 -1.095462 -0.366823 C 2.084912 -1.382598 -1.085349 H 5.771861 0.677781 -0.751675 H 6.426528 -0.402215 -2.116853 H 4.393246 -1.713837 -2.128900 H 3.936723 -2.301174 0.792451 H 2.847271 -1.160971 1.612686 H 4.540135 -0.711494 1.297567 H 3.798973 1.367245 0.134892 H 2.927646 1.278928 -1.389850 H 1.516336 2.219684 0.392110 H 1.768198 0.800124 1.421223 H 0.316665 2.140219 -1.650549 H -0.826599 0.834003 -2.056988 H 0.898687 0.639529 -2.405044 H -0.980612 2.779464 0.257175 H -0.169917 2.201910 1.696809 H -2.285107 1.564020 2.763482 H -2.509932 3.184252 2.118096 H -3.478792 2.190805 0.002963 H -4.465114 1.813267 1.418916 H -4.330388 -1.201990 -0.841448 H -3.621169 0.286149 -1.533614 H -5.122127 0.355694 -0.587690 H -3.828019 -1.789821 1.595663 H -3.523177 -0.465206 2.749396 H -5.050309 -0.528403 1.842066 H -1.325439 -0.219887 1.473571 H -1.550748 -2.382137 0.753322 H -2.536569 -2.025876 -0.649650 H -0.605511 -1.457534 -1.999221 H -0.158292 -2.903779 -1.103903 H 0.876013 -1.447374 0.676518 H 1.989803 -1.124159 -2.153747 H 2.261958 -2.470098 -1.057721 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.605200 -0.310647 -2.704138 1 C 6.0000 0 12.011 8.478482 -1.654384 -2.699618 2 C 6.0000 0 12.011 6.248478 -1.240433 -0.932321 3 C 6.0000 0 12.011 6.933228 -2.340783 1.671094 4 C 6.0000 0 12.011 5.628842 1.596423 -0.715131 5 C 6.0000 0 12.011 3.169300 2.139504 0.705312 6 C 6.0000 0 12.011 0.894544 0.796349 -0.518334 7 C 6.0000 0 12.011 0.346698 1.985309 -3.177459 8 C 6.0000 0 12.011 -1.598502 1.322984 0.723412 9 C 6.0000 0 12.011 -1.977653 3.812609 1.997419 10 C 6.0000 0 12.011 -4.446316 4.042052 3.446682 11 C 6.0000 0 12.011 -6.590180 3.076548 1.799291 12 C 6.0000 0 12.011 -6.364565 0.239656 1.214091 13 C 6.0000 0 12.011 -7.827155 -0.258015 -1.247671 14 C 6.0000 0 12.011 -7.500844 -1.348738 3.352308 15 C 6.0000 0 12.011 -3.552789 -0.531623 0.813790 16 C 6.0000 0 12.011 -3.103890 -3.217871 -0.202917 17 C 6.0000 0 12.011 -0.769369 -3.477335 -1.862631 18 C 6.0000 0 12.011 1.450806 -2.070124 -0.693194 19 C 6.0000 0 12.011 3.939912 -2.612732 -2.051012 20 H 1.0000 0 1.008 10.907237 1.280821 -1.420459 21 H 1.0000 0 1.008 12.144377 -0.760076 -4.000273 22 H 1.0000 0 1.008 8.302032 -3.238683 -4.023038 23 H 1.0000 0 1.008 7.439328 -4.348589 1.497516 24 H 1.0000 0 1.008 5.380563 -2.193917 3.047536 25 H 1.0000 0 1.008 8.579612 -1.344528 2.452047 26 H 1.0000 0 1.008 7.179018 2.583718 0.254909 27 H 1.0000 0 1.008 5.532449 2.416824 -2.626436 28 H 1.0000 0 1.008 2.865460 4.194596 0.740981 29 H 1.0000 0 1.008 3.341410 1.512016 2.685722 30 H 1.0000 0 1.008 0.598411 4.044428 -3.119086 31 H 1.0000 0 1.008 -1.562046 1.576038 -3.887145 32 H 1.0000 0 1.008 1.698272 1.208534 -4.544875 33 H 1.0000 0 1.008 -1.853088 5.252425 0.485990 34 H 1.0000 0 1.008 -0.321097 4.161007 3.206504 35 H 1.0000 0 1.008 -4.318227 2.955570 5.222224 36 H 1.0000 0 1.008 -4.743085 6.017364 4.002621 37 H 1.0000 0 1.008 -6.573964 4.140022 0.005599 38 H 1.0000 0 1.008 -8.437843 3.426578 2.681362 39 H 1.0000 0 1.008 -8.183248 -2.271432 -1.590107 40 H 1.0000 0 1.008 -6.843018 0.540742 -2.898111 41 H 1.0000 0 1.008 -9.679418 0.672164 -1.110573 42 H 1.0000 0 1.008 -7.233908 -3.382271 3.015367 43 H 1.0000 0 1.008 -6.657840 -0.879112 5.195606 44 H 1.0000 0 1.008 -9.543702 -0.998538 3.481001 45 H 1.0000 0 1.008 -2.504716 -0.415526 2.784646 46 H 1.0000 0 1.008 -2.930489 -4.501586 1.423573 47 H 1.0000 0 1.008 -4.793421 -3.828350 -1.227660 48 H 1.0000 0 1.008 -1.144250 -2.754340 -3.777980 49 H 1.0000 0 1.008 -0.299129 -5.487347 -2.086074 50 H 1.0000 0 1.008 1.655425 -2.735141 1.278434 51 H 1.0000 0 1.008 3.760182 -2.124354 -4.069992 52 H 1.0000 0 1.008 4.274481 -4.667808 -1.998802 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331233556016 0.00000000 0.00000000 C 2 1 0 1.521567193580 125.44039314 0.00000000 C 3 2 1 1.538934772442 108.24893844 283.21798723 C 3 2 1 1.540884911033 110.55710141 44.51347239 C 5 3 2 1.530223084048 113.61596432 171.25870912 C 6 5 3 1.540613422218 111.80625135 303.00369515 C 7 6 5 1.568429019669 109.65992200 292.39618634 C 7 6 5 1.499968672164 114.66873427 182.13516495 C 9 7 6 1.493468635038 118.67298709 29.78088723 C 10 9 7 1.519697374451 114.44190901 186.60153252 C 11 10 9 1.519231657574 108.99419318 313.27136915 C 12 11 10 1.537468902873 112.70356586 64.75427591 C 13 12 11 1.537997296100 107.38087862 204.02673618 C 13 12 11 1.532431090659 110.87801546 84.42304878 C 9 7 6 1.426520031397 121.63350542 212.73361706 C 16 9 7 1.538361988151 120.80030420 4.31192251 C 17 16 9 1.521967312519 114.23755569 344.82544627 C 18 17 16 1.522431095266 110.34638718 43.73897436 C 19 18 17 1.527640494853 112.47384324 170.83552476 H 1 2 3 1.093724507565 122.25705166 358.49225259 H 1 2 3 1.091057634849 121.05077703 178.25063707 H 2 1 3 1.096377770314 118.63972608 182.07798549 H 4 3 2 1.099562302150 110.37568361 303.26928880 H 4 3 2 1.100756068042 112.94842703 182.54309924 H 4 3 2 1.098981536781 109.98598094 61.80613760 H 5 3 2 1.099718481194 109.81148736 292.86139170 H 5 3 2 1.101836963500 108.98063012 48.57883289 H 6 5 3 1.099491196375 108.57668967 180.90743371 H 6 5 3 1.103101039539 109.87157019 64.11823600 H 8 7 6 1.098184478676 110.50996447 320.66889617 H 8 7 6 1.099168909757 113.41247409 198.64314629 H 8 7 6 1.097319540440 108.71592854 79.19232761 H 10 9 7 1.106601435307 105.84902104 63.83819541 H 10 9 7 1.100821690079 107.64577750 312.05944171 H 11 10 9 1.103610522584 109.58616902 74.98536468 H 11 10 9 1.097197004000 109.54004969 190.96623809 H 12 11 10 1.103505092796 108.43657542 304.10333686 H 12 11 10 1.099164997284 111.34025493 187.09047815 H 14 13 12 1.097058524043 113.11920130 194.18573640 H 14 13 12 1.101208705939 111.59600944 71.04285992 H 14 13 12 1.099225399922 108.43019439 312.71868561 H 15 13 12 1.099879252652 111.50324142 183.89117961 H 15 13 12 1.101013011102 111.79967574 305.17181630 H 15 13 12 1.098915279027 109.83141361 64.78513203 H 16 9 7 1.182827434186 69.75122558 101.92348413 H 17 16 9 1.100314977761 108.04629193 106.49504629 H 17 16 9 1.094424873529 108.65679463 220.92507990 H 18 17 16 1.101377913341 110.70266592 281.63879007 H 18 17 16 1.098753708937 109.46686780 164.96979820 H 19 18 17 1.106402521574 107.65352850 52.69460972 H 20 19 18 1.103318361703 109.70085628 56.95179735 H 20 19 18 1.102163376638 108.19028292 302.20017614 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515666841156 0.00000000 0.00000000 C 2 1 0 2.875345290226 125.44039314 0.00000000 C 3 2 1 2.908165257883 108.24893844 283.21798723 C 3 2 1 2.911850485743 110.55710141 44.51347239 C 5 3 2 2.891702552656 113.61596432 171.25870912 C 6 5 3 2.911337446235 111.80625135 303.00369515 C 7 6 5 2.963901307669 109.65992200 292.39618634 C 7 6 5 2.834529999851 114.66873427 182.13516495 C 9 7 6 2.822246709823 118.67298709 29.78088723 C 10 9 7 2.871811844152 114.44190901 186.60153252 C 11 10 9 2.870931766797 108.99419318 313.27136915 C 12 11 10 2.905395165850 112.70356586 64.75427591 C 13 12 11 2.906393684341 107.38087862 204.02673618 C 13 12 11 2.895875080452 110.87801546 84.42304878 C 9 7 6 2.695732183893 121.63350542 212.73361706 C 16 9 7 2.907082852441 120.80030420 4.31192251 C 17 16 9 2.876101405440 114.23755569 344.82544627 C 18 17 16 2.876977827819 110.34638718 43.73897436 C 19 18 17 2.886822166361 112.47384324 170.83552476 H 1 2 3 2.066839785255 122.25705166 358.49225259 H 1 2 3 2.061800126189 121.05077703 178.25063707 H 2 1 3 2.071853725213 118.63972608 182.07798549 H 4 3 2 2.077871618248 110.37568361 303.26928880 H 4 3 2 2.080127508852 112.94842703 182.54309924 H 4 3 2 2.076774130753 109.98598094 61.80613760 H 5 3 2 2.078166753868 109.81148736 292.86139170 H 5 3 2 2.082170105247 108.98063012 48.57883289 H 6 5 3 2.077737247807 108.57668967 180.90743371 H 6 5 3 2.084558862773 109.87157019 64.11823600 H 8 7 6 2.075267909221 110.50996447 320.66889617 H 8 7 6 2.077128214362 113.41247409 198.64314629 H 8 7 6 2.073633412832 108.71592854 79.19232761 H 10 9 7 2.091173652134 105.84902104 63.83819541 H 10 9 7 2.080251516530 107.64577750 312.05944171 H 11 10 9 2.085521646198 109.58616902 74.98536468 H 11 10 9 2.073401852520 109.54004969 190.96623809 H 12 11 10 2.085322412771 108.43657542 304.10333686 H 12 11 10 2.077120820858 111.34025493 187.09047815 H 14 13 12 2.073140163326 113.11920130 194.18573640 H 14 13 12 2.080982870514 111.59600944 71.04285992 H 14 13 12 2.077234965302 108.43019439 312.71868561 H 15 13 12 2.078470567894 111.50324142 183.89117961 H 15 13 12 2.080613060867 111.79967574 305.17181630 H 15 13 12 2.076648921742 109.83141361 64.78513203 H 16 9 7 2.235219914300 69.75122558 101.92348413 H 17 16 9 2.079293969019 108.04629193 106.49504629 H 17 16 9 2.068163285120 108.65679463 220.92507990 H 18 17 16 2.081302626164 110.70266592 281.63879007 H 18 17 16 2.076343598521 109.46686780 164.96979820 H 19 18 17 2.090797759655 107.65352850 52.69460972 H 20 19 18 2.084969542146 109.70085628 56.95179735 H 20 19 18 2.082786936684 108.19028292 302.20017614 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19169 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43570 la=0 lb=0: 6653 shell pairs la=1 lb=0: 7338 shell pairs la=1 lb=1: 2039 shell pairs la=2 lb=0: 1947 shell pairs la=2 lb=1: 1048 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1736.627946978853 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.732e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554502 Total number of batches ... 8689 Average number of points per batch ... 63 Average number of grid points per atom ... 10462 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57776 Total number of batches ... 483 Average number of points per batch ... 119 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124952 Total number of batches ... 1005 Average number of points per batch ... 124 Average number of grid points per atom ... 2358 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243077 Total number of batches ... 1927 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7684250867105220 0.00e+00 6.49e-05 3.46e-03 1.40e-02 0.700 5.7 2 -780.7688964744179430 -4.71e-04 5.95e-05 3.37e-03 1.16e-02 0.700 2.1 ***Turning on AO-DIIS*** 3 -780.7692942796475108 -3.98e-04 5.43e-05 3.28e-03 9.21e-03 0.700 2.1 4 -780.7696098474170867 -3.16e-04 1.46e-04 8.98e-03 6.95e-03 0.000 2.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7705142131312641 -9.04e-04 1.59e-05 7.69e-04 8.11e-04 2.3 *** Restarting incremental Fock matrix formation *** 6 -780.7705221309838635 -7.92e-06 9.74e-06 3.72e-04 1.52e-04 5.6 7 -780.7705241475473485 -2.02e-06 5.74e-06 2.07e-04 4.99e-05 3.1 8 -780.7705243676487044 -2.20e-07 2.13e-06 6.43e-05 1.71e-05 3.0 9 -780.7705244047633641 -3.71e-08 7.88e-07 3.36e-05 1.29e-05 2.6 10 -780.7705244174571817 -1.27e-08 2.77e-07 9.87e-06 3.73e-06 2.3 11 -780.7705244041935657 1.33e-08 1.40e-07 5.27e-06 3.24e-06 1.9 12 -780.7705244179378496 -1.37e-08 4.14e-08 1.42e-06 2.28e-07 1.7 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 12 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.682 sec) Old exchange energy : -62.126586265 Eh New exchange energy : -62.126532844 Eh Exchange energy change after final integration : 0.000053421 Eh Total energy after final integration : -780.770470997 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77047099674940 Eh -21245.84463 eV Components: Nuclear Repulsion : 1736.62794697885329 Eh 47256.04889 eV Electronic Energy : -2517.39847139679114 Eh -68501.89498 eV One Electron Energy: -4482.27847875919088 Eh -121968.99819 eV Two Electron Energy: 1964.88000736239951 Eh 53467.10322 eV Virial components: Potential Energy : -1551.99184499322473 Eh -42231.84513 eV Kinetic Energy : 771.22137399647534 Eh 20986.00049 eV Virial Ratio : 2.01238178468886 DFT components: N(Alpha) : 76.000036524148 electrons N(Beta) : 76.000036524148 electrons N(Total) : 152.000073048296 electrons E(XC) : -58.016048224385 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.3744e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4205e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.1435e-08 Tolerance : 5.0000e-09 Last DIIS Error ... 8.1119e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.2804e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.8532e-07 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 42 sec Finished LeanSCF after 43.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 99.8 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1595, -0.0021, -0.0435) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.770470996749 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.1 sec) XC gradient ... done ( 5.2 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000311819 -0.000670982 0.000614457 2 C : -0.000145578 0.000277779 -0.000607018 3 C : 0.000034568 -0.000578592 0.000507325 4 C : 0.000210811 0.000485309 0.000148723 5 C : -0.000282454 0.000066270 -0.000547269 6 C : 0.000247553 0.000261344 0.000109268 7 C : -0.000458563 -0.001333465 0.003184015 8 C : -0.001620315 0.000830833 -0.000435209 9 C : -0.002850444 -0.002193732 0.000748434 10 C : -0.000881275 -0.003398337 0.001166817 11 C : 0.000105374 0.000441796 -0.000101365 12 C : 0.000060653 -0.001222836 -0.000908269 13 C : -0.001513428 -0.000065604 -0.001880402 14 C : -0.000429777 0.000517377 0.001183673 15 C : -0.000342272 0.000910937 -0.000768964 16 C : 0.006224367 0.004227500 0.006956645 17 C : -0.000526414 -0.002803144 0.000061361 18 C : -0.001048647 -0.000197168 0.000060158 19 C : 0.000125583 0.000147421 0.000218329 20 C : 0.000064622 -0.000062509 0.000323187 21 H : -0.000008037 0.000019595 0.000118999 22 H : -0.000008342 -0.000001274 -0.000017900 23 H : -0.000307846 0.000487311 -0.000601570 24 H : -0.000022493 0.000011821 -0.000009670 25 H : -0.000028604 0.000030714 0.000014410 26 H : 0.000036174 0.000004595 -0.000028801 27 H : 0.000022166 -0.000003377 -0.000017104 28 H : 0.000043605 0.000078833 0.000034792 29 H : -0.000073481 0.000012102 0.000051680 30 H : 0.000094863 -0.000154530 -0.000156474 31 H : 0.000098103 0.000015849 -0.000007390 32 H : 0.000065682 0.000266588 -0.000054289 33 H : 0.000084794 -0.000335246 0.000323123 34 H : 0.000043753 0.000253571 -0.000423673 35 H : 0.000571697 -0.000365539 -0.000025568 36 H : 0.000734992 0.000389109 0.000142988 37 H : 0.000030624 -0.000065137 0.000327868 38 H : 0.000040940 -0.000385807 -0.000372357 39 H : 0.000099290 0.000018999 0.000202896 40 H : 0.000090232 -0.000042654 -0.000168923 41 H : 0.000119199 0.000092474 0.000159414 42 H : -0.000181381 -0.000308395 -0.000323759 43 H : 0.000155152 -0.000095474 -0.000067285 44 H : -0.000037727 0.000013422 0.000099010 45 H : -0.000097728 -0.000172976 0.000187921 46 H : -0.000014680 0.004881166 -0.007820166 47 H : 0.000875562 -0.000307800 -0.000893565 48 H : 0.000383618 -0.000145852 -0.000430101 49 H : -0.000296321 0.000092221 0.000058805 50 H : 0.000201934 0.000114357 -0.000279299 51 H : -0.000002624 0.000196500 -0.000043683 52 H : 0.000062925 -0.000259737 -0.000037027 53 H : -0.000062225 0.000024376 0.000022802 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000999262 -0.0005706526 0.0003365251 Norm of the Cartesian gradient ... 0.0162061935 RMS gradient ... 0.0012852347 MAX gradient ... 0.0078201656 ------- TIMINGS ------- Total SCF gradient time .... 23.155 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.151 sec ( 0.7%) RI-J Coulomb gradient .... 0.686 sec ( 3.0%) COSX gradient .... 17.102 sec ( 73.9%) XC gradient .... 5.214 sec ( 22.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.0 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Dipole integrals ... NO 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... YES ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1595, -0.0021, -0.0435) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Geometrical perturbation right hand sides ----------------------- GEOMETRIC PERTURBATIONS (53 nuclei) ----------------------- MaxCore ... 3000 MB Number of batches ... 1 BATCH 0: Atoms 0 - 52 (159 perturbations) => H(core) and overlap derivative integrals ... done ( 0.4 sec) => Making and storing internal U-coefficients ... done ( 0.0 sec) => RI-J derivative integrals ... done ( 7.6 sec) => RI-J response operators ... done ( 1.7 sec) => Chain of spheres derivative integrals ... done ( 60.3 sec) => Chain of spheres response operator ... done ( 112.6 sec) => XC derivative integrals ... done ( 140.9 sec) => XC response operators ... done ( 78.6 sec) => Completing and storing right hand sides ... done ( 0.0 sec) => Total time for right hand sides = 403.9 sec geometrical perturbations done (403.9 sec) Property integrals calculated in 403.9 sec Maximum memory used throughout the entire PROPINT-calculation: 1363.4 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... 0.159492 -0.002062 -0.043493 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... YES ( 159 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 159 Total number of imaginary perturbations ... 0 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 Using XC Grid ... (5_tsopt.grid_cpscf.tmp) Recalculating density on grid ... (5_tsopt.grho_cpscf0.tmp) done Calculating the xc-kernel ... (5_tsopt.fxc_cpscf0.tmp) done ********************** * REAL PERTURBATIONS * ********************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 445 Dimension of the CPSCF-problem ... 28044 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 159 Perturbation type ... REAL ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 1.3484e-01 ( 47.2 sec 0/159 done) ITERATION 1: ||err||_max = 2.7492e-02 ( 50.7 sec 0/159 done) ITERATION 2: ||err||_max = 1.1639e-02 ( 51.9 sec 0/159 done) ITERATION 3: ||err||_max = 3.6270e-03 ( 51.9 sec 0/159 done) ITERATION 4: ||err||_max = 1.1374e-03 ( 51.6 sec 23/159 done) ITERATION 5: ||err||_max = 4.3825e-04 ( 44.6 sec 86/159 done) ITERATION 6: ||err||_max = 1.3263e-04 ( 25.4 sec 155/159 done) ITERATION 7: ||err||_max = 4.6074e-05 ( 2.8 sec 159/159 done) CP-SCF equations solved in 326.3 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1474.5 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.159492 -0.002062 -0.043493 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 ... YES IR spectrum ... YES VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO ----------- SCF HESSIAN ----------- Occupied/Occupied contributions to the Hessian: => Occupied/Occupied contributions ... done ( 0.0 sec) Perturbed density contributions to the Hessian: => Perturbed density contributions ... done ( 0.1 sec) Explicit contributions to the Hessian: => Nuclear repulsion Hessian ... done ( 0.0 sec) => HCore and overlap Hessian ... done ( 15.7 sec) => RI-J Hessian ... done ( 7.8 sec) => COSX Hessian ... done (206.6 sec) => XC-Hessian ... done ( 67.9 sec) => Explicit contributions done Dipole derivatives ... done ( 0.1 sec) Mass weighting the Hessian ... done Calculating normal modes ... done Scaling frequencies ... done ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -172.66 cm**-1 ***imaginary mode*** 7: -76.34 cm**-1 ***imaginary mode*** 8: 47.08 cm**-1 9: 64.84 cm**-1 10: 77.32 cm**-1 11: 131.09 cm**-1 12: 139.06 cm**-1 13: 179.87 cm**-1 14: 208.49 cm**-1 15: 221.46 cm**-1 16: 231.32 cm**-1 17: 235.58 cm**-1 18: 240.92 cm**-1 19: 255.87 cm**-1 20: 259.91 cm**-1 21: 274.32 cm**-1 22: 277.50 cm**-1 23: 299.10 cm**-1 24: 309.04 cm**-1 25: 317.79 cm**-1 26: 338.98 cm**-1 27: 358.58 cm**-1 28: 376.13 cm**-1 29: 385.00 cm**-1 30: 400.35 cm**-1 31: 411.80 cm**-1 32: 433.48 cm**-1 33: 461.83 cm**-1 34: 465.32 cm**-1 35: 482.34 cm**-1 36: 503.69 cm**-1 37: 520.65 cm**-1 38: 529.98 cm**-1 39: 573.27 cm**-1 40: 579.86 cm**-1 41: 634.86 cm**-1 42: 645.39 cm**-1 43: 684.96 cm**-1 44: 734.30 cm**-1 45: 746.35 cm**-1 46: 755.61 cm**-1 47: 821.63 cm**-1 48: 830.37 cm**-1 49: 833.75 cm**-1 50: 861.18 cm**-1 51: 890.22 cm**-1 52: 904.29 cm**-1 53: 916.36 cm**-1 54: 917.90 cm**-1 55: 943.47 cm**-1 56: 950.50 cm**-1 57: 952.78 cm**-1 58: 973.16 cm**-1 59: 976.97 cm**-1 60: 981.72 cm**-1 61: 988.14 cm**-1 62: 997.37 cm**-1 63: 1002.41 cm**-1 64: 1019.85 cm**-1 65: 1025.52 cm**-1 66: 1030.35 cm**-1 67: 1032.65 cm**-1 68: 1046.69 cm**-1 69: 1056.19 cm**-1 70: 1070.23 cm**-1 71: 1082.70 cm**-1 72: 1088.45 cm**-1 73: 1115.01 cm**-1 74: 1133.60 cm**-1 75: 1137.13 cm**-1 76: 1150.24 cm**-1 77: 1168.23 cm**-1 78: 1177.97 cm**-1 79: 1187.10 cm**-1 80: 1192.63 cm**-1 81: 1211.63 cm**-1 82: 1220.45 cm**-1 83: 1238.46 cm**-1 84: 1241.42 cm**-1 85: 1251.89 cm**-1 86: 1253.32 cm**-1 87: 1277.71 cm**-1 88: 1279.90 cm**-1 89: 1300.12 cm**-1 90: 1302.81 cm**-1 91: 1311.66 cm**-1 92: 1319.27 cm**-1 93: 1329.18 cm**-1 94: 1355.46 cm**-1 95: 1361.93 cm**-1 96: 1366.77 cm**-1 97: 1370.47 cm**-1 98: 1373.96 cm**-1 99: 1382.31 cm**-1 100: 1382.81 cm**-1 101: 1389.00 cm**-1 102: 1392.63 cm**-1 103: 1395.61 cm**-1 104: 1402.79 cm**-1 105: 1412.44 cm**-1 106: 1415.37 cm**-1 107: 1424.09 cm**-1 108: 1429.72 cm**-1 109: 1446.51 cm**-1 110: 1448.84 cm**-1 111: 1451.33 cm**-1 112: 1454.34 cm**-1 113: 1459.86 cm**-1 114: 1464.48 cm**-1 115: 1467.39 cm**-1 116: 1471.19 cm**-1 117: 1472.70 cm**-1 118: 1476.66 cm**-1 119: 1477.34 cm**-1 120: 1479.31 cm**-1 121: 1481.37 cm**-1 122: 1486.68 cm**-1 123: 1493.10 cm**-1 124: 1517.09 cm**-1 125: 1751.38 cm**-1 126: 2530.45 cm**-1 127: 3027.87 cm**-1 128: 3047.76 cm**-1 129: 3055.69 cm**-1 130: 3057.05 cm**-1 131: 3058.26 cm**-1 132: 3058.53 cm**-1 133: 3062.76 cm**-1 134: 3064.13 cm**-1 135: 3068.85 cm**-1 136: 3073.63 cm**-1 137: 3077.36 cm**-1 138: 3084.64 cm**-1 139: 3093.98 cm**-1 140: 3108.11 cm**-1 141: 3117.27 cm**-1 142: 3130.64 cm**-1 143: 3134.73 cm**-1 144: 3136.43 cm**-1 145: 3141.28 cm**-1 146: 3148.54 cm**-1 147: 3149.76 cm**-1 148: 3153.23 cm**-1 149: 3154.82 cm**-1 150: 3161.73 cm**-1 151: 3162.78 cm**-1 152: 3164.15 cm**-1 153: 3168.09 cm**-1 154: 3172.37 cm**-1 155: 3173.23 cm**-1 156: 3186.30 cm**-1 157: 3193.04 cm**-1 158: 3271.14 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 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-0.000353 155 -0.014403 0.008357 -0.000075 -0.017496 0.009074 0.001535 156 -0.001089 0.000587 -0.000010 -0.000401 0.000933 0.000258 157 -0.006018 -0.011010 0.000057 0.005008 0.001918 -0.000850 158 0.000456 -0.001224 0.000018 -0.000004 -0.000246 -0.000036 156 157 158 0 0.000216 0.000002 -0.045037 1 0.000174 0.000009 0.050779 2 0.000045 0.000004 0.072384 3 -0.000073 -0.000002 0.001962 4 -0.000205 -0.000012 0.005992 5 -0.000162 -0.000014 0.004285 6 0.000009 0.000005 0.000426 7 -0.000034 -0.000002 0.000118 8 0.000063 0.000009 -0.000229 9 0.000165 0.000130 0.000001 10 0.000102 -0.000021 0.000040 11 -0.000035 -0.000063 0.000025 12 0.000997 0.000023 0.000859 13 -0.000735 0.000000 0.000412 14 0.003665 0.000039 0.000803 15 0.000032 0.000008 0.000003 16 0.000463 0.000007 -0.000066 17 0.000006 -0.000010 -0.000001 18 -0.000251 -0.000009 -0.000024 19 0.000234 -0.000056 0.000004 20 0.000007 0.000092 0.000013 21 -0.049478 -0.001005 0.000032 22 0.066733 0.000490 0.000001 23 0.042100 0.000417 -0.000008 24 -0.000315 0.000098 0.000001 25 0.000115 0.000424 -0.000005 26 0.000168 -0.000067 -0.000012 27 -0.000160 -0.000100 -0.000000 28 0.000033 -0.000021 0.000002 29 -0.000274 -0.000152 -0.000002 30 -0.000003 0.000074 0.000001 31 0.000118 -0.000122 -0.000001 32 -0.000053 0.000163 -0.000001 33 0.000047 -0.000788 0.000002 34 0.000043 0.000073 -0.000001 35 -0.000103 0.000794 0.000000 36 -0.000026 -0.000104 0.000001 37 0.000039 -0.000630 -0.000002 38 0.000058 0.000134 -0.000000 39 -0.000008 -0.001079 0.000000 40 0.000966 -0.036888 0.000003 41 -0.000053 0.001573 0.000002 42 -0.000125 -0.000567 0.000002 43 0.000134 0.001270 0.000001 44 0.000046 0.000240 0.000002 45 0.000091 0.000114 0.000000 46 0.000108 -0.000050 0.000002 47 -0.000168 -0.000179 0.000009 48 0.000562 -0.061130 0.000003 49 0.000164 -0.009294 0.000001 50 0.000387 -0.051680 0.000001 51 -0.000428 -0.000617 0.000002 52 0.000999 0.002578 0.000004 53 -0.001385 -0.003958 0.000007 54 0.000068 0.000457 -0.000005 55 -0.000109 0.000265 -0.000005 56 0.000416 -0.000337 0.000010 57 0.000347 0.000029 -0.000001 58 -0.001254 0.000008 0.000006 59 0.002838 0.000013 0.000016 60 -0.000377 -0.000011 -0.086717 61 -0.002362 -0.000099 -0.447149 62 -0.001937 -0.000083 -0.358154 63 -0.001577 -0.000013 0.602627 64 0.000483 0.000000 -0.174028 65 0.001380 0.000010 -0.505390 66 0.000344 0.000012 -0.007537 67 0.002209 0.000128 -0.055737 68 0.001714 0.000109 -0.045870 69 0.000059 -0.000095 -0.000062 70 -0.000081 0.000465 -0.000697 71 -0.000061 0.000039 0.000069 72 -0.000819 -0.001031 0.000552 73 0.000090 0.000107 0.000050 74 0.000786 0.000887 -0.000813 75 -0.001499 -0.000471 0.000481 76 -0.000901 -0.000309 0.000417 77 -0.000682 -0.000212 -0.000463 78 -0.011957 -0.000251 -0.011062 79 -0.007495 -0.000142 -0.006580 80 -0.007392 -0.000149 -0.006703 81 -0.003370 -0.000032 0.000329 82 0.015421 0.000161 0.001585 83 -0.038383 -0.000368 -0.003033 84 -0.000270 -0.000011 0.000065 85 -0.006747 -0.000111 0.000102 86 -0.000822 -0.000007 -0.000067 87 0.000704 0.000027 -0.000036 88 -0.001290 -0.000050 0.000045 89 0.002278 0.000130 -0.000156 90 -0.073117 -0.000355 0.000027 91 -0.525122 -0.002650 -0.000096 92 -0.018521 0.000092 -0.000005 93 0.125905 0.005144 -0.000244 94 0.039497 0.001168 -0.000056 95 0.054134 0.001887 -0.000096 96 0.546242 0.006792 -0.000184 97 -0.311458 -0.004162 0.000148 98 -0.538214 -0.006683 0.000211 99 0.000404 0.000073 0.000009 100 -0.003808 0.000800 -0.000032 101 0.001651 -0.000254 0.000035 102 0.001506 0.000778 0.000015 103 0.000195 -0.000077 -0.000008 104 0.000786 0.000466 -0.000021 105 -0.000062 -0.000390 -0.000003 106 -0.000694 0.001096 -0.000005 107 0.001225 -0.002099 0.000008 108 0.000140 -0.000165 -0.000004 109 -0.001066 0.000479 0.000010 110 -0.000329 0.000055 0.000004 111 0.000068 0.000125 0.000003 112 -0.000557 0.003871 -0.000002 113 0.000845 -0.004713 0.000002 114 -0.000561 0.009486 -0.000036 115 0.000021 -0.001759 0.000003 116 0.000280 -0.004553 0.000015 117 -0.001431 0.050183 -0.000005 118 -0.009255 0.363847 -0.000036 119 -0.001470 0.057826 -0.000005 120 -0.001512 0.054763 0.000001 121 -0.000964 0.037543 -0.000001 122 0.002353 -0.087891 0.000006 123 0.003567 -0.110318 -0.000004 124 -0.001575 0.050238 0.000000 125 -0.000263 0.010431 -0.000001 126 0.000139 0.002360 0.000006 127 -0.001435 -0.013022 -0.000017 128 -0.000204 -0.003865 -0.000003 129 -0.000138 -0.000473 -0.000005 130 -0.000022 0.000589 -0.000005 131 -0.000222 -0.000611 -0.000020 132 0.001444 0.005834 -0.000026 133 -0.000229 -0.001051 0.000003 134 -0.000069 -0.000610 0.000006 135 0.001447 0.000179 -0.000033 136 0.000775 0.001416 -0.000024 137 0.000969 0.003658 -0.000030 138 -0.000034 0.014657 0.000005 139 0.000640 -0.151800 0.000004 140 -0.000844 0.186874 -0.000010 141 -0.007005 0.720084 -0.000029 142 -0.002434 0.244971 -0.000013 143 -0.004253 0.432597 -0.000019 144 0.002605 0.007606 -0.000025 145 -0.008177 -0.015931 0.000037 146 0.017352 0.044501 -0.000066 147 0.001500 0.002405 0.000007 148 -0.006044 -0.014451 -0.000099 149 -0.000747 -0.000572 -0.000007 150 -0.000097 0.001469 0.000019 151 -0.000827 -0.000963 0.000073 152 -0.000568 0.004157 -0.000240 153 -0.005374 -0.000342 -0.000266 154 0.014090 0.000024 0.000113 155 -0.038296 0.000282 -0.000372 156 -0.000955 0.000075 -0.000127 157 0.007818 -0.000196 -0.000585 158 0.000752 -0.000022 0.000032 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 8: 47.08 0.000040 0.20 0.000267 ( 0.011995 0.003759 -0.010447) 9: 64.84 0.001131 5.72 0.005445 (-0.061456 -0.036473 0.018378) 10: 77.32 0.000075 0.38 0.000302 (-0.002885 0.017127 -0.000764) 11: 131.09 0.000206 1.04 0.000489 (-0.010196 -0.019241 0.003897) 12: 139.06 0.003571 18.05 0.008015 ( 0.062438 0.054051 -0.034566) 13: 179.87 0.006826 34.49 0.011842 (-0.079346 -0.069688 0.026265) 14: 208.49 0.000543 2.74 0.000813 ( 0.022532 0.015815 -0.007414) 15: 221.46 0.000093 0.47 0.000132 (-0.007655 -0.007864 -0.003363) 16: 231.32 0.000231 1.17 0.000312 ( 0.016098 0.007178 0.001060) 17: 235.58 0.001134 5.73 0.001502 ( 0.034285 0.015018 -0.010038) 18: 240.92 0.001692 8.55 0.002192 (-0.032942 -0.032957 0.004569) 19: 255.87 0.000366 1.85 0.000446 (-0.019005 -0.007795 0.004893) 20: 259.91 0.001597 8.07 0.001917 ( 0.034047 0.026830 -0.006179) 21: 274.32 0.000046 0.23 0.000052 (-0.006444 -0.001762 0.002685) 22: 277.50 0.000224 1.13 0.000252 ( 0.001535 0.000754 0.015787) 23: 299.10 0.000309 1.56 0.000322 (-0.015712 -0.007897 0.003558) 24: 309.04 0.001587 8.02 0.001603 (-0.029553 -0.026939 0.001968) 25: 317.79 0.000654 3.31 0.000643 (-0.020832 -0.014425 0.000676) 26: 338.98 0.001250 6.32 0.001151 (-0.019762 -0.026876 0.006172) 27: 358.58 0.000904 4.57 0.000787 ( 0.016940 0.022286 -0.001837) 28: 376.13 0.000014 0.07 0.000011 (-0.000992 0.003219 -0.000358) 29: 385.00 0.000102 0.52 0.000083 ( 0.008483 0.003325 -0.000123) 30: 400.35 0.000979 4.95 0.000763 (-0.022705 -0.015488 0.002782) 31: 411.80 0.000043 0.22 0.000033 (-0.005170 -0.002018 -0.001341) 32: 433.48 0.000267 1.35 0.000192 (-0.011338 -0.007957 0.000369) 33: 461.83 0.000055 0.28 0.000037 ( 0.000405 -0.004813 0.003700) 34: 465.32 0.000134 0.68 0.000090 ( 0.006737 0.005350 0.004007) 35: 482.34 0.000543 2.74 0.000351 (-0.013079 -0.012345 0.005250) 36: 503.69 0.001032 5.22 0.000639 ( 0.018680 0.016951 -0.001789) 37: 520.65 0.000696 3.52 0.000417 ( 0.018788 0.004199 -0.006810) 38: 529.98 0.001505 7.61 0.000886 ( 0.029158 -0.003459 -0.004901) 39: 573.27 0.001376 6.95 0.000749 ( 0.022322 0.010687 -0.011679) 40: 579.86 0.000226 1.14 0.000122 (-0.007305 -0.008159 0.001311) 41: 634.86 0.001538 7.77 0.000756 ( 0.015975 0.021584 -0.005929) 42: 645.39 0.000500 2.53 0.000242 ( 0.015053 0.003642 0.001402) 43: 684.96 0.002339 11.82 0.001065 (-0.011162 0.020869 -0.022480) 44: 734.30 0.003759 19.00 0.001598 ( 0.034472 0.020075 0.002486) 45: 746.35 0.000901 4.56 0.000377 ( 0.001350 -0.017166 0.008967) 46: 755.61 0.001511 7.64 0.000624 ( 0.019318 0.014859 -0.005495) 47: 821.63 0.000823 4.16 0.000313 ( 0.017595 -0.001454 0.000932) 48: 830.37 0.000201 1.01 0.000075 ( 0.002431 0.004397 -0.007087) 49: 833.75 0.000038 0.19 0.000014 ( 0.001294 0.000705 0.003468) 50: 861.18 0.000363 1.84 0.000132 ( 0.009382 0.004738 0.004598) 51: 890.22 0.007374 37.27 0.002585 (-0.048003 0.006287 0.015528) 52: 904.29 0.000135 0.68 0.000047 (-0.005364 0.001482 0.003943) 53: 916.36 0.000053 0.27 0.000018 (-0.001410 0.003968 0.000407) 54: 917.90 0.001851 9.35 0.000629 (-0.016905 0.003540 0.018191) 55: 943.47 0.001521 7.69 0.000503 ( 0.018996 -0.009673 -0.006985) 56: 950.50 0.001040 5.26 0.000341 ( 0.012982 -0.004177 -0.012467) 57: 952.78 0.000523 2.64 0.000171 ( 0.011967 -0.004443 -0.002909) 58: 973.16 0.004421 22.34 0.001418 ( 0.030160 -0.010024 -0.020190) 59: 976.97 0.008208 41.48 0.002622 ( 0.025818 -0.032967 0.029466) 60: 981.72 0.000041 0.21 0.000013 (-0.002858 0.000139 -0.002219) 61: 988.14 0.000667 3.37 0.000211 (-0.000159 0.007726 0.012287) 62: 997.37 0.002710 13.69 0.000848 (-0.025245 -0.011545 0.008783) 63: 1002.41 0.001300 6.57 0.000405 (-0.016992 -0.009895 0.004235) 64: 1019.85 0.000583 2.94 0.000178 (-0.007035 -0.011300 -0.001033) 65: 1025.52 0.000743 3.76 0.000226 ( 0.014053 -0.001357 0.005185) 66: 1030.35 0.000743 3.76 0.000225 ( 0.009492 -0.005897 0.010013) 67: 1032.65 0.000693 3.50 0.000209 ( 0.001073 0.013692 0.004562) 68: 1046.69 0.001161 5.87 0.000346 ( 0.010692 -0.012636 -0.008497) 69: 1056.19 0.000179 0.90 0.000053 ( 0.006845 -0.002448 0.000207) 70: 1070.23 0.003350 16.93 0.000977 (-0.030076 -0.003625 0.007694) 71: 1082.70 0.000991 5.01 0.000286 (-0.015205 -0.006165 0.004058) 72: 1088.45 0.000195 0.99 0.000056 (-0.007391 0.001136 -0.000279) 73: 1115.01 0.000367 1.85 0.000103 ( 0.008139 -0.000707 -0.005988) 74: 1133.60 0.000126 0.64 0.000035 ( 0.000299 0.000051 -0.005893) 75: 1137.13 0.000060 0.30 0.000016 (-0.000162 0.001454 0.003773) 76: 1150.24 0.001734 8.76 0.000470 (-0.019694 0.003350 0.008445) 77: 1168.23 0.000022 0.11 0.000006 ( 0.001426 0.000853 0.001783) 78: 1177.97 0.001109 5.60 0.000294 (-0.014579 -0.003146 -0.008444) 79: 1187.10 0.000266 1.35 0.000070 ( 0.006823 0.001380 0.004640) 80: 1192.63 0.000727 3.67 0.000190 (-0.010524 0.003912 0.008006) 81: 1211.63 0.000129 0.65 0.000033 (-0.002056 -0.002979 0.004492) 82: 1220.45 0.000156 0.79 0.000040 (-0.001378 -0.004210 0.004492) 83: 1238.46 0.000166 0.84 0.000042 (-0.002033 0.003593 0.004980) 84: 1241.42 0.000569 2.88 0.000143 ( 0.010556 -0.005482 0.001290) 85: 1251.89 0.000656 3.32 0.000164 ( 0.001660 0.010604 0.006954) 86: 1253.32 0.001292 6.53 0.000322 ( 0.017006 0.004942 0.002855) 87: 1277.71 0.000371 1.87 0.000091 (-0.006358 -0.002584 0.006589) 88: 1279.90 0.001249 6.31 0.000305 (-0.014325 -0.003848 0.009198) 89: 1300.12 0.000356 1.80 0.000085 (-0.007249 -0.000218 0.005724) 90: 1302.81 0.000896 4.53 0.000215 ( 0.014190 -0.003230 -0.001653) 91: 1311.66 0.000061 0.31 0.000015 ( 0.003636 -0.001043 0.000524) 92: 1319.27 0.001243 6.28 0.000294 ( 0.014881 -0.003841 0.007607) 93: 1329.18 0.000284 1.43 0.000067 (-0.001830 0.007954 0.000005) 94: 1355.46 0.000334 1.69 0.000077 (-0.006609 0.003958 0.004201) 95: 1361.93 0.000337 1.70 0.000077 ( 0.007425 -0.004169 0.002181) 96: 1366.77 0.000501 2.53 0.000114 (-0.005068 0.009283 0.001582) 97: 1370.47 0.000838 4.24 0.000191 ( 0.006025 -0.011502 -0.004718) 98: 1373.96 0.001304 6.59 0.000296 ( 0.006387 -0.010415 0.012125) 99: 1382.31 0.000647 3.27 0.000146 ( 0.011126 0.002497 0.004009) 100: 1382.81 0.000396 2.00 0.000089 (-0.005823 0.005983 0.004431) 101: 1389.00 0.002857 14.44 0.000642 (-0.004654 -0.011289 0.022200) 102: 1392.63 0.001763 8.91 0.000395 ( 0.008348 0.015877 0.008567) 103: 1395.61 0.002897 14.64 0.000648 (-0.000685 0.020587 -0.014950) 104: 1402.79 0.001535 7.75 0.000341 (-0.006975 -0.001143 -0.017071) 105: 1412.44 0.001179 5.96 0.000261 (-0.010531 -0.012233 0.000218) 106: 1415.37 0.001081 5.46 0.000238 (-0.015382 0.000192 0.001292) 107: 1424.09 0.002772 14.01 0.000607 (-0.012409 0.012393 0.017316) 108: 1429.72 0.002866 14.49 0.000626 ( 0.023057 0.009157 0.003192) 109: 1446.51 0.000450 2.28 0.000097 (-0.004252 -0.004751 0.007518) 110: 1448.84 0.002529 12.78 0.000545 (-0.014701 -0.017868 0.003068) 111: 1451.33 0.000773 3.90 0.000166 ( 0.011302 0.000364 0.006184) 112: 1454.34 0.000039 0.19 0.000008 ( 0.002457 0.000768 -0.001279) 113: 1459.86 0.001384 6.99 0.000296 (-0.001699 0.014044 -0.009783) 114: 1464.48 0.003818 19.29 0.000813 ( 0.003485 0.022834 0.016731) 115: 1467.39 0.000678 3.43 0.000144 (-0.004803 0.001143 -0.010947) 116: 1471.19 0.001279 6.47 0.000271 (-0.005482 0.009088 0.012599) 117: 1472.70 0.000830 4.20 0.000176 (-0.005045 0.008447 0.008894) 118: 1476.66 0.000654 3.30 0.000138 ( 0.004249 -0.000502 -0.010945) 119: 1477.34 0.003061 15.47 0.000647 ( 0.017577 -0.006245 0.017283) 120: 1479.31 0.001936 9.78 0.000408 (-0.005349 0.016082 0.011004) 121: 1481.37 0.001423 7.19 0.000300 ( 0.002893 -0.000198 -0.017071) 122: 1486.68 0.002170 10.97 0.000455 (-0.013393 0.010086 0.013206) 123: 1493.10 0.002866 14.48 0.000599 (-0.021687 -0.011341 0.000084) 124: 1517.09 0.005050 25.52 0.001039 (-0.016714 -0.018809 0.020142) 125: 1751.38 0.000960 4.85 0.000171 ( 0.011514 0.005540 -0.002806) 126: 2530.45 0.013965 70.58 0.001722 (-0.028385 -0.027418 0.012838) 127: 3027.87 0.001201 6.07 0.000124 (-0.001272 0.005312 -0.009691) 128: 3047.76 0.002241 11.33 0.000229 (-0.006150 0.013519 0.002982) 129: 3055.69 0.001338 6.76 0.000137 (-0.003722 0.009422 -0.005828) 130: 3057.05 0.002786 14.08 0.000284 ( 0.000139 -0.003334 -0.016529) 131: 3058.26 0.001141 5.77 0.000116 ( 0.003802 0.010051 -0.000973) 132: 3058.53 0.000600 3.03 0.000061 (-0.002995 -0.000758 0.007190) 133: 3062.76 0.000668 3.37 0.000068 ( 0.001335 0.000805 0.008099) 134: 3064.13 0.004393 22.20 0.000447 (-0.006390 0.002970 0.019943) 135: 3068.85 0.002979 15.05 0.000303 (-0.001917 0.005405 -0.016433) 136: 3073.63 0.000750 3.79 0.000076 (-0.008578 0.001288 0.000924) 137: 3077.36 0.001447 7.31 0.000147 (-0.003200 -0.008794 0.007689) 138: 3084.64 0.001774 8.97 0.000179 (-0.000926 -0.003356 -0.012937) 139: 3093.98 0.000719 3.63 0.000072 (-0.002889 0.001523 0.007863) 140: 3108.11 0.002362 11.94 0.000237 ( 0.005486 -0.011956 0.008006) 141: 3117.27 0.000441 2.23 0.000044 (-0.000685 0.006414 0.001592) 142: 3130.64 0.001130 5.71 0.000113 ( 0.000122 0.010554 0.001129) 143: 3134.73 0.002863 14.47 0.000285 (-0.012322 0.006462 -0.009561) 144: 3136.43 0.001069 5.40 0.000106 (-0.008788 -0.001235 0.005250) 145: 3141.28 0.001230 6.22 0.000122 (-0.003218 0.009673 -0.004278) 146: 3148.54 0.005118 25.87 0.000507 (-0.019553 0.003779 0.010522) 147: 3149.76 0.001756 8.88 0.000174 (-0.004388 -0.008768 -0.008825) 148: 3153.23 0.000243 1.23 0.000024 (-0.002321 0.004282 -0.000559) 149: 3154.82 0.001042 5.26 0.000103 (-0.006361 -0.004335 0.006616) 150: 3161.73 0.001392 7.03 0.000137 (-0.002040 0.008108 0.008214) 151: 3162.78 0.001110 5.61 0.000110 ( 0.006855 0.007865 0.000844) 152: 3164.15 0.000832 4.20 0.000082 ( 0.007878 -0.004407 -0.000759) 153: 3168.09 0.000778 3.93 0.000077 (-0.005599 -0.006206 -0.002603) 154: 3172.37 0.000033 0.17 0.000003 ( 0.001739 -0.000198 0.000398) 155: 3173.23 0.000976 4.93 0.000096 (-0.001780 0.009587 0.000941) 156: 3186.30 0.000160 0.81 0.000016 ( 0.002263 0.002000 -0.002564) 157: 3193.04 0.000448 2.26 0.000044 (-0.001981 -0.006312 -0.000115) 158: 3271.14 0.000238 1.20 0.000023 (-0.001684 0.003119 0.003179) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 8 The total number of vibrations considered is 151 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 273.48 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 47.08 E(vib) ... 0.53 freq. 64.84 E(vib) ... 0.50 freq. 77.32 E(vib) ... 0.49 freq. 131.09 E(vib) ... 0.42 freq. 139.06 E(vib) ... 0.42 freq. 179.87 E(vib) ... 0.37 freq. 208.49 E(vib) ... 0.34 freq. 221.46 E(vib) ... 0.33 freq. 231.32 E(vib) ... 0.32 freq. 235.58 E(vib) ... 0.32 freq. 240.92 E(vib) ... 0.31 freq. 255.87 E(vib) ... 0.30 freq. 259.91 E(vib) ... 0.30 freq. 274.32 E(vib) ... 0.28 freq. 277.50 E(vib) ... 0.28 freq. 299.10 E(vib) ... 0.26 freq. 309.04 E(vib) ... 0.26 freq. 317.79 E(vib) ... 0.25 freq. 338.98 E(vib) ... 0.23 freq. 358.58 E(vib) ... 0.22 freq. 376.13 E(vib) ... 0.21 freq. 385.00 E(vib) ... 0.20 freq. 400.35 E(vib) ... 0.19 freq. 411.80 E(vib) ... 0.19 freq. 433.48 E(vib) ... 0.17 freq. 461.83 E(vib) ... 0.16 freq. 465.32 E(vib) ... 0.16 freq. 482.34 E(vib) ... 0.15 freq. 503.69 E(vib) ... 0.14 freq. 520.65 E(vib) ... 0.13 freq. 529.98 E(vib) ... 0.13 freq. 573.27 E(vib) ... 0.11 freq. 579.86 E(vib) ... 0.11 freq. 634.86 E(vib) ... 0.09 freq. 645.39 E(vib) ... 0.09 freq. 684.96 E(vib) ... 0.07 freq. 734.30 E(vib) ... 0.06 freq. 746.35 E(vib) ... 0.06 freq. 755.61 E(vib) ... 0.06 freq. 821.63 E(vib) ... 0.05 freq. 830.37 E(vib) ... 0.04 freq. 833.75 E(vib) ... 0.04 freq. 861.18 E(vib) ... 0.04 freq. 890.22 E(vib) ... 0.04 freq. 904.29 E(vib) ... 0.03 freq. 916.36 E(vib) ... 0.03 freq. 917.90 E(vib) ... 0.03 freq. 943.47 E(vib) ... 0.03 freq. 950.50 E(vib) ... 0.03 freq. 952.78 E(vib) ... 0.03 freq. 973.16 E(vib) ... 0.03 freq. 976.97 E(vib) ... 0.03 freq. 981.72 E(vib) ... 0.02 freq. 988.14 E(vib) ... 0.02 freq. 997.37 E(vib) ... 0.02 freq. 1002.41 E(vib) ... 0.02 freq. 1019.85 E(vib) ... 0.02 freq. 1025.52 E(vib) ... 0.02 freq. 1030.35 E(vib) ... 0.02 freq. 1032.65 E(vib) ... 0.02 freq. 1046.69 E(vib) ... 0.02 freq. 1056.19 E(vib) ... 0.02 freq. 1070.23 E(vib) ... 0.02 freq. 1082.70 E(vib) ... 0.02 freq. 1088.45 E(vib) ... 0.02 freq. 1115.01 E(vib) ... 0.01 freq. 1133.60 E(vib) ... 0.01 freq. 1137.13 E(vib) ... 0.01 freq. 1150.24 E(vib) ... 0.01 freq. 1168.23 E(vib) ... 0.01 freq. 1177.97 E(vib) ... 0.01 freq. 1187.10 E(vib) ... 0.01 freq. 1192.63 E(vib) ... 0.01 freq. 1211.63 E(vib) ... 0.01 freq. 1220.45 E(vib) ... 0.01 freq. 1238.46 E(vib) ... 0.01 freq. 1241.42 E(vib) ... 0.01 freq. 1251.89 E(vib) ... 0.01 freq. 1253.32 E(vib) ... 0.01 freq. 1277.71 E(vib) ... 0.01 freq. 1279.90 E(vib) ... 0.01 freq. 1300.12 E(vib) ... 0.01 freq. 1302.81 E(vib) ... 0.01 freq. 1311.66 E(vib) ... 0.01 freq. 1319.27 E(vib) ... 0.01 freq. 1329.18 E(vib) ... 0.01 freq. 1355.46 E(vib) ... 0.01 freq. 1361.93 E(vib) ... 0.01 freq. 1366.77 E(vib) ... 0.01 freq. 1370.47 E(vib) ... 0.01 freq. 1373.96 E(vib) ... 0.01 freq. 1382.31 E(vib) ... 0.01 freq. 1382.81 E(vib) ... 0.01 freq. 1389.00 E(vib) ... 0.00 freq. 1392.63 E(vib) ... 0.00 freq. 1395.61 E(vib) ... 0.00 freq. 1402.79 E(vib) ... 0.00 freq. 1412.44 E(vib) ... 0.00 freq. 1415.37 E(vib) ... 0.00 freq. 1424.09 E(vib) ... 0.00 freq. 1429.72 E(vib) ... 0.00 freq. 1446.51 E(vib) ... 0.00 freq. 1448.84 E(vib) ... 0.00 freq. 1451.33 E(vib) ... 0.00 freq. 1454.34 E(vib) ... 0.00 freq. 1459.86 E(vib) ... 0.00 freq. 1464.48 E(vib) ... 0.00 freq. 1467.39 E(vib) ... 0.00 freq. 1471.19 E(vib) ... 0.00 freq. 1472.70 E(vib) ... 0.00 freq. 1476.66 E(vib) ... 0.00 freq. 1477.34 E(vib) ... 0.00 freq. 1479.31 E(vib) ... 0.00 freq. 1481.37 E(vib) ... 0.00 freq. 1486.68 E(vib) ... 0.00 freq. 1493.10 E(vib) ... 0.00 freq. 1517.09 E(vib) ... 0.00 freq. 1751.38 E(vib) ... 0.00 freq. 2530.45 E(vib) ... 0.00 freq. 3027.87 E(vib) ... 0.00 freq. 3047.76 E(vib) ... 0.00 freq. 3055.69 E(vib) ... 0.00 freq. 3057.05 E(vib) ... 0.00 freq. 3058.26 E(vib) ... 0.00 freq. 3058.53 E(vib) ... 0.00 freq. 3062.76 E(vib) ... 0.00 freq. 3064.13 E(vib) ... 0.00 freq. 3068.85 E(vib) ... 0.00 freq. 3073.63 E(vib) ... 0.00 freq. 3077.36 E(vib) ... 0.00 freq. 3084.64 E(vib) ... 0.00 freq. 3093.98 E(vib) ... 0.00 freq. 3108.11 E(vib) ... 0.00 freq. 3117.27 E(vib) ... 0.00 freq. 3130.64 E(vib) ... 0.00 freq. 3134.73 E(vib) ... 0.00 freq. 3136.43 E(vib) ... 0.00 freq. 3141.28 E(vib) ... 0.00 freq. 3148.54 E(vib) ... 0.00 freq. 3149.76 E(vib) ... 0.00 freq. 3153.23 E(vib) ... 0.00 freq. 3154.82 E(vib) ... 0.00 freq. 3161.73 E(vib) ... 0.00 freq. 3162.78 E(vib) ... 0.00 freq. 3164.15 E(vib) ... 0.00 freq. 3168.09 E(vib) ... 0.00 freq. 3172.37 E(vib) ... 0.00 freq. 3173.23 E(vib) ... 0.00 freq. 3186.30 E(vib) ... 0.00 freq. 3193.04 E(vib) ... 0.00 freq. 3271.14 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -780.77047100 Eh Zero point energy ... 0.48828293 Eh 306.40 kcal/mol Thermal vibrational correction ... 0.01636689 Eh 10.27 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -780.26298863 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01919944 Eh 12.05 kcal/mol Non-thermal (ZPE) correction 0.48828293 Eh 306.40 kcal/mol ----------------------------------------------------------------------- Total correction 0.50748236 Eh 318.45 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -780.26298863 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -780.26204442 Eh Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.026764 0.006419 0.005901 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.02697687 Eh 16.93 kcal/mol Rotational entropy ... 0.01602655 Eh 10.06 kcal/mol Translational entropy ... 0.02029611 Eh 12.74 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.06329953 Eh 39.72 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12: non-linear molecules ----------------------------------- | sn= 1 | S(rot)= 0.01602655 Eh 10.06 kcal/mol| | sn= 2 | S(rot)= 0.01537210 Eh 9.65 kcal/mol| | sn= 3 | S(rot)= 0.01498927 Eh 9.41 kcal/mol| | sn= 4 | S(rot)= 0.01471764 Eh 9.24 kcal/mol| | sn= 5 | S(rot)= 0.01450695 Eh 9.10 kcal/mol| | sn= 6 | S(rot)= 0.01433481 Eh 9.00 kcal/mol| | sn= 7 | S(rot)= 0.01418926 Eh 8.90 kcal/mol| | sn= 8 | S(rot)= 0.01406319 Eh 8.82 kcal/mol| | sn= 9 | S(rot)= 0.01395198 Eh 8.75 kcal/mol| | sn=10 | S(rot)= 0.01385250 Eh 8.69 kcal/mol| | sn=11 | S(rot)= 0.01376251 Eh 8.64 kcal/mol| | sn=12 | S(rot)= 0.01368035 Eh 8.58 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.01017200 Eh 6.38 kcal/mol| | Cinfv | S(rot)= 0.01082645 Eh 6.79 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -780.26204442 Eh Total entropy correction ... -0.06329953 Eh -39.72 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -780.32534396 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.44512704 Eh 279.32 kcal/mol Maximum memory used throughout the entire PROP-calculation: 363.6 MB Actual Hessian File stored as 5_tsopt.003.hess ------------------------------------------------------------------------------ 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.770470997 Eh Current gradient norm .... 0.016206193 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Evaluating recalculated hessian .... (read) (Reading Exact Hessian)... InHessName: 5_tsopt.hess The file <5_tsopt.hess> is opened as a .hess file done done Projecting the Hessian .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.003938878 -0.001939757 0.001497896 0.002206728 0.002813027 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00393888 and components: 1. -0.00009125 2. 0.00044363 3. -0.00039375 4. -0.00003252 5. -0.00118336 6. -0.00383503 7. 0.03012765 8. -0.05336105 9. -0.02594464 10. -0.00001727 11. 0.00430006 12. 0.00102001 13. -0.00723721 14. -0.00404854 15. 0.03550254 16. 0.03378987 17. 0.01904001 18. 0.00244718 19. 0.00066081 20. 0.00119221 21. 0.00122103 22. -0.00007174 23. -0.00005290 24. 0.00004246 25. -0.00008611 26. -0.00014860 27. 0.00004759 28. 0.00008166 29. -0.00023839 30. 0.00066902 31. 0.00041594 32. -0.00101920 33. -0.00181252 34. 0.00062875 35. 0.00082384 36. 0.00260897 37. 0.00706567 38. -0.00057041 39. -0.00015985 40. 0.00093254 41. 0.00005951 42. 0.00019089 43. 0.00040609 44. 0.00078865 45. 0.00098537 46. 0.00033410 47. 0.00010018 48. -0.15191064 49. 0.46815277 50. -0.00253100 51. 0.00005335 52. 0.00125066 53. 0.00011971 54. -0.00229574 55. 0.00076055 56. -0.00026149 57. -0.00028740 58. -0.00021571 59. 0.00050217 60. 0.00030363 61. -0.00007963 62. -0.00021806 63. 0.00019007 64. 0.00067545 65. -0.00226139 66. 0.00125411 67. 0.00064662 68. -0.00055294 69. 0.00098060 70. 0.00005678 71. -0.00066850 72. -0.00054368 73. 0.00037409 74. -0.00017700 75. 0.00004367 76. -0.00026643 77. -0.00188982 78. 0.00126662 79. 0.00058983 80. 0.00042179 81. 0.00175735 82. -0.00187743 83. 0.00453326 84. 0.00087137 85. -0.00538938 86. 0.00023792 87. 0.01739872 88. -0.00737741 89. 0.01759985 90. -0.05922480 91. 0.02570489 92. -0.00124154 93. 0.01672161 94. -0.02627660 95. 0.00538190 96. 0.01516103 97. -0.00459706 98. -0.00598704 99. 0.01409583 100. -0.14965878 101. -0.05979129 102. 0.14100108 103. 0.01067127 104. -0.02763764 105. 0.00802401 106. 0.01732638 107. -0.01735264 108. -0.01296319 109. 0.00078600 110. 0.00084347 111. -0.00775482 112. 0.00396657 113. 0.00172690 114. -0.00076684 115. -0.00066755 116. 0.00385883 117. -0.00386486 118. -0.00169866 119. 0.00541105 120. 0.00075519 121. 0.00339332 122. -0.00385858 123. -0.00420525 124. 0.00690219 125. -0.01521128 126. 0.02161299 127. -0.00972208 128. 0.00179896 129. -0.00360415 130. -0.00025992 131. 0.00681718 132. -0.00342109 133. 0.00004086 134. 0.00032526 135. 0.00106615 136. 0.00072445 137. 0.00622524 138. -0.00226046 139. -0.00083475 140. -0.00478179 141. 0.01836427 142. -0.00782553 143. -0.07894203 144. 0.25849896 145. -0.01557436 146. -0.03361283 147. -0.00197958 148. -0.00189305 149. -0.01363754 150. 0.01407801 151. -0.00145794 152. 0.00525751 153. 0.01306119 154. -0.00505585 155. 0.00329625 156. -0.00614206 157. -0.00403752 158. -0.00186220 159. 0.00144558 160. 0.00641597 161. 0.00580313 162. -0.00334275 163. -0.00430817 164. -0.00523305 165. -0.00182540 166. -0.00177688 167. 0.00064183 168. -0.00063467 169. -0.00306206 170. 0.00606884 171. -0.10884018 172. 0.00027157 173. 0.00021180 174. -0.00000006 175. 0.00048343 176. -0.00121961 177. -0.00077668 178. -0.00239013 179. -0.00097393 180. -0.00102236 181. 0.00340525 182. 0.00451292 183. 0.00314622 184. 0.00157714 185. 0.00294384 186. 0.00203855 187. 0.00806859 188. 0.00650339 189. 0.00672049 190. 0.00618307 191. 0.00838891 192. 0.00704081 193. -0.00214675 194. -0.00130259 195. 0.00194251 196. -0.00091669 197. 0.00278667 198. 0.00317257 199. 0.04651132 200. -0.00918446 201. -0.01298247 202. -0.00727286 203. 0.05030933 204. 0.05222093 205. 0.03932355 206. 0.04070118 207. 0.03879808 208. 0.05370165 209. 0.02441999 210. 0.05507928 211. 0.00748179 212. -0.01862244 213. -0.02434444 214. -0.05810043 215. -0.08420466 216. 0.04123777 217. 0.05037356 218. -0.15655765 219. -0.09355703 220. 0.05703480 221. -0.14989641 222. -0.08689579 223. 0.02261751 224. 0.01525721 225. 0.01577615 226. 0.02592284 227. 0.01856253 228. 0.01247082 229. 0.02286708 230. 0.02217555 231. 0.01856904 232. 0.01773811 233. 0.02203616 234. 0.02134462 235. 0.03164455 236. 0.02889247 237. 0.03390998 238. 0.03566183 239. 0.03290975 240. 0.03792726 241. -0.01426080 242. -0.00978664 243. -0.00985628 244. -0.01850684 245. -0.01403268 246. -0.01410232 247. -0.00331806 248. 0.01495514 249. 0.02201725 250. 0.00356051 251. 0.02183372 252. 0.02889582 253. 0.04758297 254. 0.04147505 255. -0.16878497 256. -0.17489290 257. -0.19085072 258. -0.16932475 259. 0.02002754 260. -0.04504677 261. 0.02551722 262. 0.05646965 263. 0.24582193 264. 0.18074762 265. -0.27828059 266. -0.18598902 267. 0.03283798 268. -0.27900143 269. -0.18670987 270. 0.03211713 271. -0.00842122 272. -0.01943633 273. -0.01501360 274. -0.00857743 275. -0.01959254 276. -0.01516981 277. 0.01940459 278. 0.03094116 279. 0.02867500 280. 0.01021271 281. 0.02174928 282. 0.01948312 283. -0.03942251 284. 0.02719368 285. 0.02162482 286. -0.03076039 287. 0.03585580 288. 0.03028694 289. -0.01451604 290. -0.02324112 291. -0.01754280 292. -0.00327244 293. -0.00190626 294. -0.00034623 295. -0.00443263 296. -0.00306646 297. -0.01742661 298. -0.00150642 299. -0.01439985 300. -0.02312493 301. 0.01525967 302. -0.03011222 303. 0.07323611 304. 0.13400311 Lambda that maximizes along the TS mode: 0.00015275 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00104097 step = -0.05089878 In cycle 2: lambdaN = -0.00057663 step = -0.00046434 In cycle 3: lambdaN = -0.00039973 step = -0.00017690 In cycle 4: lambdaN = -0.00039077 step = -0.00000896 In cycle 5: lambdaN = -0.00039076 step = -0.00000002 In cycle 6: lambdaN = -0.00039076 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0512 fct2 99990.0519 fct3 0.0000 lambda1 -0.0519 lambda2 -99990.0519 Using lambda anyway Hessian diagonal increased by 0.0021 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00179912 and components: 1. -0.00009125 2. 0.00044363 3. -0.00039375 4. -0.00003252 5. -0.00118336 6. -0.00383503 7. 0.03012765 8. -0.05336105 9. -0.02594464 10. -0.00001727 11. 0.00430006 12. 0.00102001 13. -0.00723721 14. -0.00404854 15. 0.03550254 16. 0.03378987 17. 0.01904001 18. 0.00244718 19. 0.00066081 20. 0.00119221 21. 0.00122103 22. -0.00007174 23. -0.00005290 24. 0.00004246 25. -0.00008611 26. -0.00014860 27. 0.00004759 28. 0.00008166 29. -0.00023839 30. 0.00066902 31. 0.00041594 32. -0.00101920 33. -0.00181252 34. 0.00062875 35. 0.00082384 36. 0.00260897 37. 0.00706567 38. -0.00057041 39. -0.00015985 40. 0.00093254 41. 0.00005951 42. 0.00019089 43. 0.00040609 44. 0.00078865 45. 0.00098537 46. 0.00033410 47. 0.00010018 48. -0.15191064 49. 0.46815277 50. -0.00253100 51. 0.00005335 52. 0.00125066 53. 0.00011971 54. -0.00229574 55. 0.00076055 56. -0.00026149 57. -0.00028740 58. -0.00021571 59. 0.00050217 60. 0.00030363 61. -0.00007963 62. -0.00021806 63. 0.00019007 64. 0.00067545 65. -0.00226139 66. 0.00125411 67. 0.00064662 68. -0.00055294 69. 0.00098060 70. 0.00005678 71. -0.00066850 72. -0.00054368 73. 0.00037409 74. -0.00017700 75. 0.00004367 76. -0.00026643 77. -0.00188982 78. 0.00126662 79. 0.00058983 80. 0.00042179 81. 0.00175735 82. -0.00187743 83. 0.00453326 84. 0.00087137 85. -0.00538938 86. 0.00023792 87. 0.01739872 88. -0.00737741 89. 0.01759985 90. -0.05922480 91. 0.02570489 92. -0.00124154 93. 0.01672161 94. -0.02627660 95. 0.00538190 96. 0.01516103 97. -0.00459706 98. -0.00598704 99. 0.01409583 100. -0.14965878 101. -0.05979129 102. 0.14100108 103. 0.01067127 104. -0.02763764 105. 0.00802401 106. 0.01732638 107. -0.01735264 108. -0.01296319 109. 0.00078600 110. 0.00084347 111. -0.00775482 112. 0.00396657 113. 0.00172690 114. -0.00076684 115. -0.00066755 116. 0.00385883 117. -0.00386486 118. -0.00169866 119. 0.00541105 120. 0.00075519 121. 0.00339332 122. -0.00385858 123. -0.00420525 124. 0.00690219 125. -0.01521128 126. 0.02161299 127. -0.00972208 128. 0.00179896 129. -0.00360415 130. -0.00025992 131. 0.00681718 132. -0.00342109 133. 0.00004086 134. 0.00032526 135. 0.00106615 136. 0.00072445 137. 0.00622524 138. -0.00226046 139. -0.00083475 140. -0.00478179 141. 0.01836427 142. -0.00782553 143. -0.07894203 144. 0.25849896 145. -0.01557436 146. -0.03361283 147. -0.00197958 148. -0.00189305 149. -0.01363754 150. 0.01407801 151. -0.00145794 152. 0.00525751 153. 0.01306119 154. -0.00505585 155. 0.00329625 156. -0.00614206 157. -0.00403752 158. -0.00186220 159. 0.00144558 160. 0.00641597 161. 0.00580313 162. -0.00334275 163. -0.00430817 164. -0.00523305 165. -0.00182540 166. -0.00177688 167. 0.00064183 168. -0.00063467 169. -0.00306206 170. 0.00606884 171. -0.10884018 172. 0.00027157 173. 0.00021180 174. -0.00000006 175. 0.00048343 176. -0.00121961 177. -0.00077668 178. -0.00239013 179. -0.00097393 180. -0.00102236 181. 0.00340525 182. 0.00451292 183. 0.00314622 184. 0.00157714 185. 0.00294384 186. 0.00203855 187. 0.00806859 188. 0.00650339 189. 0.00672049 190. 0.00618307 191. 0.00838891 192. 0.00704081 193. -0.00214675 194. -0.00130259 195. 0.00194251 196. -0.00091669 197. 0.00278667 198. 0.00317257 199. 0.04651132 200. -0.00918446 201. -0.01298247 202. -0.00727286 203. 0.05030933 204. 0.05222093 205. 0.03932355 206. 0.04070118 207. 0.03879808 208. 0.05370165 209. 0.02441999 210. 0.05507928 211. 0.00748179 212. -0.01862244 213. -0.02434444 214. -0.05810043 215. -0.08420466 216. 0.04123777 217. 0.05037356 218. -0.15655765 219. -0.09355703 220. 0.05703480 221. -0.14989641 222. -0.08689579 223. 0.02261751 224. 0.01525721 225. 0.01577615 226. 0.02592284 227. 0.01856253 228. 0.01247082 229. 0.02286708 230. 0.02217555 231. 0.01856904 232. 0.01773811 233. 0.02203616 234. 0.02134462 235. 0.03164455 236. 0.02889247 237. 0.03390998 238. 0.03566183 239. 0.03290975 240. 0.03792726 241. -0.01426080 242. -0.00978664 243. -0.00985628 244. -0.01850684 245. -0.01403268 246. -0.01410232 247. -0.00331806 248. 0.01495514 249. 0.02201725 250. 0.00356051 251. 0.02183372 252. 0.02889582 253. 0.04758297 254. 0.04147505 255. -0.16878497 256. -0.17489290 257. -0.19085072 258. -0.16932475 259. 0.02002754 260. -0.04504677 261. 0.02551722 262. 0.05646965 263. 0.24582193 264. 0.18074762 265. -0.27828059 266. -0.18598902 267. 0.03283798 268. -0.27900143 269. -0.18670987 270. 0.03211713 271. -0.00842122 272. -0.01943633 273. -0.01501360 274. -0.00857743 275. -0.01959254 276. -0.01516981 277. 0.01940459 278. 0.03094116 279. 0.02867500 280. 0.01021271 281. 0.02174928 282. 0.01948312 283. -0.03942251 284. 0.02719368 285. 0.02162482 286. -0.03076039 287. 0.03585580 288. 0.03028694 289. -0.01451604 290. -0.02324112 291. -0.01754280 292. -0.00327244 293. -0.00190626 294. -0.00034623 295. -0.00443263 296. -0.00306646 297. -0.01742661 298. -0.00150642 299. -0.01439985 300. -0.02312493 301. 0.01525967 302. -0.03011222 303. 0.07323611 304. 0.13400311 Lambda that maximizes along the TS mode: 0.00029802 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00022026 step = 0.00022026 In cycle 2: lambdaN = -0.00069583 step = 0.00047556 In cycle 3: lambdaN = -0.00156633 step = 0.00087050 In cycle 4: lambdaN = -0.00232944 step = 0.00076311 In cycle 5: lambdaN = -0.00247179 step = 0.00014235 In cycle 6: lambdaN = -0.00247420 step = 0.00000242 In cycle 7: lambdaN = -0.00247420 step = 0.00000000 Lambda that minimizes along all other modes: -0.00247420 Calculated stepsize too large ( 0.7855 > 0.1000). Scaled with 0.1273. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0057353933 Transforming coordinates: Iter 0: RMS(Cart)= 0.0182055118 RMS(Int)= 0.0057377371 done Storing new coordinates .... done The predicted energy change is .... -0.000279282 Previously predicted energy change .... 0.006481148 Actually observed energy change .... 0.000012586 Ratio of predicted to observed change .... 0.001941938 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000125860 0.0000050000 NO RMS gradient 0.0006225483 0.0001000000 NO MAX gradient 0.0057871155 0.0003000000 NO RMS step 0.0057353933 0.0020000000 NO MAX step 0.0376462943 0.0040000000 NO ........................................................ Max(Bonds) 0.0044 Max(Angles) 0.47 Max(Dihed) 2.16 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3312 -0.000104 -0.0000 1.3312 2. B(C 2,C 1) 1.5216 0.000170 -0.0005 1.5211 3. B(C 3,C 2) 1.5389 -0.000049 0.0001 1.5390 4. B(C 4,C 2) 1.5409 0.000038 -0.0004 1.5405 5. B(C 5,C 4) 1.5302 0.000230 -0.0000 1.5302 6. B(C 6,C 5) 1.5406 0.000438 0.0001 1.5407 7. B(C 7,C 6) 1.5684 0.000722 -0.0013 1.5671 8. B(C 8,C 6) 1.5000 -0.002140 0.0016 1.5016 9. B(C 9,C 8) 1.4935 -0.002606 0.0007 1.4942 10. B(C 10,C 9) 1.5197 -0.000734 0.0001 1.5198 11. B(C 11,C 10) 1.5192 0.000913 -0.0003 1.5189 12. B(C 12,C 11) 1.5375 -0.001398 0.0002 1.5377 13. B(C 13,C 12) 1.5380 -0.000569 0.0004 1.5384 14. B(C 14,C 12) 1.5324 -0.000636 0.0003 1.5327 15. B(C 15,C 8) 1.4265 -0.002981 0.0001 1.4266 16. B(C 15,C 12) 1.5574 0.001255 -0.0009 1.5565 17. B(C 16,C 15) 1.5384 0.003063 -0.0010 1.5374 18. B(C 17,C 16) 1.5220 -0.001378 0.0002 1.5222 19. B(C 18,C 17) 1.5224 0.000031 -0.0001 1.5223 20. B(C 18,C 6) 1.5479 0.000135 0.0002 1.5481 21. B(C 19,C 18) 1.5276 -0.000231 -0.0000 1.5276 22. B(C 19,C 2) 1.5395 -0.000368 0.0002 1.5397 23. B(H 20,C 0) 1.0937 0.000085 -0.0001 1.0936 24. B(H 21,C 0) 1.0911 0.000007 -0.0000 1.0911 25. B(H 22,C 1) 1.0964 0.000040 0.0000 1.0964 26. B(H 23,C 3) 1.0996 -0.000015 0.0000 1.0996 27. B(H 24,C 3) 1.1008 0.000032 0.0000 1.1008 28. B(H 25,C 3) 1.0990 0.000019 -0.0000 1.0990 29. B(H 26,C 4) 1.0997 0.000006 0.0000 1.0997 30. B(H 27,C 4) 1.1018 -0.000002 0.0000 1.1018 31. B(H 28,C 5) 1.0995 0.000023 -0.0000 1.0995 32. B(H 29,C 5) 1.1031 -0.000095 0.0000 1.1031 33. B(H 30,C 7) 1.0982 0.000028 0.0001 1.0982 34. B(H 31,C 7) 1.0992 -0.000094 -0.0000 1.0992 35. B(H 32,C 7) 1.0973 -0.000033 0.0000 1.0973 36. B(H 33,C 9) 1.1066 0.000483 -0.0001 1.1065 37. B(H 34,C 9) 1.1008 0.000381 -0.0003 1.1005 38. B(H 35,C 10) 1.1036 -0.000034 -0.0000 1.1036 39. B(H 36,C 10) 1.0972 0.000022 0.0000 1.0972 40. B(H 37,C 11) 1.1035 0.000122 -0.0000 1.1035 41. B(H 38,C 11) 1.0992 0.000001 -0.0000 1.0992 42. B(H 39,C 13) 1.0971 0.000052 -0.0000 1.0971 43. B(H 40,C 13) 1.1012 -0.000036 -0.0000 1.1012 44. B(H 41,C 13) 1.0992 0.000003 -0.0000 1.0992 45. B(H 42,C 14) 1.0999 0.000123 -0.0001 1.0998 46. B(H 43,C 14) 1.1010 0.000077 -0.0000 1.1010 47. B(H 44,C 14) 1.0989 0.000078 -0.0000 1.0989 48. B(H 45,C 15) 1.1828 -0.003721 0.0044 1.1872 49. B(H 45,C 8) 1.5054 -0.005787 -0.0042 1.5012 0.47 50. B(H 46,C 16) 1.1003 -0.000436 0.0001 1.1005 51. B(H 47,C 16) 1.0944 -0.000057 0.0001 1.0945 52. B(H 48,C 17) 1.1014 0.000032 -0.0001 1.1013 53. B(H 49,C 17) 1.0988 -0.000035 -0.0000 1.0987 54. B(H 50,C 18) 1.1064 -0.000105 0.0001 1.1065 55. B(H 51,C 19) 1.1033 -0.000029 -0.0000 1.1033 56. B(H 52,C 19) 1.1022 -0.000033 0.0000 1.1022 57. A(H 20,C 0,H 21) 116.69 0.000045 -0.00 116.69 58. A(C 1,C 0,H 21) 121.05 0.000014 -0.03 121.02 59. A(C 1,C 0,H 20) 122.26 -0.000060 0.03 122.29 60. A(C 2,C 1,H 22) 115.89 0.000147 -0.12 115.77 61. A(C 0,C 1,C 2) 125.44 -0.000191 0.13 125.57 62. A(C 0,C 1,H 22) 118.64 0.000046 -0.01 118.62 63. A(C 4,C 2,C 19) 108.62 0.000040 -0.00 108.62 64. A(C 3,C 2,C 4) 110.61 -0.000111 0.00 110.61 65. A(C 1,C 2,C 4) 110.56 0.000066 0.12 110.68 66. A(C 1,C 2,C 3) 108.25 0.000095 -0.10 108.15 67. A(C 3,C 2,C 19) 110.65 0.000042 0.01 110.66 68. A(C 1,C 2,C 19) 108.13 -0.000133 -0.05 108.08 69. A(H 24,C 3,H 25) 108.00 0.000065 0.02 108.02 70. A(H 23,C 3,H 25) 107.57 -0.000019 0.01 107.58 71. A(H 23,C 3,H 24) 107.78 0.000019 -0.02 107.76 72. A(C 2,C 3,H 23) 110.38 -0.000032 0.01 110.39 73. A(C 2,C 3,H 25) 109.99 -0.000033 -0.03 109.96 74. A(C 2,C 3,H 24) 112.95 0.000002 -0.00 112.95 75. A(C 5,C 4,H 26) 108.42 0.000080 -0.05 108.36 76. A(C 2,C 4,H 27) 108.98 0.000085 -0.01 108.98 77. A(C 2,C 4,C 5) 113.62 -0.000056 0.00 113.62 78. A(C 2,C 4,H 26) 109.81 -0.000052 0.03 109.84 79. A(C 5,C 4,H 27) 109.73 0.000025 0.01 109.74 80. A(H 26,C 4,H 27) 106.01 -0.000084 0.02 106.03 81. A(C 6,C 5,H 28) 110.44 -0.000044 -0.01 110.43 82. A(C 4,C 5,C 6) 111.81 0.000051 0.04 111.85 83. A(C 4,C 5,H 28) 108.58 -0.000061 -0.03 108.55 84. A(C 4,C 5,H 29) 109.87 0.000010 -0.01 109.86 85. A(C 6,C 5,H 29) 108.96 -0.000029 0.01 108.97 86. A(H 28,C 5,H 29) 107.07 0.000075 -0.01 107.06 87. A(C 5,C 6,C 18) 109.19 -0.000370 -0.05 109.13 88. A(C 7,C 6,C 18) 112.00 0.000244 0.02 112.02 89. A(C 8,C 6,C 18) 112.06 0.000499 -0.11 111.95 90. A(C 7,C 6,C 8) 98.97 -0.001180 0.29 99.26 91. A(C 5,C 6,C 8) 114.67 0.000560 -0.14 114.53 92. A(C 5,C 6,C 7) 109.66 0.000224 0.02 109.68 93. A(H 30,C 7,H 32) 108.13 0.000372 -0.06 108.07 94. A(C 6,C 7,H 32) 108.72 -0.000721 0.10 108.82 95. A(H 30,C 7,H 31) 108.46 -0.000135 -0.02 108.44 96. A(C 6,C 7,H 31) 113.41 0.000365 -0.06 113.35 97. A(C 6,C 7,H 30) 110.51 0.000069 0.01 110.52 98. A(H 31,C 7,H 32) 107.45 0.000060 0.03 107.47 99. A(C 6,C 8,C 15) 121.63 0.000126 -0.05 121.58 100. A(C 15,C 8,H 45) 47.49 -0.000016 0.27 47.76 101. A(C 9,C 8,H 45) 99.74 -0.000672 0.37 100.12 102. A(C 6,C 8,H 45) 118.95 0.000378 -0.47 118.48 103. A(C 6,C 8,C 9) 118.67 -0.000000 -0.02 118.65 104. A(C 9,C 8,C 15) 119.63 -0.000148 0.08 119.71 105. A(C 8,C 9,C 10) 114.44 0.000859 -0.01 114.43 106. A(C 10,C 9,H 34) 112.20 0.000447 -0.07 112.13 107. A(H 33,C 9,H 34) 104.91 -0.000050 0.04 104.95 108. A(C 8,C 9,H 34) 107.65 -0.000676 0.10 107.74 109. A(C 10,C 9,H 33) 111.16 -0.000232 0.01 111.16 110. A(C 8,C 9,H 33) 105.85 -0.000482 -0.05 105.80 111. A(C 9,C 10,C 11) 108.99 -0.000585 0.05 109.04 112. A(C 11,C 10,H 36) 111.55 0.000371 -0.03 111.52 113. A(H 35,C 10,H 36) 106.07 -0.000321 0.02 106.09 114. A(C 9,C 10,H 36) 109.54 0.000247 -0.01 109.53 115. A(C 11,C 10,H 35) 111.05 0.000671 -0.03 111.02 116. A(C 9,C 10,H 35) 109.59 -0.000380 0.01 109.59 117. A(C 10,C 11,C 12) 112.70 -0.000223 0.01 112.71 118. A(H 37,C 11,H 38) 106.63 0.000136 -0.01 106.62 119. A(C 12,C 11,H 38) 108.61 0.000106 -0.03 108.58 120. A(C 10,C 11,H 38) 111.34 -0.000125 0.01 111.35 121. A(C 12,C 11,H 37) 108.91 -0.000294 0.01 108.92 122. A(C 10,C 11,H 37) 108.44 0.000413 0.01 108.44 123. A(C 11,C 12,C 14) 110.88 0.000067 -0.00 110.87 124. A(C 11,C 12,C 13) 107.38 0.000224 -0.03 107.36 125. A(C 14,C 12,C 15) 109.36 0.000299 0.01 109.38 126. A(C 13,C 12,C 15) 108.71 0.000403 -0.03 108.68 127. A(C 11,C 12,C 15) 110.95 -0.000637 0.06 111.00 128. A(C 13,C 12,C 14) 109.51 -0.000354 -0.02 109.50 129. A(H 39,C 13,H 41) 107.02 -0.000433 0.02 107.04 130. A(H 40,C 13,H 41) 107.59 0.000051 -0.00 107.59 131. A(C 12,C 13,H 41) 108.43 0.000703 -0.04 108.39 132. A(H 39,C 13,H 40) 108.84 0.000060 0.02 108.86 133. A(C 12,C 13,H 40) 111.60 -0.000386 0.02 111.61 134. A(C 12,C 13,H 39) 113.12 0.000009 -0.02 113.10 135. A(H 43,C 14,H 44) 107.79 -0.000095 -0.00 107.79 136. A(H 42,C 14,H 44) 107.54 -0.000149 -0.00 107.54 137. A(C 12,C 14,H 44) 109.83 0.000415 -0.04 109.79 138. A(H 42,C 14,H 43) 108.21 0.000027 0.02 108.22 139. A(C 12,C 14,H 43) 111.80 0.000083 0.00 111.80 140. A(C 12,C 14,H 42) 111.50 -0.000290 0.02 111.53 141. A(C 16,C 15,H 45) 106.50 0.001137 -0.24 106.26 142. A(C 12,C 15,C 16) 115.93 -0.001090 0.04 115.97 143. A(C 12,C 15,H 45) 108.33 0.000558 0.05 108.37 144. A(C 8,C 15,H 45) 69.75 -0.001041 -0.34 69.41 0.26 145. A(C 8,C 15,C 16) 120.80 0.000497 0.03 120.83 146. A(C 8,C 15,C 12) 121.12 0.000485 0.09 121.22 147. A(H 46,C 16,H 47) 105.87 0.000270 -0.03 105.84 148. A(C 15,C 16,C 17) 114.24 -0.000917 0.10 114.34 149. A(C 17,C 16,H 47) 110.52 -0.000707 0.03 110.55 150. A(C 15,C 16,H 47) 108.66 0.000652 -0.04 108.62 151. A(C 17,C 16,H 46) 109.15 -0.000343 0.05 109.19 152. A(C 15,C 16,H 46) 108.05 0.001175 -0.11 107.94 153. A(C 16,C 17,C 18) 110.35 -0.000224 0.03 110.37 154. A(C 18,C 17,H 49) 110.03 -0.000051 0.02 110.05 155. A(C 16,C 17,H 49) 109.47 0.000280 -0.04 109.43 156. A(C 18,C 17,H 48) 110.07 0.000148 -0.03 110.03 157. A(H 48,C 17,H 49) 106.14 -0.000018 0.02 106.16 158. A(C 16,C 17,H 48) 110.70 -0.000124 0.01 110.72 159. A(C 6,C 18,C 17) 110.91 0.000070 -0.02 110.89 160. A(C 19,C 18,H 50) 107.42 0.000119 -0.01 107.41 161. A(C 17,C 18,H 50) 107.65 0.000207 0.01 107.66 162. A(C 6,C 18,H 50) 105.90 -0.000195 0.03 105.92 163. A(C 17,C 18,C 19) 112.47 -0.000473 -0.01 112.47 164. A(C 6,C 18,C 19) 112.10 0.000291 0.01 112.11 165. A(H 51,C 19,H 52) 105.62 -0.000009 0.02 105.64 166. A(C 18,C 19,H 52) 108.19 -0.000123 0.00 108.19 167. A(C 2,C 19,H 52) 109.17 0.000017 -0.00 109.16 168. A(C 18,C 19,H 51) 109.70 -0.000014 0.00 109.70 169. A(C 2,C 19,H 51) 109.28 0.000028 -0.01 109.28 170. A(C 2,C 19,C 18) 114.50 0.000093 -0.01 114.49 171. A(C 8,H 45,C 15) 62.76 0.001057 0.07 62.83 172. D(H 22,C 1,C 0,H 20) -179.43 0.000027 -0.02 -179.45 173. D(C 2,C 1,C 0,H 21) 178.25 0.000044 -0.16 178.09 174. D(H 22,C 1,C 0,H 21) 0.33 -0.000015 0.01 0.34 175. D(C 2,C 1,C 0,H 20) -1.51 0.000086 -0.19 -1.70 176. D(C 3,C 2,C 1,C 0) -76.78 0.000743 -1.99 -78.77 177. D(C 4,C 2,C 1,H 22) -137.51 0.000764 -2.14 -139.65 178. D(C 19,C 2,C 1,C 0) 163.31 0.000715 -1.93 161.38 179. D(C 4,C 2,C 1,C 0) 44.51 0.000708 -1.97 42.54 180. D(C 3,C 2,C 1,H 22) 101.19 0.000799 -2.16 99.03 181. D(H 24,C 3,C 2,C 19) -59.14 -0.000053 0.04 -59.10 182. D(H 24,C 3,C 2,C 4) 61.28 -0.000048 0.05 61.33 183. D(H 23,C 3,C 2,C 4) -178.00 -0.000045 0.04 -177.95 184. D(H 23,C 3,C 2,C 1) -56.73 0.000030 0.14 -56.59 185. D(H 24,C 3,C 2,C 1) -177.46 0.000026 0.15 -177.31 186. D(H 23,C 3,C 2,C 19) 61.59 -0.000050 0.03 61.62 187. D(H 26,C 4,C 2,C 19) 174.37 0.000002 -0.07 174.29 188. D(C 5,C 4,C 2,C 1) 171.26 -0.000122 -0.01 171.25 189. D(H 26,C 4,C 2,C 3) 52.75 -0.000007 -0.09 52.66 190. D(H 26,C 4,C 2,C 1) -67.14 -0.000097 -0.06 -67.20 191. D(C 5,C 4,C 2,C 19) 52.76 -0.000024 -0.03 52.74 192. D(C 5,C 4,C 2,C 3) -68.85 -0.000033 -0.05 -68.90 193. D(H 28,C 5,C 4,H 27) -56.82 0.000058 0.02 -56.80 194. D(H 28,C 5,C 4,H 26) 58.53 0.000015 0.02 58.55 195. D(C 6,C 5,C 4,H 27) 65.27 -0.000007 0.02 65.29 196. D(H 28,C 5,C 4,C 2) -179.09 -0.000031 0.02 -179.07 197. D(C 6,C 5,C 4,H 26) -179.37 -0.000050 0.02 -179.36 198. D(C 6,C 5,C 4,C 2) -57.00 -0.000096 0.01 -56.98 199. D(C 8,C 6,C 5,C 4) -177.86 0.000718 -0.30 -178.17 200. D(C 7,C 6,C 5,H 29) 170.76 -0.000313 -0.04 170.72 201. D(C 7,C 6,C 5,C 4) -67.60 -0.000287 -0.01 -67.62 202. D(C 7,C 6,C 5,H 28) 53.42 -0.000361 -0.03 53.39 203. D(C 8,C 6,C 5,H 29) 60.49 0.000691 -0.33 60.17 204. D(C 8,C 6,C 5,H 28) -56.85 0.000643 -0.31 -57.16 205. D(H 31,C 7,C 6,C 8) -41.02 0.000093 -0.31 -41.33 206. D(H 31,C 7,C 6,C 5) -161.36 -0.000031 -0.31 -161.66 207. D(H 30,C 7,C 6,C 18) -160.71 0.000258 -0.33 -161.04 208. D(H 30,C 7,C 6,C 8) 81.01 0.000229 -0.37 80.64 209. D(H 31,C 7,C 6,C 18) 77.26 0.000122 -0.27 76.99 210. D(H 30,C 7,C 6,C 5) -39.33 0.000105 -0.37 -39.70 211. D(C 15,C 8,C 6,C 7) 96.16 0.000431 -0.16 96.00 212. D(C 15,C 8,C 6,C 5) -147.27 0.000222 -0.02 -147.29 213. D(C 9,C 8,C 6,C 18) 154.97 0.000105 -0.08 154.89 214. D(C 9,C 8,C 6,C 7) -86.79 -0.000059 0.06 -86.73 215. D(C 9,C 8,C 6,C 5) 29.78 -0.000268 0.19 29.97 216. D(C 15,C 8,C 6,C 18) -22.08 0.000595 -0.30 -22.38 217. D(H 33,C 9,C 8,H 45) -165.34 0.000081 0.07 -165.27 218. D(H 33,C 9,C 8,C 15) -119.05 -0.000311 0.60 -118.46 219. D(H 33,C 9,C 8,C 6) 63.84 0.000161 0.39 64.23 220. D(C 10,C 9,C 8,H 45) -42.58 -0.000020 0.03 -42.55 221. D(C 10,C 9,C 8,C 15) 3.71 -0.000412 0.56 4.27 222. D(C 10,C 9,C 8,C 6) -173.40 0.000060 0.35 -173.05 223. D(H 35,C 10,C 9,H 33) -165.17 0.000168 -0.17 -165.35 224. D(H 35,C 10,C 9,C 8) 74.99 0.000362 -0.10 74.89 225. D(C 11,C 10,C 9,H 34) -169.76 0.000020 -0.16 -169.92 226. D(C 11,C 10,C 9,H 33) 73.11 -0.000052 -0.17 72.94 227. D(C 11,C 10,C 9,C 8) -46.73 0.000142 -0.10 -46.82 228. D(H 35,C 10,C 9,H 34) -48.05 0.000240 -0.17 -48.21 229. D(H 37,C 11,C 10,H 35) -176.72 0.000427 -0.13 -176.85 230. D(H 37,C 11,C 10,C 9) -55.90 -0.000004 -0.11 -56.01 231. D(H 37,C 11,C 10,H 36) 65.19 0.000151 -0.12 65.07 232. D(C 12,C 11,C 10,H 36) -174.16 -0.000077 -0.09 -174.26 233. D(C 12,C 11,C 10,H 35) -56.07 0.000199 -0.11 -56.17 234. D(C 12,C 11,C 10,C 9) 64.75 -0.000233 -0.09 64.67 235. D(C 14,C 12,C 11,H 38) -39.43 0.000240 -0.12 -39.56 236. D(C 14,C 12,C 11,H 37) -155.20 0.000179 -0.10 -155.30 237. D(C 14,C 12,C 11,C 10) 84.42 0.000004 -0.13 84.29 238. D(C 13,C 12,C 11,H 38) 80.17 -0.000014 -0.16 80.01 239. D(C 13,C 12,C 11,H 37) -35.59 -0.000074 -0.14 -35.74 240. D(C 13,C 12,C 11,C 10) -155.97 -0.000250 -0.17 -156.14 241. D(H 40,C 13,C 12,C 15) -49.05 0.000242 0.11 -48.95 242. D(H 40,C 13,C 12,C 14) -168.49 -0.000153 0.12 -168.37 243. D(H 40,C 13,C 12,C 11) 71.04 -0.000165 0.15 71.19 244. D(H 39,C 13,C 12,C 15) 74.09 0.000033 0.14 74.22 245. D(H 39,C 13,C 12,C 14) -45.34 -0.000363 0.15 -45.20 246. D(H 39,C 13,C 12,C 11) -165.81 -0.000375 0.17 -165.64 247. D(H 43,C 14,C 12,C 15) 67.83 -0.000338 -0.03 67.79 248. D(H 43,C 14,C 12,C 13) -173.15 0.000121 -0.07 -173.22 249. D(H 43,C 14,C 12,C 11) -54.83 0.000216 -0.12 -54.94 250. D(H 42,C 14,C 12,C 15) -53.45 -0.000226 -0.07 -53.53 251. D(H 42,C 14,C 12,C 13) 65.57 0.000233 -0.11 65.46 252. D(H 42,C 14,C 12,C 11) -176.11 0.000328 -0.16 -176.26 253. D(C 16,C 15,C 12,C 14) 66.89 0.000076 0.00 66.89 254. D(C 16,C 15,C 12,C 13) -52.63 0.000089 0.03 -52.60 255. D(C 8,C 15,C 12,C 14) -129.64 -0.000259 0.61 -129.02 256. D(C 8,C 15,C 12,C 13) 110.84 -0.000246 0.64 111.48 257. D(C 8,C 15,C 12,C 11) -7.02 -0.000393 0.66 -6.36 258. D(C 16,C 15,C 8,H 45) -97.61 -0.000644 0.49 -97.13 259. D(C 16,C 15,C 8,C 9) -172.71 0.000276 -0.24 -172.95 260. D(C 16,C 15,C 8,C 6) 4.31 -0.000214 -0.03 4.28 261. D(C 16,C 15,C 12,C 11) -170.49 -0.000058 0.05 -170.45 262. D(C 12,C 15,C 8,H 45) 99.72 -0.000035 -0.16 99.56 263. D(C 12,C 15,C 8,C 9) 24.62 0.000885 -0.89 23.73 264. D(C 12,C 15,C 8,C 6) -158.36 0.000395 -0.67 -159.03 265. D(H 46,C 16,C 15,H 45) 30.60 -0.000036 0.94 31.54 0.28 266. D(H 46,C 16,C 15,C 12) -89.97 -0.000902 1.03 -88.94 267. D(H 46,C 16,C 15,C 8) 106.50 -0.000568 0.41 106.91 268. D(C 17,C 16,C 15,H 45) -91.07 0.000151 0.89 -90.18 0.28 269. D(C 17,C 16,C 15,C 12) 148.36 -0.000714 0.99 149.35 270. D(C 17,C 16,C 15,C 8) -15.17 -0.000380 0.37 -14.80 271. D(H 48,C 17,C 16,H 47) 44.53 -0.000069 -0.30 44.24 272. D(H 48,C 17,C 16,H 46) 160.58 -0.000346 -0.30 160.28 273. D(H 48,C 17,C 16,C 15) -78.36 0.000296 -0.34 -78.70 274. D(C 18,C 17,C 16,H 47) 166.63 -0.000118 -0.31 166.32 275. D(C 18,C 17,C 16,H 46) -77.32 -0.000395 -0.31 -77.63 276. D(C 18,C 17,C 16,C 15) 43.74 0.000247 -0.35 43.38 277. D(C 19,C 18,C 17,H 49) 49.94 -0.000259 0.06 50.00 278. D(C 19,C 18,C 17,H 48) -66.69 -0.000294 0.05 -66.64 279. D(C 19,C 18,C 17,C 16) 170.84 -0.000088 0.04 170.87 280. D(C 6,C 18,C 17,H 49) 176.37 -0.000184 0.04 176.42 281. D(C 6,C 18,C 17,H 48) 59.74 -0.000220 0.04 59.78 282. D(C 6,C 18,C 17,C 16) -62.73 -0.000013 0.03 -62.70 283. D(C 19,C 18,C 6,C 8) 177.73 -0.000735 0.28 178.02 284. D(C 19,C 18,C 6,C 7) 67.54 0.000280 -0.02 67.52 285. D(C 19,C 18,C 6,C 5) -54.11 0.000092 -0.02 -54.13 286. D(C 17,C 18,C 6,C 8) 51.09 -0.000386 0.30 51.39 287. D(C 17,C 18,C 6,C 7) -59.10 0.000628 -0.00 -59.10 288. D(C 17,C 18,C 6,C 5) 179.25 0.000440 -0.00 179.24 289. D(C 2,C 19,C 18,H 50) -61.49 0.000045 0.03 -61.47 290. D(C 2,C 19,C 18,C 17) -179.77 -0.000011 0.03 -179.74 291. D(C 2,C 19,C 18,C 6) 54.44 0.000040 0.05 54.49 292. D(H 51,C 19,C 2,C 4) 71.77 0.000159 -0.03 71.74 293. D(H 51,C 19,C 2,C 3) -166.64 0.000075 -0.02 -166.65 294. D(H 51,C 19,C 2,C 1) -48.25 0.000134 -0.15 -48.40 295. D(C 18,C 19,C 2,C 4) -51.73 0.000089 -0.02 -51.75 296. D(C 18,C 19,C 2,C 3) 69.86 0.000005 -0.01 69.86 297. D(H 51,C 19,C 18,C 6) -68.84 -0.000053 0.07 -68.77 298. D(C 18,C 19,C 2,C 1) -171.74 0.000063 -0.14 -171.89 299. D(H 51,C 19,C 18,H 50) 175.23 -0.000048 0.04 175.27 300. D(H 51,C 19,C 18,C 17) 56.95 -0.000104 0.05 57.00 301. D(C 8,H 45,C 15,C 16) 117.38 0.000088 0.05 117.43 302. D(C 8,H 45,C 15,C 12) -117.27 -0.000198 -0.03 -117.30 303. D(C 15,H 45,C 8,C 9) 121.54 0.000450 -0.35 121.19 304. D(C 15,H 45,C 8,C 6) -107.82 0.000126 -0.38 -108.20 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 0.741 %) Internal coordinates : 0.000 s ( 0.015 %) B/P matrices and projection : 0.012 s ( 3.955 %) Hessian update/contruction : 0.272 s (90.017 %) Making the step : 0.012 s ( 4.002 %) Converting the step to Cartesian: 0.001 s ( 0.282 %) Storing new data : 0.000 s ( 0.017 %) Checking convergence : 0.000 s ( 0.015 %) Final printing : 0.003 s ( 0.955 %) Total time : 0.303 s Time for energy+gradient : 74.997 s Time for complete geometry iter : 1107.821 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.604981 -0.155430 -1.437516 C 4.491121 -0.884043 -1.413230 C 3.306893 -0.659406 -0.485462 C 3.661408 -1.241953 0.894258 C 2.981209 0.842052 -0.372733 C 1.675971 1.132022 0.371388 C 0.473889 0.423504 -0.281909 C 0.192183 1.051925 -1.689583 C -0.846901 0.702269 0.375802 C -1.047291 2.020271 1.050515 C -2.349995 2.138651 1.824311 C -3.488551 1.626783 0.959030 C -3.367777 0.126267 0.645537 C -4.153374 -0.136401 -0.650753 C -3.957175 -0.718057 1.780875 C -1.882087 -0.278445 0.418621 C -1.646359 -1.697164 -0.124744 C -0.406082 -1.837160 -0.996004 C 0.766751 -1.094009 -0.371762 C 2.086948 -1.383617 -1.083726 H 5.750912 0.710564 -0.785839 H 6.423625 -0.402152 -2.115264 H 4.412259 -1.745599 -2.086717 H 3.928520 -2.304813 0.804219 H 2.836015 -1.163324 1.618291 H 4.531079 -0.715419 1.311602 H 3.798880 1.363428 0.145889 H 2.937031 1.276030 -1.384544 H 1.517343 2.219867 0.388537 H 1.760900 0.800841 1.420215 H 0.321003 2.142114 -1.657325 H -0.814885 0.832007 -2.071182 H 0.913479 0.645140 -2.409565 H -0.988113 2.781004 0.249119 H -0.168859 2.208594 1.686180 H -2.276519 1.562994 2.763010 H -2.507315 3.183523 2.119874 H -3.487788 2.191587 0.011068 H -4.463775 1.808348 1.432460 H -4.343213 -1.201826 -0.830644 H -3.640829 0.287116 -1.528567 H -5.132753 0.355835 -0.568461 H -3.817238 -1.793584 1.598517 H -3.501911 -0.471526 2.752557 H -5.037575 -0.533371 1.859715 H -1.315885 -0.223313 1.460633 H -1.563840 -2.379752 0.734478 H -2.538884 -2.013990 -0.673293 H -0.597786 -1.454966 -2.010904 H -0.158957 -2.901486 -1.111687 H 0.869571 -1.445670 0.672306 H 1.997745 -1.124839 -2.152542 H 2.261998 -2.471423 -1.055053 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.591880 -0.293720 -2.716512 1 C 6.0000 0 12.011 8.486989 -1.670600 -2.670617 2 C 6.0000 0 12.011 6.249122 -1.246097 -0.917390 3 C 6.0000 0 12.011 6.919058 -2.346952 1.689902 4 C 6.0000 0 12.011 5.633669 1.591248 -0.704363 5 C 6.0000 0 12.011 3.167127 2.139212 0.701822 6 C 6.0000 0 12.011 0.895521 0.800306 -0.532730 7 C 6.0000 0 12.011 0.363173 1.987850 -3.192850 8 C 6.0000 0 12.011 -1.600411 1.327096 0.710163 9 C 6.0000 0 12.011 -1.979092 3.817759 1.985186 10 C 6.0000 0 12.011 -4.440846 4.041465 3.447447 11 C 6.0000 0 12.011 -6.592406 3.074175 1.812303 12 C 6.0000 0 12.011 -6.364177 0.238610 1.219889 13 C 6.0000 0 12.011 -7.848740 -0.257760 -1.229744 14 C 6.0000 0 12.011 -7.477976 -1.356932 3.365366 15 C 6.0000 0 12.011 -3.556629 -0.526185 0.791079 16 C 6.0000 0 12.011 -3.111168 -3.207175 -0.235732 17 C 6.0000 0 12.011 -0.767384 -3.471728 -1.882175 18 C 6.0000 0 12.011 1.448950 -2.067378 -0.702528 19 C 6.0000 0 12.011 3.943759 -2.614656 -2.047944 20 H 1.0000 0 1.008 10.867648 1.342771 -1.485021 21 H 1.0000 0 1.008 12.138892 -0.759957 -3.997270 22 H 1.0000 0 1.008 8.337962 -3.298704 -3.943324 23 H 1.0000 0 1.008 7.423827 -4.355465 1.519753 24 H 1.0000 0 1.008 5.359291 -2.198364 3.058127 25 H 1.0000 0 1.008 8.562499 -1.351946 2.478569 26 H 1.0000 0 1.008 7.178843 2.576506 0.275691 27 H 1.0000 0 1.008 5.550184 2.411347 -2.616408 28 H 1.0000 0 1.008 2.867362 4.194940 0.734228 29 H 1.0000 0 1.008 3.327619 1.513370 2.683818 30 H 1.0000 0 1.008 0.606608 4.048009 -3.131890 31 H 1.0000 0 1.008 -1.539910 1.572265 -3.913967 32 H 1.0000 0 1.008 1.726226 1.219137 -4.553419 33 H 1.0000 0 1.008 -1.867262 5.255337 0.470767 34 H 1.0000 0 1.008 -0.319098 4.173638 3.186418 35 H 1.0000 0 1.008 -4.301998 2.953630 5.221333 36 H 1.0000 0 1.008 -4.738138 6.015986 4.005981 37 H 1.0000 0 1.008 -6.590964 4.141500 0.020916 38 H 1.0000 0 1.008 -8.435312 3.417283 2.706956 39 H 1.0000 0 1.008 -8.207483 -2.271122 -1.569690 40 H 1.0000 0 1.008 -6.880169 0.542571 -2.888573 41 H 1.0000 0 1.008 -9.699497 0.672431 -1.074235 42 H 1.0000 0 1.008 -7.213535 -3.389382 3.020759 43 H 1.0000 0 1.008 -6.617652 -0.891055 5.201578 44 H 1.0000 0 1.008 -9.519637 -1.007926 3.514353 45 H 1.0000 0 1.008 -2.486662 -0.422000 2.760197 46 H 1.0000 0 1.008 -2.955230 -4.497080 1.387962 47 H 1.0000 0 1.008 -4.797795 -3.805890 -1.272339 48 H 1.0000 0 1.008 -1.129651 -2.749487 -3.800057 49 H 1.0000 0 1.008 -0.300386 -5.483013 -2.100784 50 H 1.0000 0 1.008 1.643252 -2.731920 1.270474 51 H 1.0000 0 1.008 3.775191 -2.125638 -4.067715 52 H 1.0000 0 1.008 4.274557 -4.670313 -1.993761 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331222004919 0.00000000 0.00000000 C 2 1 0 1.521055972716 125.57229410 0.00000000 C 3 2 1 1.539047767726 108.15368312 281.22541445 C 3 2 1 1.540504675859 110.68152865 42.54087025 C 5 3 2 1.530178230408 113.61686328 171.24937212 C 6 5 3 1.540712993350 111.84967438 303.01717531 C 7 6 5 1.567105557976 109.67764118 292.38409228 C 7 6 5 1.501592716199 114.53008525 181.83477260 C 9 7 6 1.494163022157 118.65373338 29.97289288 C 10 9 7 1.519806056144 114.42964755 186.95006704 C 11 10 9 1.518891256129 109.03960964 313.17617069 C 12 11 10 1.537664572917 112.71373380 64.66729384 C 13 12 11 1.538351296062 107.35591929 203.86055593 C 13 12 11 1.532731338746 110.87525775 84.29511334 C 9 7 6 1.426619466826 121.58598787 212.70853996 C 16 9 7 1.537392880806 120.83097053 4.28352965 C 17 16 9 1.522162849547 114.33720571 345.19631655 C 18 17 16 1.522329927765 110.37360882 43.38442460 C 19 18 17 1.527639793582 112.46674342 170.87254648 H 1 2 3 1.093582867520 122.28990049 358.29819975 H 1 2 3 1.091050910178 121.02265870 178.08906260 H 2 1 3 1.096395203149 118.62471965 182.24841741 H 4 3 2 1.099602893625 110.39023606 303.40527127 H 4 3 2 1.100763961613 112.94839944 182.68828823 H 4 3 2 1.098973773442 109.96090065 61.94358178 H 5 3 2 1.099721998164 109.84030262 292.80382009 H 5 3 2 1.101838904143 108.97542752 48.55747825 H 6 5 3 1.099482653551 108.55087136 180.92854836 H 6 5 3 1.103146595638 109.86408427 64.17164771 H 8 7 6 1.098247221077 110.52372143 320.30321510 H 8 7 6 1.099166964172 113.34825407 198.33638320 H 8 7 6 1.097323053597 108.81757177 78.82213657 H 10 9 7 1.106549908433 105.79632328 64.22585112 H 10 9 7 1.100534476600 107.74123469 312.38646350 H 11 10 9 1.103602036293 109.59485759 74.88550005 H 11 10 9 1.097207128815 109.52558964 190.88623298 H 12 11 10 1.103464861444 108.44458337 303.99079918 H 12 11 10 1.099164692896 111.34818433 186.98050723 H 14 13 12 1.097055746185 113.10187315 194.36026175 H 14 13 12 1.101193545558 111.61425009 71.18991201 H 14 13 12 1.099204722410 108.38848621 312.88170559 H 15 13 12 1.099815216493 111.52768077 183.73626270 H 15 13 12 1.101003043131 111.80014830 305.05562897 H 15 13 12 1.098903955266 109.79334695 64.64215977 H 16 9 7 1.187187200447 69.41178705 101.40955208 H 17 16 9 1.100453703219 107.93510702 106.90845108 H 17 16 9 1.094479538070 108.61658878 221.22202562 H 18 17 16 1.101291714364 110.71551544 281.30123371 H 18 17 16 1.098746160747 109.42777198 164.62956405 H 19 18 17 1.106487494605 107.66003622 52.74399162 H 20 19 18 1.103309283210 109.70322403 56.99731168 H 20 19 18 1.102174331944 108.19419182 302.22189917 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515645012747 0.00000000 0.00000000 C 2 1 0 2.874379222798 125.57229410 0.00000000 C 3 2 1 2.908378788024 108.15368312 281.22541445 C 3 2 1 2.911131945398 110.68152865 42.54087025 C 5 3 2 2.891617791560 113.61686328 171.24937212 C 6 5 3 2.911525608405 111.84967438 303.01717531 C 7 6 5 2.961400327521 109.67764118 292.38409228 C 7 6 5 2.837598998308 114.53008525 181.83477260 C 9 7 6 2.823558911308 118.65373338 29.97289288 C 10 9 7 2.872017222786 114.42964755 186.95006704 C 11 10 9 2.870288501292 109.03960964 313.17617069 C 12 11 10 2.905764928646 112.71373380 64.66729384 C 13 12 11 2.907062647320 107.35591929 203.86055593 C 13 12 11 2.896442467108 110.87525775 84.29511334 C 9 7 6 2.695920089622 121.58598787 212.70853996 C 16 9 7 2.905251504963 120.83097053 4.28352965 C 17 16 9 2.876470916874 114.33720571 345.19631655 C 18 17 16 2.876786648947 110.37360882 43.38442460 C 19 18 17 2.886820841150 112.46674342 170.87254648 H 1 2 3 2.066572124360 122.28990049 358.29819975 H 1 2 3 2.061787418402 121.02265870 178.08906260 H 2 1 3 2.071886668497 118.62471965 182.24841741 H 4 3 2 2.077948325019 110.39023606 303.40527127 H 4 3 2 2.080142425539 112.94839944 182.68828823 H 4 3 2 2.076759460167 109.96090065 61.94358178 H 5 3 2 2.078173399979 109.84030262 292.80382009 H 5 3 2 2.082173772531 108.97542752 48.55747825 H 6 5 3 2.077721104208 108.55087136 180.92854836 H 6 5 3 2.084644951324 109.86408427 64.17164771 H 8 7 6 2.075386475175 110.52372143 320.30321510 H 8 7 6 2.077124537739 113.34825407 198.33638320 H 8 7 6 2.073640051737 108.81757177 78.82213657 H 10 9 7 2.091076280454 105.79632328 64.22585112 H 10 9 7 2.079708761712 107.74123469 312.38646350 H 11 10 9 2.085505609432 109.59485759 74.88550005 H 11 10 9 2.073420985646 109.52558964 190.88623298 H 12 11 10 2.085246386535 108.44458337 303.99079918 H 12 11 10 2.077120245648 111.34818433 186.98050723 H 14 13 12 2.073134913933 113.10187315 194.36026175 H 14 13 12 2.080954221547 111.61425009 71.18991201 H 14 13 12 2.077195890469 108.38848621 312.88170559 H 15 13 12 2.078349557091 111.52768077 183.73626270 H 15 13 12 2.080594224132 111.80014830 305.05562897 H 15 13 12 2.076627522936 109.79334695 64.64215977 H 16 9 7 2.243458678542 69.41178705 101.40955208 H 17 16 9 2.079556122144 107.93510702 106.90845108 H 17 16 9 2.068266586133 108.61658878 221.22202562 H 18 17 16 2.081139733705 110.71551544 281.30123371 H 18 17 16 2.076329334509 109.42777198 164.62956405 H 19 18 17 2.090958335413 107.66003622 52.74399162 H 20 19 18 2.084952386279 109.70322403 56.99731168 H 20 19 18 2.082807639211 108.19419182 302.22189917 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19162 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43567 la=0 lb=0: 6656 shell pairs la=1 lb=0: 7331 shell pairs la=1 lb=1: 2038 shell pairs la=2 lb=0: 1946 shell pairs la=2 lb=1: 1047 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1736.435837688099 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.745e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.009 sec Total time needed ... 0.033 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554505 Total number of batches ... 8688 Average number of points per batch ... 63 Average number of grid points per atom ... 10462 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57790 Total number of batches ... 484 Average number of points per batch ... 119 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124948 Total number of batches ... 1005 Average number of points per batch ... 124 Average number of grid points per atom ... 2358 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243084 Total number of batches ... 1925 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.3 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7700173226280640 0.00e+00 3.99e-05 2.22e-03 9.06e-03 0.700 5.6 2 -780.7701892619475075 -1.72e-04 3.64e-05 2.16e-03 7.53e-03 0.700 2.1 ***Turning on AO-DIIS*** 3 -780.7703349863218136 -1.46e-04 3.32e-05 2.11e-03 6.03e-03 0.700 2.0 4 -780.7704510530807056 -1.16e-04 9.00e-05 5.79e-03 4.57e-03 0.000 2.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7707858112557915 -3.35e-04 1.04e-05 5.10e-04 5.83e-04 2.2 *** Restarting incremental Fock matrix formation *** 6 -780.7707892020093823 -3.39e-06 6.53e-06 2.46e-04 1.26e-04 5.5 7 -780.7707900659279403 -8.64e-07 3.58e-06 1.37e-04 4.05e-05 2.9 8 -780.7707901725912052 -1.07e-07 1.27e-06 3.23e-05 9.51e-06 2.7 9 -780.7707901927728926 -2.02e-08 5.44e-07 1.36e-05 5.93e-06 2.4 10 -780.7707902162051141 -2.34e-08 1.13e-07 3.57e-06 7.47e-07 2.1 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.696 sec) Old exchange energy : -62.126163918 Eh New exchange energy : -62.126121516 Eh Exchange energy change after final integration : 0.000042403 Eh Total energy after final integration : -780.770747813 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77074781330248 Eh -21245.85217 eV Components: Nuclear Repulsion : 1736.43583768809913 Eh 47250.82133 eV Electronic Energy : -2517.20662790430424 Eh -68496.67465 eV One Electron Energy: -4481.89584511553585 Eh -121958.58620 eV Two Electron Energy: 1964.68921721123161 Eh 53461.91155 eV Virial components: Potential Energy : -1551.98830743694953 Eh -42231.74887 eV Kinetic Energy : 771.21755962364716 Eh 20985.89670 eV Virial Ratio : 2.01238715077276 DFT components: N(Alpha) : 76.000032246344 electrons N(Beta) : 76.000032246344 electrons N(Total) : 152.000064492688 electrons E(XC) : -58.015637009232 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.3432e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5718e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.1330e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 5.8257e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 7.4673e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.5483e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 37 sec Finished LeanSCF after 39.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 100.3 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1593, -0.0017, -0.0446) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.770747813302 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.1 sec) XC gradient ... done ( 5.1 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000388439 -0.000717478 0.000696108 2 C : -0.000209205 0.000315319 -0.000629173 3 C : 0.000083811 -0.000625652 0.000536575 4 C : 0.000232120 0.000516078 0.000163065 5 C : -0.000342277 0.000061484 -0.000575014 6 C : 0.000201675 0.000252786 0.000090766 7 C : -0.000385974 -0.001178155 0.002817371 8 C : -0.001449718 0.000710390 -0.000395603 9 C : -0.002541199 -0.001913064 0.000569546 10 C : -0.000785766 -0.002990781 0.001059524 11 C : 0.000078869 0.000383502 -0.000126855 12 C : 0.000062030 -0.001067907 -0.000785752 13 C : -0.001339774 -0.000039547 -0.001703937 14 C : -0.000377979 0.000456062 0.001041199 15 C : -0.000319046 0.000789987 -0.000688730 16 C : 0.005475208 0.003679448 0.006182329 17 C : -0.000511915 -0.002484847 0.000116278 18 C : -0.000975275 -0.000179581 -0.000011606 19 C : 0.000138490 0.000128928 0.000184001 20 C : 0.000061849 -0.000103196 0.000324256 21 H : 0.000005003 0.000014593 0.000105831 22 H : -0.000008387 0.000001219 -0.000017609 23 H : -0.000328305 0.000533570 -0.000653061 24 H : -0.000025804 0.000010108 -0.000006789 25 H : -0.000024315 0.000039376 0.000015494 26 H : 0.000033160 0.000003700 -0.000020548 27 H : 0.000011633 0.000004926 -0.000025010 28 H : 0.000043000 0.000063803 0.000034500 29 H : -0.000068453 0.000010972 0.000057823 30 H : 0.000093029 -0.000145360 -0.000141479 31 H : 0.000119690 0.000008137 -0.000016906 32 H : 0.000045609 0.000256872 -0.000032631 33 H : 0.000075458 -0.000291808 0.000286161 34 H : 0.000067320 0.000234504 -0.000358701 35 H : 0.000504833 -0.000330801 -0.000023488 36 H : 0.000652884 0.000346854 0.000130457 37 H : 0.000023608 -0.000057877 0.000292140 38 H : 0.000041341 -0.000348018 -0.000331856 39 H : 0.000089540 0.000017526 0.000181802 40 H : 0.000085380 -0.000036529 -0.000153961 41 H : 0.000102065 0.000095196 0.000136716 42 H : -0.000161339 -0.000269388 -0.000285525 43 H : 0.000152036 -0.000084814 -0.000055529 44 H : -0.000034797 0.000021635 0.000084043 45 H : -0.000084612 -0.000152230 0.000166058 46 H : -0.000017622 0.004278733 -0.006867306 47 H : 0.000844783 -0.000236413 -0.000761979 48 H : 0.000348370 -0.000155514 -0.000360642 49 H : -0.000250925 0.000119354 0.000066510 50 H : 0.000179839 0.000101398 -0.000249148 51 H : -0.000006741 0.000170133 -0.000043724 52 H : 0.000064822 -0.000238629 -0.000036972 53 H : -0.000056468 0.000020998 0.000020984 Difference to translation invariance: : -0.0000000001 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000984402 -0.0004031249 0.0003198911 Norm of the Cartesian gradient ... 0.0143402776 RMS gradient ... 0.0011372580 MAX gradient ... 0.0068673060 ------- TIMINGS ------- Total SCF gradient time .... 23.084 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.150 sec ( 0.6%) RI-J Coulomb gradient .... 0.690 sec ( 3.0%) COSX gradient .... 17.101 sec ( 74.1%) XC gradient .... 5.141 sec ( 22.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 108.7 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 53 Number of internal coordinates .... 304 Current Energy .... -780.770747813 Eh Current gradient norm .... 0.014340278 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.003525089 -0.002215948 0.001541745 0.002210607 0.002824692 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00352509 and components: 1. 0.00016844 2. 0.00226710 3. -0.00031756 4. 0.00187061 5. 0.00121538 6. 0.00385679 7. -0.02891327 8. 0.05216821 9. 0.02589823 10. 0.00014759 11. -0.00406916 12. -0.00091591 13. 0.00704179 14. 0.00393450 15. -0.03504461 16. -0.03305028 17. -0.01888317 18. -0.00245946 19. -0.00059245 20. -0.00117417 21. -0.00105474 22. -0.00053421 23. 0.00079499 24. -0.00001703 25. 0.00015127 26. -0.00004197 27. -0.00014937 28. -0.00008370 29. 0.00027601 30. -0.00070862 31. -0.00039376 32. 0.00095393 33. 0.00175235 34. -0.00054544 35. -0.00093397 36. -0.00276085 37. -0.00684716 38. 0.00058292 39. 0.00013998 40. -0.00091811 41. -0.00006413 42. -0.00021718 43. -0.00043264 44. -0.00074983 45. -0.00095319 46. -0.00032451 47. -0.00010395 48. 0.14953235 49. -0.46144994 50. 0.00251953 51. -0.00004231 52. -0.00106990 53. -0.00010418 54. 0.00219314 55. -0.00079577 56. 0.00023960 57. 0.00058607 58. 0.00185508 59. -0.00244529 60. 0.00575267 61. -0.00707973 62. 0.00160246 63. -0.00067540 64. -0.00065777 65. -0.00465873 66. 0.00377513 67. -0.00118546 68. 0.00344294 69. -0.00241693 70. -0.00033916 71. 0.00156686 72. -0.00007984 73. 0.00089880 74. 0.00030087 75. 0.00311189 76. 0.00009229 77. 0.00246510 78. -0.00289943 79. -0.00163887 80. -0.00140950 81. -0.00150693 82. 0.00038123 83. -0.00429938 84. -0.00008021 85. 0.00549276 86. -0.00004086 87. -0.01697943 88. 0.00709185 89. -0.01626757 90. 0.05640667 91. -0.02452506 92. 0.00108198 93. -0.01612750 94. 0.02605804 95. -0.00537620 96. -0.01465888 97. 0.00433146 98. 0.00537511 99. -0.01325375 100. 0.14745021 101. 0.05516142 102. -0.13345989 103. -0.01072361 104. 0.02686150 105. -0.00818111 106. -0.01715695 107. 0.01719222 108. 0.01221950 109. -0.00072465 110. 0.00000347 111. 0.00758108 112. -0.00381868 113. -0.00181843 114. 0.00078407 115. 0.00061529 116. -0.00369820 117. 0.00372013 118. 0.00166202 119. -0.00531511 120. -0.00074072 121. -0.00318362 122. 0.00372990 123. 0.00434597 124. -0.00657698 125. 0.01506699 126. -0.02189313 127. 0.00953114 128. -0.00164767 129. 0.00359499 130. 0.00025991 131. -0.00674643 132. 0.00319815 133. -0.00009216 134. -0.00011740 135. -0.00102500 136. -0.00073703 137. -0.00617635 138. 0.00214635 139. 0.00098031 140. 0.00466951 141. -0.01498389 142. 0.00826918 143. 0.07577032 144. -0.25469468 145. 0.01465141 146. 0.03268676 147. 0.00208863 148. 0.00042803 149. 0.01382571 150. -0.01368323 151. 0.00133925 152. -0.00424001 153. -0.01369337 154. 0.00507359 155. -0.00293786 156. 0.00650356 157. 0.00425175 158. 0.00158100 159. -0.00147955 160. -0.00634725 161. -0.00605998 162. 0.00326999 163. 0.00494965 164. 0.00484726 165. 0.00162834 166. 0.00239719 167. -0.00036559 168. -0.00000145 169. 0.00330829 170. -0.00636508 171. 0.10724446 172. 0.00037348 173. 0.00923514 174. -0.00073677 175. 0.01034539 176. 0.10767186 177. 0.11607639 178. 0.10498084 179. 0.10640999 180. 0.11733826 181. -0.00697984 182. -0.00903875 183. -0.00687931 184. -0.01060904 185. -0.01276849 186. -0.00482039 187. -0.00426006 188. -0.00680401 189. -0.00194059 190. -0.00320802 191. -0.00785606 192. -0.00553658 193. 0.00171550 194. 0.00088009 195. -0.00286888 196. 0.00108837 197. -0.00370429 198. -0.00349600 199. -0.04242199 200. 0.01025438 201. 0.01414699 202. 0.00789666 203. -0.04631461 204. -0.04867233 205. -0.03428893 206. -0.03552981 207. -0.03368871 208. -0.04849803 209. -0.01947961 210. -0.04973891 211. -0.00466082 212. 0.02005049 213. 0.02913075 214. 0.06154727 215. 0.08625857 216. -0.03707733 217. -0.04948476 218. 0.15211488 219. 0.08844086 220. -0.05555269 221. 0.14604695 222. 0.08237293 223. -0.02149482 224. -0.01517652 225. -0.01463264 226. -0.02472696 227. -0.01840866 228. -0.01140050 229. -0.02248360 230. -0.02173940 231. -0.01813351 232. -0.01721870 233. -0.02156879 234. -0.02082459 235. -0.02953456 236. -0.02690422 237. -0.03181081 238. -0.03308555 239. -0.03045521 240. -0.03536181 241. 0.01234114 242. 0.00811973 243. 0.00773865 244. 0.01640928 245. 0.01218787 246. 0.01180679 247. 0.00354403 248. -0.01506642 249. -0.02154757 250. -0.00321150 251. -0.02182195 252. -0.02830309 253. -0.04858979 254. -0.04241360 255. 0.16289874 256. 0.16907493 257. 0.18492009 258. 0.16293944 259. -0.01789741 260. 0.04783912 261. -0.02656843 262. -0.05795902 263. -0.23879587 264. -0.17305934 265. 0.26272468 266. 0.17169992 267. -0.04224525 268. 0.26382758 269. 0.17280283 270. -0.04114235 271. 0.01629134 272. 0.02747719 273. 0.02328937 274. 0.01628582 275. 0.02747167 276. 0.02328385 277. -0.02049120 278. -0.03251240 279. -0.02971171 280. -0.01134023 281. -0.02336143 282. -0.02056074 283. 0.03473655 284. -0.02903248 285. -0.02336273 286. 0.02554778 287. -0.03822126 288. -0.03255151 289. 0.01578461 290. 0.02440963 291. 0.01855412 292. 0.00226695 293. 0.00026947 294. 0.00625674 295. 0.00428517 296. 0.00228769 297. 0.01882501 298. 0.00827496 299. 0.01605551 300. 0.02468053 301. -0.01647537 302. 0.02962835 303. -0.06879669 304. -0.12846600 Lambda that maximizes along the TS mode: 0.00035146 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00082800 step = -0.05138794 In cycle 2: lambdaN = -0.00044248 step = -0.00038552 In cycle 3: lambdaN = -0.00040192 step = -0.00004056 In cycle 4: lambdaN = -0.00040174 step = -0.00000019 In cycle 5: lambdaN = -0.00040174 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0517 fct2 99990.0522 fct3 0.0000 lambda1 -0.0522 lambda2 -99990.0522 Using lambda anyway Hessian diagonal increased by 0.0024 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00110914 and components: 1. 0.00016844 2. 0.00226710 3. -0.00031756 4. 0.00187061 5. 0.00121538 6. 0.00385679 7. -0.02891327 8. 0.05216821 9. 0.02589823 10. 0.00014759 11. -0.00406916 12. -0.00091591 13. 0.00704179 14. 0.00393450 15. -0.03504461 16. -0.03305028 17. -0.01888317 18. -0.00245946 19. -0.00059245 20. -0.00117417 21. -0.00105474 22. -0.00053421 23. 0.00079499 24. -0.00001703 25. 0.00015127 26. -0.00004197 27. -0.00014937 28. -0.00008370 29. 0.00027601 30. -0.00070862 31. -0.00039376 32. 0.00095393 33. 0.00175235 34. -0.00054544 35. -0.00093397 36. -0.00276085 37. -0.00684716 38. 0.00058292 39. 0.00013998 40. -0.00091811 41. -0.00006413 42. -0.00021718 43. -0.00043264 44. -0.00074983 45. -0.00095319 46. -0.00032451 47. -0.00010395 48. 0.14953235 49. -0.46144994 50. 0.00251953 51. -0.00004231 52. -0.00106990 53. -0.00010418 54. 0.00219314 55. -0.00079577 56. 0.00023960 57. 0.00058607 58. 0.00185508 59. -0.00244529 60. 0.00575267 61. -0.00707973 62. 0.00160246 63. -0.00067540 64. -0.00065777 65. -0.00465873 66. 0.00377513 67. -0.00118546 68. 0.00344294 69. -0.00241693 70. -0.00033916 71. 0.00156686 72. -0.00007984 73. 0.00089880 74. 0.00030087 75. 0.00311189 76. 0.00009229 77. 0.00246510 78. -0.00289943 79. -0.00163887 80. -0.00140950 81. -0.00150693 82. 0.00038123 83. -0.00429938 84. -0.00008021 85. 0.00549276 86. -0.00004086 87. -0.01697943 88. 0.00709185 89. -0.01626757 90. 0.05640667 91. -0.02452506 92. 0.00108198 93. -0.01612750 94. 0.02605804 95. -0.00537620 96. -0.01465888 97. 0.00433146 98. 0.00537511 99. -0.01325375 100. 0.14745021 101. 0.05516142 102. -0.13345989 103. -0.01072361 104. 0.02686150 105. -0.00818111 106. -0.01715695 107. 0.01719222 108. 0.01221950 109. -0.00072465 110. 0.00000347 111. 0.00758108 112. -0.00381868 113. -0.00181843 114. 0.00078407 115. 0.00061529 116. -0.00369820 117. 0.00372013 118. 0.00166202 119. -0.00531511 120. -0.00074072 121. -0.00318362 122. 0.00372990 123. 0.00434597 124. -0.00657698 125. 0.01506699 126. -0.02189313 127. 0.00953114 128. -0.00164767 129. 0.00359499 130. 0.00025991 131. -0.00674643 132. 0.00319815 133. -0.00009216 134. -0.00011740 135. -0.00102500 136. -0.00073703 137. -0.00617635 138. 0.00214635 139. 0.00098031 140. 0.00466951 141. -0.01498389 142. 0.00826918 143. 0.07577032 144. -0.25469468 145. 0.01465141 146. 0.03268676 147. 0.00208863 148. 0.00042803 149. 0.01382571 150. -0.01368323 151. 0.00133925 152. -0.00424001 153. -0.01369337 154. 0.00507359 155. -0.00293786 156. 0.00650356 157. 0.00425175 158. 0.00158100 159. -0.00147955 160. -0.00634725 161. -0.00605998 162. 0.00326999 163. 0.00494965 164. 0.00484726 165. 0.00162834 166. 0.00239719 167. -0.00036559 168. -0.00000145 169. 0.00330829 170. -0.00636508 171. 0.10724446 172. 0.00037348 173. 0.00923514 174. -0.00073677 175. 0.01034539 176. 0.10767186 177. 0.11607639 178. 0.10498084 179. 0.10640999 180. 0.11733826 181. -0.00697984 182. -0.00903875 183. -0.00687931 184. -0.01060904 185. -0.01276849 186. -0.00482039 187. -0.00426006 188. -0.00680401 189. -0.00194059 190. -0.00320802 191. -0.00785606 192. -0.00553658 193. 0.00171550 194. 0.00088009 195. -0.00286888 196. 0.00108837 197. -0.00370429 198. -0.00349600 199. -0.04242199 200. 0.01025438 201. 0.01414699 202. 0.00789666 203. -0.04631461 204. -0.04867233 205. -0.03428893 206. -0.03552981 207. -0.03368871 208. -0.04849803 209. -0.01947961 210. -0.04973891 211. -0.00466082 212. 0.02005049 213. 0.02913075 214. 0.06154727 215. 0.08625857 216. -0.03707733 217. -0.04948476 218. 0.15211488 219. 0.08844086 220. -0.05555269 221. 0.14604695 222. 0.08237293 223. -0.02149482 224. -0.01517652 225. -0.01463264 226. -0.02472696 227. -0.01840866 228. -0.01140050 229. -0.02248360 230. -0.02173940 231. -0.01813351 232. -0.01721870 233. -0.02156879 234. -0.02082459 235. -0.02953456 236. -0.02690422 237. -0.03181081 238. -0.03308555 239. -0.03045521 240. -0.03536181 241. 0.01234114 242. 0.00811973 243. 0.00773865 244. 0.01640928 245. 0.01218787 246. 0.01180679 247. 0.00354403 248. -0.01506642 249. -0.02154757 250. -0.00321150 251. -0.02182195 252. -0.02830309 253. -0.04858979 254. -0.04241360 255. 0.16289874 256. 0.16907493 257. 0.18492009 258. 0.16293944 259. -0.01789741 260. 0.04783912 261. -0.02656843 262. -0.05795902 263. -0.23879587 264. -0.17305934 265. 0.26272468 266. 0.17169992 267. -0.04224525 268. 0.26382758 269. 0.17280283 270. -0.04114235 271. 0.01629134 272. 0.02747719 273. 0.02328937 274. 0.01628582 275. 0.02747167 276. 0.02328385 277. -0.02049120 278. -0.03251240 279. -0.02971171 280. -0.01134023 281. -0.02336143 282. -0.02056074 283. 0.03473655 284. -0.02903248 285. -0.02336273 286. 0.02554778 287. -0.03822126 288. -0.03255151 289. 0.01578461 290. 0.02440963 291. 0.01855412 292. 0.00226695 293. 0.00026947 294. 0.00625674 295. 0.00428517 296. 0.00228769 297. 0.01882501 298. 0.00827496 299. 0.01605551 300. 0.02468053 301. -0.01647537 302. 0.02962835 303. -0.06879669 304. -0.12846600 Lambda that maximizes along the TS mode: 0.00073772 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00021706 step = 0.00021706 In cycle 2: lambdaN = -0.00067347 step = 0.00045640 In cycle 3: lambdaN = -0.00146067 step = 0.00078721 In cycle 4: lambdaN = -0.00208679 step = 0.00062612 In cycle 5: lambdaN = -0.00219114 step = 0.00010434 In cycle 6: lambdaN = -0.00219266 step = 0.00000153 In cycle 7: lambdaN = -0.00219266 step = 0.00000000 Lambda that minimizes along all other modes: -0.00219266 Calculated stepsize too large ( 0.9535 > 0.1000). Scaled with 0.1049. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0057353933 Transforming coordinates: Iter 0: RMS(Cart)= 0.0193051640 RMS(Int)= 0.0057343567 done Storing new coordinates .... done The predicted energy change is .... -0.000161197 Previously predicted energy change .... -0.000279282 Actually observed energy change .... -0.000276817 Ratio of predicted to observed change .... 0.991173601 New trust radius .... 0.150000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002768166 0.0000050000 NO RMS gradient 0.0005507920 0.0001000000 NO MAX gradient 0.0050871965 0.0003000000 NO RMS step 0.0057353933 0.0020000000 NO MAX step 0.0285976190 0.0040000000 NO ........................................................ Max(Bonds) 0.0151 Max(Angles) 0.97 Max(Dihed) 1.39 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3312 -0.000079 -0.0000 1.3312 2. B(C 2,C 1) 1.5211 0.000167 -0.0003 1.5207 3. B(C 3,C 2) 1.5390 -0.000034 0.0001 1.5391 4. B(C 4,C 2) 1.5405 0.000061 -0.0003 1.5402 5. B(C 5,C 4) 1.5302 0.000204 -0.0000 1.5302 6. B(C 6,C 5) 1.5407 0.000376 0.0002 1.5409 7. B(C 7,C 6) 1.5671 0.000634 -0.0017 1.5654 8. B(C 8,C 6) 1.5016 -0.001865 0.0025 1.5041 9. B(C 9,C 8) 1.4942 -0.002282 0.0012 1.4954 10. B(C 10,C 9) 1.5198 -0.000650 0.0001 1.5199 11. B(C 11,C 10) 1.5189 0.000789 -0.0003 1.5186 12. B(C 12,C 11) 1.5377 -0.001230 0.0001 1.5378 13. B(C 13,C 12) 1.5384 -0.000489 0.0004 1.5388 14. B(C 14,C 12) 1.5327 -0.000571 0.0003 1.5331 15. B(C 15,C 8) 1.4266 -0.002613 -0.0009 1.4258 16. B(C 15,C 12) 1.5565 0.001086 -0.0014 1.5550 17. B(C 16,C 15) 1.5374 0.002670 -0.0012 1.5362 18. B(C 17,C 16) 1.5222 -0.001219 0.0001 1.5223 19. B(C 18,C 17) 1.5223 0.000034 -0.0001 1.5222 20. B(C 18,C 6) 1.5481 0.000121 0.0001 1.5482 21. B(C 19,C 18) 1.5276 -0.000206 -0.0000 1.5276 22. B(C 19,C 2) 1.5397 -0.000321 0.0001 1.5398 23. B(H 20,C 0) 1.0936 0.000073 -0.0001 1.0935 24. B(H 21,C 0) 1.0911 0.000005 -0.0000 1.0910 25. B(H 22,C 1) 1.0964 0.000007 0.0001 1.0964 26. B(H 23,C 3) 1.0996 -0.000014 0.0000 1.0996 27. B(H 24,C 3) 1.1008 0.000030 0.0000 1.1008 28. B(H 25,C 3) 1.0990 0.000019 -0.0000 1.0990 29. B(H 26,C 4) 1.0997 -0.000001 0.0000 1.0997 30. B(H 27,C 4) 1.1018 -0.000008 -0.0000 1.1018 31. B(H 28,C 5) 1.0995 0.000021 -0.0000 1.0995 32. B(H 29,C 5) 1.1031 -0.000084 0.0001 1.1032 33. B(H 30,C 7) 1.0982 0.000022 0.0001 1.0983 34. B(H 31,C 7) 1.0992 -0.000082 -0.0000 1.0992 35. B(H 32,C 7) 1.0973 -0.000030 -0.0000 1.0973 36. B(H 33,C 9) 1.1065 0.000424 -0.0001 1.1064 37. B(H 34,C 9) 1.1005 0.000334 -0.0004 1.1001 38. B(H 35,C 10) 1.1036 -0.000025 0.0000 1.1036 39. B(H 36,C 10) 1.0972 0.000021 0.0000 1.0972 40. B(H 37,C 11) 1.1035 0.000106 -0.0001 1.1034 41. B(H 38,C 11) 1.0992 0.000002 -0.0000 1.0992 42. B(H 39,C 13) 1.0971 0.000044 -0.0000 1.0970 43. B(H 40,C 13) 1.1012 -0.000025 -0.0000 1.1012 44. B(H 41,C 13) 1.0992 0.000003 -0.0000 1.0992 45. B(H 42,C 14) 1.0998 0.000111 -0.0001 1.0997 46. B(H 43,C 14) 1.1010 0.000066 -0.0000 1.1010 47. B(H 44,C 14) 1.0989 0.000069 -0.0000 1.0989 48. B(H 45,C 15) 1.1872 -0.003281 0.0071 1.1943 49. B(H 45,C 8) 1.5012 -0.005087 -0.0151 1.4860 0.46 50. B(H 46,C 16) 1.1005 -0.000385 0.0002 1.1006 51. B(H 47,C 16) 1.0945 -0.000058 0.0000 1.0945 52. B(H 48,C 17) 1.1013 0.000024 -0.0001 1.1012 53. B(H 49,C 17) 1.0987 -0.000032 -0.0000 1.0987 54. B(H 50,C 18) 1.1065 -0.000096 0.0001 1.1066 55. B(H 51,C 19) 1.1033 -0.000024 -0.0000 1.1033 56. B(H 52,C 19) 1.1022 -0.000029 0.0000 1.1022 57. A(H 20,C 0,H 21) 116.69 0.000032 0.00 116.69 58. A(C 1,C 0,H 21) 121.02 0.000008 -0.01 121.01 59. A(C 1,C 0,H 20) 122.29 -0.000040 0.01 122.30 60. A(C 2,C 1,H 22) 115.77 0.000138 -0.08 115.69 61. A(C 0,C 1,C 2) 125.57 -0.000133 0.07 125.65 62. A(C 0,C 1,H 22) 118.62 -0.000004 0.01 118.63 63. A(C 4,C 2,C 19) 108.62 0.000031 0.01 108.63 64. A(C 3,C 2,C 4) 110.61 -0.000102 -0.00 110.61 65. A(C 1,C 2,C 4) 110.68 0.000067 0.08 110.76 66. A(C 1,C 2,C 3) 108.15 0.000085 -0.06 108.09 67. A(C 3,C 2,C 19) 110.66 0.000039 0.00 110.66 68. A(C 1,C 2,C 19) 108.08 -0.000120 -0.03 108.06 69. A(H 24,C 3,H 25) 108.02 0.000053 0.01 108.03 70. A(H 23,C 3,H 25) 107.58 -0.000018 0.00 107.58 71. A(H 23,C 3,H 24) 107.76 0.000020 -0.01 107.75 72. A(C 2,C 3,H 23) 110.39 -0.000025 0.01 110.40 73. A(C 2,C 3,H 25) 109.96 -0.000023 -0.02 109.94 74. A(C 2,C 3,H 24) 112.95 -0.000005 0.00 112.95 75. A(C 5,C 4,H 26) 108.36 0.000062 -0.03 108.34 76. A(C 2,C 4,H 27) 108.98 0.000074 -0.00 108.97 77. A(C 2,C 4,C 5) 113.62 -0.000054 0.01 113.63 78. A(C 2,C 4,H 26) 109.84 -0.000038 0.01 109.85 79. A(C 5,C 4,H 27) 109.74 0.000031 -0.00 109.74 80. A(H 26,C 4,H 27) 106.03 -0.000078 0.01 106.04 81. A(C 6,C 5,H 28) 110.43 -0.000044 -0.01 110.42 82. A(C 4,C 5,C 6) 111.85 0.000048 0.03 111.88 83. A(C 4,C 5,H 28) 108.55 -0.000043 -0.04 108.51 84. A(C 4,C 5,H 29) 109.86 -0.000004 0.00 109.87 85. A(C 6,C 5,H 29) 108.97 -0.000027 0.02 109.00 86. A(H 28,C 5,H 29) 107.06 0.000070 -0.01 107.05 87. A(C 5,C 6,C 18) 109.13 -0.000324 -0.09 109.04 88. A(C 7,C 6,C 18) 112.02 0.000215 0.04 112.06 89. A(C 8,C 6,C 18) 111.95 0.000440 -0.12 111.83 90. A(C 7,C 6,C 8) 99.26 -0.001038 0.36 99.62 91. A(C 5,C 6,C 8) 114.53 0.000495 -0.17 114.36 92. A(C 5,C 6,C 7) 109.68 0.000193 0.02 109.69 93. A(H 30,C 7,H 32) 108.07 0.000321 -0.09 107.98 94. A(C 6,C 7,H 32) 108.82 -0.000635 0.15 108.97 95. A(H 30,C 7,H 31) 108.44 -0.000117 -0.03 108.41 96. A(C 6,C 7,H 31) 113.35 0.000319 -0.09 113.26 97. A(C 6,C 7,H 30) 110.52 0.000064 0.02 110.54 98. A(H 31,C 7,H 32) 107.47 0.000056 0.03 107.51 99. A(C 6,C 8,C 15) 121.59 0.000103 -0.07 121.52 100. A(C 15,C 8,H 45) 47.76 -0.000015 0.61 48.37 101. A(C 9,C 8,H 45) 100.12 -0.000580 0.40 100.52 102. A(C 6,C 8,H 45) 118.48 0.000308 -0.67 117.82 103. A(C 6,C 8,C 9) 118.65 0.000003 -0.05 118.61 104. A(C 9,C 8,C 15) 119.70 -0.000125 0.13 119.84 105. A(C 8,C 9,C 10) 114.43 0.000749 -0.03 114.40 106. A(C 10,C 9,H 34) 112.13 0.000394 -0.10 112.03 107. A(H 33,C 9,H 34) 104.95 -0.000046 0.08 105.03 108. A(C 8,C 9,H 34) 107.74 -0.000597 0.11 107.85 109. A(C 10,C 9,H 33) 111.16 -0.000202 -0.00 111.16 110. A(C 8,C 9,H 33) 105.80 -0.000414 -0.04 105.76 111. A(C 9,C 10,C 11) 109.04 -0.000514 0.06 109.10 112. A(C 11,C 10,H 36) 111.52 0.000322 -0.03 111.49 113. A(H 35,C 10,H 36) 106.09 -0.000280 0.01 106.10 114. A(C 9,C 10,H 36) 109.53 0.000218 -0.01 109.52 115. A(C 11,C 10,H 35) 111.02 0.000589 -0.02 111.00 116. A(C 9,C 10,H 35) 109.59 -0.000332 -0.00 109.59 117. A(C 10,C 11,C 12) 112.71 -0.000195 0.02 112.73 118. A(H 37,C 11,H 38) 106.62 0.000121 -0.00 106.62 119. A(C 12,C 11,H 38) 108.58 0.000096 -0.04 108.55 120. A(C 10,C 11,H 38) 111.35 -0.000112 0.00 111.35 121. A(C 12,C 11,H 37) 108.92 -0.000261 0.00 108.92 122. A(C 10,C 11,H 37) 108.44 0.000362 0.02 108.46 123. A(C 11,C 12,C 14) 110.88 0.000063 0.01 110.88 124. A(C 11,C 12,C 13) 107.36 0.000186 -0.03 107.32 125. A(C 14,C 12,C 15) 109.38 0.000250 0.05 109.43 126. A(C 13,C 12,C 15) 108.68 0.000361 -0.08 108.59 127. A(C 11,C 12,C 15) 111.00 -0.000555 0.07 111.07 128. A(C 13,C 12,C 14) 109.50 -0.000302 -0.02 109.48 129. A(H 39,C 13,H 41) 107.04 -0.000380 0.03 107.06 130. A(H 40,C 13,H 41) 107.59 0.000039 0.00 107.59 131. A(C 12,C 13,H 41) 108.39 0.000619 -0.05 108.34 132. A(H 39,C 13,H 40) 108.86 0.000054 0.02 108.89 133. A(C 12,C 13,H 40) 111.61 -0.000342 0.01 111.63 134. A(C 12,C 13,H 39) 113.10 0.000012 -0.01 113.09 135. A(H 43,C 14,H 44) 107.79 -0.000080 -0.00 107.79 136. A(H 42,C 14,H 44) 107.54 -0.000127 -0.01 107.53 137. A(C 12,C 14,H 44) 109.79 0.000368 -0.05 109.75 138. A(H 42,C 14,H 43) 108.22 0.000027 0.02 108.24 139. A(C 12,C 14,H 43) 111.80 0.000063 0.01 111.81 140. A(C 12,C 14,H 42) 111.53 -0.000258 0.03 111.56 141. A(C 16,C 15,H 45) 106.26 0.000974 -0.17 106.09 142. A(C 12,C 15,C 16) 115.97 -0.000953 0.05 116.02 143. A(C 12,C 15,H 45) 108.37 0.000526 0.19 108.57 144. A(C 8,C 15,H 45) 69.41 -0.000918 -0.97 68.44 0.25 145. A(C 8,C 15,C 16) 120.83 0.000439 0.06 120.89 146. A(C 8,C 15,C 12) 121.22 0.000420 0.16 121.38 147. A(H 46,C 16,H 47) 105.84 0.000242 -0.02 105.82 148. A(C 15,C 16,C 17) 114.34 -0.000796 0.07 114.41 149. A(C 17,C 16,H 47) 110.55 -0.000616 0.05 110.60 150. A(C 15,C 16,H 47) 108.62 0.000572 -0.07 108.54 151. A(C 17,C 16,H 46) 109.19 -0.000313 0.05 109.24 152. A(C 15,C 16,H 46) 107.94 0.001028 -0.09 107.85 153. A(C 16,C 17,C 18) 110.37 -0.000208 -0.01 110.36 154. A(C 18,C 17,H 49) 110.05 -0.000045 0.03 110.07 155. A(C 16,C 17,H 49) 109.43 0.000244 -0.03 109.39 156. A(C 18,C 17,H 48) 110.03 0.000137 -0.01 110.02 157. A(H 48,C 17,H 49) 106.16 -0.000018 0.02 106.18 158. A(C 16,C 17,H 48) 110.72 -0.000101 0.01 110.72 159. A(C 6,C 18,C 17) 110.89 0.000063 -0.01 110.88 160. A(C 19,C 18,H 50) 107.41 0.000103 -0.02 107.39 161. A(C 17,C 18,H 50) 107.66 0.000174 -0.01 107.65 162. A(C 6,C 18,H 50) 105.92 -0.000178 0.03 105.95 163. A(C 17,C 18,C 19) 112.47 -0.000417 0.00 112.47 164. A(C 6,C 18,C 19) 112.11 0.000270 0.01 112.12 165. A(H 51,C 19,H 52) 105.64 -0.000008 0.02 105.65 166. A(C 18,C 19,H 52) 108.19 -0.000113 0.01 108.21 167. A(C 2,C 19,H 52) 109.16 0.000014 -0.00 109.16 168. A(C 18,C 19,H 51) 109.70 0.000001 -0.00 109.70 169. A(C 2,C 19,H 51) 109.28 0.000022 0.01 109.28 170. A(C 2,C 19,C 18) 114.49 0.000076 -0.02 114.46 171. A(C 8,H 45,C 15) 62.83 0.000933 0.36 63.18 172. D(H 22,C 1,C 0,H 20) -179.45 0.000031 -0.02 -179.48 173. D(C 2,C 1,C 0,H 21) 178.09 0.000043 -0.09 178.00 174. D(H 22,C 1,C 0,H 21) 0.34 -0.000012 -0.00 0.34 175. D(C 2,C 1,C 0,H 20) -1.70 0.000086 -0.11 -1.81 176. D(C 3,C 2,C 1,C 0) -78.77 0.000817 -1.28 -80.05 177. D(C 4,C 2,C 1,H 22) -139.65 0.000838 -1.36 -141.01 178. D(C 19,C 2,C 1,C 0) 161.38 0.000790 -1.24 160.14 179. D(C 4,C 2,C 1,C 0) 42.54 0.000787 -1.27 41.27 180. D(C 3,C 2,C 1,H 22) 99.03 0.000868 -1.36 97.67 181. D(H 24,C 3,C 2,C 19) -59.10 -0.000051 0.00 -59.10 182. D(H 24,C 3,C 2,C 4) 61.33 -0.000054 0.01 61.34 183. D(H 23,C 3,C 2,C 4) -177.95 -0.000050 0.01 -177.94 184. D(H 23,C 3,C 2,C 1) -56.59 0.000025 0.07 -56.53 185. D(H 24,C 3,C 2,C 1) -177.31 0.000021 0.07 -177.24 186. D(H 23,C 3,C 2,C 19) 61.62 -0.000047 0.00 61.62 187. D(H 26,C 4,C 2,C 19) 174.29 0.000004 -0.09 174.20 188. D(C 5,C 4,C 2,C 1) 171.25 -0.000099 -0.05 171.20 189. D(H 26,C 4,C 2,C 3) 52.66 -0.000000 -0.10 52.56 190. D(H 26,C 4,C 2,C 1) -67.20 -0.000084 -0.07 -67.27 191. D(C 5,C 4,C 2,C 19) 52.74 -0.000011 -0.07 52.67 192. D(C 5,C 4,C 2,C 3) -68.90 -0.000016 -0.08 -68.98 193. D(H 28,C 5,C 4,H 27) -56.80 0.000046 0.04 -56.76 194. D(H 28,C 5,C 4,H 26) 58.55 0.000005 0.03 58.59 195. D(C 6,C 5,C 4,H 27) 65.29 -0.000006 0.01 65.30 196. D(H 28,C 5,C 4,C 2) -179.07 -0.000035 0.03 -179.04 197. D(C 6,C 5,C 4,H 26) -179.36 -0.000048 0.01 -179.35 198. D(C 6,C 5,C 4,C 2) -56.98 -0.000088 0.01 -56.97 199. D(C 8,C 6,C 5,C 4) -178.17 0.000622 -0.31 -178.47 200. D(C 7,C 6,C 5,H 29) 170.72 -0.000269 0.02 170.73 201. D(C 7,C 6,C 5,C 4) -67.62 -0.000261 0.06 -67.56 202. D(C 7,C 6,C 5,H 28) 53.39 -0.000313 0.02 53.41 203. D(C 8,C 6,C 5,H 29) 60.17 0.000614 -0.34 59.82 204. D(C 8,C 6,C 5,H 28) -57.16 0.000570 -0.34 -57.50 205. D(H 31,C 7,C 6,C 8) -41.33 0.000100 -0.34 -41.67 206. D(H 31,C 7,C 6,C 5) -161.66 -0.000009 -0.35 -162.01 207. D(H 30,C 7,C 6,C 18) -161.04 0.000248 -0.35 -161.39 208. D(H 30,C 7,C 6,C 8) 80.64 0.000222 -0.43 80.21 209. D(H 31,C 7,C 6,C 18) 76.99 0.000125 -0.27 76.73 210. D(H 30,C 7,C 6,C 5) -39.70 0.000113 -0.43 -40.13 211. D(C 15,C 8,C 6,C 7) 96.00 0.000388 -0.12 95.88 212. D(C 15,C 8,C 6,C 5) -147.29 0.000204 0.04 -147.25 213. D(C 9,C 8,C 6,C 18) 154.89 0.000085 0.06 154.95 214. D(C 9,C 8,C 6,C 7) -86.73 -0.000057 0.25 -86.48 215. D(C 9,C 8,C 6,C 5) 29.97 -0.000241 0.42 30.39 216. D(C 15,C 8,C 6,C 18) -22.37 0.000530 -0.32 -22.69 217. D(H 33,C 9,C 8,H 45) -165.27 0.000045 -0.05 -165.32 218. D(H 33,C 9,C 8,C 15) -118.46 -0.000294 0.89 -117.57 219. D(H 33,C 9,C 8,C 6) 64.23 0.000136 0.53 64.75 220. D(C 10,C 9,C 8,H 45) -42.55 -0.000039 -0.10 -42.65 221. D(C 10,C 9,C 8,C 15) 4.27 -0.000377 0.84 5.10 222. D(C 10,C 9,C 8,C 6) -173.05 0.000052 0.48 -172.57 223. D(H 35,C 10,C 9,H 33) -165.35 0.000159 -0.20 -165.55 224. D(H 35,C 10,C 9,C 8) 74.89 0.000321 -0.12 74.76 225. D(C 11,C 10,C 9,H 34) -169.92 0.000028 -0.17 -170.09 226. D(C 11,C 10,C 9,H 33) 72.94 -0.000035 -0.20 72.74 227. D(C 11,C 10,C 9,C 8) -46.82 0.000128 -0.13 -46.95 228. D(H 35,C 10,C 9,H 34) -48.21 0.000222 -0.16 -48.37 229. D(H 37,C 11,C 10,H 35) -176.85 0.000381 -0.17 -177.02 230. D(H 37,C 11,C 10,C 9) -56.01 0.000004 -0.15 -56.16 231. D(H 37,C 11,C 10,H 36) 65.07 0.000140 -0.15 64.92 232. D(C 12,C 11,C 10,H 36) -174.26 -0.000063 -0.12 -174.37 233. D(C 12,C 11,C 10,H 35) -56.17 0.000177 -0.14 -56.32 234. D(C 12,C 11,C 10,C 9) 64.67 -0.000200 -0.12 64.54 235. D(C 14,C 12,C 11,H 38) -39.56 0.000210 -0.17 -39.73 236. D(C 14,C 12,C 11,H 37) -155.30 0.000155 -0.15 -155.45 237. D(C 14,C 12,C 11,C 10) 84.30 0.000003 -0.18 84.11 238. D(C 13,C 12,C 11,H 38) 80.01 -0.000007 -0.21 79.80 239. D(C 13,C 12,C 11,H 37) -35.74 -0.000061 -0.19 -35.92 240. D(C 13,C 12,C 11,C 10) -156.14 -0.000214 -0.22 -156.36 241. D(H 40,C 13,C 12,C 15) -48.95 0.000203 0.11 -48.83 242. D(H 40,C 13,C 12,C 14) -168.37 -0.000138 0.11 -168.26 243. D(H 40,C 13,C 12,C 11) 71.19 -0.000153 0.13 71.32 244. D(H 39,C 13,C 12,C 15) 74.22 0.000020 0.14 74.37 245. D(H 39,C 13,C 12,C 14) -45.20 -0.000321 0.14 -45.06 246. D(H 39,C 13,C 12,C 11) -165.64 -0.000335 0.16 -165.48 247. D(H 43,C 14,C 12,C 15) 67.79 -0.000293 -0.03 67.76 248. D(H 43,C 14,C 12,C 13) -173.22 0.000115 -0.11 -173.33 249. D(H 43,C 14,C 12,C 11) -54.94 0.000194 -0.16 -55.11 250. D(H 42,C 14,C 12,C 15) -53.53 -0.000190 -0.08 -53.61 251. D(H 42,C 14,C 12,C 13) 65.46 0.000218 -0.17 65.30 252. D(H 42,C 14,C 12,C 11) -176.26 0.000297 -0.21 -176.48 253. D(C 16,C 15,C 12,C 14) 66.89 0.000058 -0.13 66.76 254. D(C 16,C 15,C 12,C 13) -52.60 0.000063 -0.09 -52.69 255. D(C 8,C 15,C 12,C 14) -129.02 -0.000247 0.92 -128.11 256. D(C 8,C 15,C 12,C 13) 111.48 -0.000243 0.96 112.44 257. D(C 8,C 15,C 12,C 11) -6.36 -0.000366 1.01 -5.35 258. D(C 16,C 15,C 8,H 45) -97.13 -0.000530 0.76 -96.37 259. D(C 16,C 15,C 8,C 9) -172.95 0.000264 -0.24 -173.19 260. D(C 16,C 15,C 8,C 6) 4.28 -0.000182 0.13 4.42 261. D(C 16,C 15,C 12,C 11) -170.45 -0.000060 -0.04 -170.49 262. D(C 12,C 15,C 8,H 45) 99.56 0.000009 -0.35 99.21 263. D(C 12,C 15,C 8,C 9) 23.73 0.000803 -1.34 22.39 264. D(C 12,C 15,C 8,C 6) -159.03 0.000357 -0.97 -160.00 265. D(H 46,C 16,C 15,H 45) 31.54 -0.000047 1.39 32.93 0.26 266. D(H 46,C 16,C 15,C 12) -88.94 -0.000841 1.24 -87.70 267. D(H 46,C 16,C 15,C 8) 106.91 -0.000534 0.17 107.08 268. D(C 17,C 16,C 15,H 45) -90.18 0.000127 1.35 -88.83 0.26 269. D(C 17,C 16,C 15,C 12) 149.35 -0.000666 1.19 150.54 270. D(C 17,C 16,C 15,C 8) -14.80 -0.000360 0.13 -14.67 271. D(H 48,C 17,C 16,H 47) 44.24 -0.000031 -0.17 44.06 272. D(H 48,C 17,C 16,H 46) 160.28 -0.000274 -0.14 160.14 273. D(H 48,C 17,C 16,C 15) -78.70 0.000282 -0.17 -78.87 274. D(C 18,C 17,C 16,H 47) 166.32 -0.000067 -0.19 166.13 275. D(C 18,C 17,C 16,H 46) -77.63 -0.000310 -0.16 -77.79 276. D(C 18,C 17,C 16,C 15) 43.38 0.000246 -0.18 43.20 277. D(C 19,C 18,C 17,H 49) 50.00 -0.000242 0.01 50.00 278. D(C 19,C 18,C 17,H 48) -66.64 -0.000275 -0.03 -66.67 279. D(C 19,C 18,C 17,C 16) 170.87 -0.000101 -0.03 170.85 280. D(C 6,C 18,C 17,H 49) 176.42 -0.000157 0.01 176.43 281. D(C 6,C 18,C 17,H 48) 59.78 -0.000191 -0.03 59.75 282. D(C 6,C 18,C 17,C 16) -62.70 -0.000017 -0.02 -62.72 283. D(C 19,C 18,C 6,C 8) 178.02 -0.000638 0.27 178.28 284. D(C 19,C 18,C 6,C 7) 67.52 0.000253 -0.13 67.39 285. D(C 19,C 18,C 6,C 5) -54.13 0.000091 -0.11 -54.24 286. D(C 17,C 18,C 6,C 8) 51.39 -0.000342 0.27 51.66 287. D(C 17,C 18,C 6,C 7) -59.10 0.000548 -0.13 -59.23 288. D(C 17,C 18,C 6,C 5) 179.24 0.000387 -0.11 179.13 289. D(C 2,C 19,C 18,H 50) -61.47 0.000037 0.07 -61.40 290. D(C 2,C 19,C 18,C 17) -179.74 -0.000001 0.09 -179.65 291. D(C 2,C 19,C 18,C 6) 54.49 0.000031 0.10 54.59 292. D(H 51,C 19,C 2,C 4) 71.74 0.000149 0.00 71.74 293. D(H 51,C 19,C 2,C 3) -166.65 0.000067 0.01 -166.65 294. D(H 51,C 19,C 2,C 1) -48.40 0.000121 -0.08 -48.48 295. D(C 18,C 19,C 2,C 4) -51.75 0.000076 0.02 -51.73 296. D(C 18,C 19,C 2,C 3) 69.86 -0.000006 0.03 69.88 297. D(H 51,C 19,C 18,C 6) -68.77 -0.000054 0.11 -68.66 298. D(C 18,C 19,C 2,C 1) -171.89 0.000047 -0.06 -171.95 299. D(H 51,C 19,C 18,H 50) 175.27 -0.000049 0.08 175.36 300. D(H 51,C 19,C 18,C 17) 57.00 -0.000086 0.10 57.10 301. D(C 8,H 45,C 15,C 16) 117.43 0.000085 -0.03 117.41 302. D(C 8,H 45,C 15,C 12) -117.30 -0.000158 0.05 -117.25 303. D(C 15,H 45,C 8,C 9) 121.19 0.000384 -0.42 120.77 304. D(C 15,H 45,C 8,C 6) -108.20 0.000101 -0.60 -108.80 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 6.945 %) Internal coordinates : 0.000 s ( 0.143 %) B/P matrices and projection : 0.012 s (35.934 %) Hessian update/contruction : 0.002 s ( 4.981 %) Making the step : 0.013 s (40.093 %) Converting the step to Cartesian: 0.001 s ( 2.699 %) Storing new data : 0.000 s ( 0.146 %) Checking convergence : 0.000 s ( 0.137 %) Final printing : 0.003 s ( 8.916 %) Total time : 0.032 s Time for energy+gradient : 70.563 s Time for complete geometry iter : 70.817 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 13 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.602226 -0.152309 -1.433859 C 4.495205 -0.890814 -1.398815 C 3.306429 -0.662646 -0.478293 C 3.652191 -1.247373 0.902795 C 2.983451 0.839142 -0.365758 C 1.673916 1.131403 0.369862 C 0.473978 0.426718 -0.291885 C 0.203753 1.055421 -1.699790 C -0.849486 0.705631 0.366134 C -1.050474 2.025861 1.039001 C -2.348230 2.140393 1.821846 C -3.491752 1.624396 0.966196 C -3.367627 0.124549 0.650236 C -4.168457 -0.140390 -0.636739 C -3.939716 -0.723691 1.791947 C -1.885055 -0.273754 0.402513 C -1.650159 -1.690321 -0.143373 C -0.405962 -1.832768 -1.008814 C 0.764962 -1.091384 -0.379187 C 2.088278 -1.383769 -1.084171 H 5.738204 0.727326 -0.798661 H 6.424951 -0.404215 -2.104715 H 4.426238 -1.765671 -2.056131 H 3.917720 -2.310709 0.813307 H 2.822966 -1.167889 1.622349 H 4.520582 -0.722800 1.325211 H 3.798525 1.358049 0.159419 H 2.947204 1.274560 -1.377253 H 1.518167 2.219653 0.386443 H 1.751243 0.799691 1.419171 H 0.328043 2.146154 -1.665147 H -0.799620 0.832604 -2.089320 H 0.932329 0.654033 -2.415414 H -1.001158 2.783757 0.234421 H -0.169871 2.220798 1.668964 H -2.266134 1.565769 2.760473 H -2.506976 3.185025 2.117526 H -3.502140 2.190014 0.018838 H -4.463611 1.800865 1.448386 H -4.357936 -1.206351 -0.813767 H -3.667984 0.284332 -1.520876 H -5.147666 0.349835 -0.541835 H -3.800426 -1.798574 1.605784 H -3.472320 -0.477876 2.758020 H -5.019305 -0.541050 1.885185 H -1.297623 -0.217587 1.440831 H -1.574883 -2.374595 0.715391 H -2.541658 -2.002482 -0.696342 H -0.592024 -1.450433 -2.024623 H -0.160707 -2.897719 -1.122643 H 0.862067 -1.442998 0.665571 H 2.005517 -1.123826 -2.153186 H 2.260814 -2.471983 -1.055222 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.586672 -0.287822 -2.709602 1 C 6.0000 0 12.011 8.494706 -1.683395 -2.643377 2 C 6.0000 0 12.011 6.248246 -1.252220 -0.903843 3 C 6.0000 0 12.011 6.901640 -2.357193 1.706035 4 C 6.0000 0 12.011 5.637905 1.585748 -0.691183 5 C 6.0000 0 12.011 3.163243 2.138042 0.698938 6 C 6.0000 0 12.011 0.895689 0.806379 -0.551584 7 C 6.0000 0 12.011 0.385038 1.994456 -3.212138 8 C 6.0000 0 12.011 -1.605296 1.333449 0.691892 9 C 6.0000 0 12.011 -1.985108 3.828323 1.963428 10 C 6.0000 0 12.011 -4.437512 4.044756 3.442791 11 C 6.0000 0 12.011 -6.598455 3.069663 1.825845 12 C 6.0000 0 12.011 -6.363892 0.235363 1.228768 13 C 6.0000 0 12.011 -7.877242 -0.265298 -1.203262 14 C 6.0000 0 12.011 -7.444984 -1.367578 3.386289 15 C 6.0000 0 12.011 -3.562238 -0.517320 0.760640 16 C 6.0000 0 12.011 -3.118348 -3.194245 -0.270935 17 C 6.0000 0 12.011 -0.767157 -3.463429 -1.906382 18 C 6.0000 0 12.011 1.445569 -2.062416 -0.716559 19 C 6.0000 0 12.011 3.946274 -2.614945 -2.048785 20 H 1.0000 0 1.008 10.843633 1.374446 -1.509250 21 H 1.0000 0 1.008 12.141398 -0.763855 -3.977334 22 H 1.0000 0 1.008 8.364378 -3.336635 -3.885524 23 H 1.0000 0 1.008 7.403419 -4.366607 1.536928 24 H 1.0000 0 1.008 5.334632 -2.206990 3.065795 25 H 1.0000 0 1.008 8.542662 -1.365894 2.504286 26 H 1.0000 0 1.008 7.178172 2.566340 0.301257 27 H 1.0000 0 1.008 5.569408 2.408570 -2.602630 28 H 1.0000 0 1.008 2.868920 4.194537 0.730271 29 H 1.0000 0 1.008 3.309369 1.511197 2.681845 30 H 1.0000 0 1.008 0.619912 4.055644 -3.146671 31 H 1.0000 0 1.008 -1.511062 1.573393 -3.948242 32 H 1.0000 0 1.008 1.761847 1.235943 -4.564472 33 H 1.0000 0 1.008 -1.891914 5.260538 0.442992 34 H 1.0000 0 1.008 -0.321010 4.196700 3.153884 35 H 1.0000 0 1.008 -4.282373 2.958874 5.216538 36 H 1.0000 0 1.008 -4.737498 6.018824 4.001545 37 H 1.0000 0 1.008 -6.618085 4.138526 0.035599 38 H 1.0000 0 1.008 -8.435002 3.403141 2.737052 39 H 1.0000 0 1.008 -8.235306 -2.279674 -1.537797 40 H 1.0000 0 1.008 -6.931486 0.537309 -2.874039 41 H 1.0000 0 1.008 -9.727680 0.661093 -1.023920 42 H 1.0000 0 1.008 -7.181764 -3.398813 3.034491 43 H 1.0000 0 1.008 -6.561733 -0.903055 5.211902 44 H 1.0000 0 1.008 -9.485112 -1.022436 3.562482 45 H 1.0000 0 1.008 -2.452151 -0.411179 2.722775 46 H 1.0000 0 1.008 -2.976098 -4.487334 1.351893 47 H 1.0000 0 1.008 -4.803038 -3.784143 -1.315895 48 H 1.0000 0 1.008 -1.118764 -2.740922 -3.825984 49 H 1.0000 0 1.008 -0.303692 -5.475895 -2.121487 50 H 1.0000 0 1.008 1.629071 -2.726870 1.257746 51 H 1.0000 0 1.008 3.789877 -2.123723 -4.068932 52 H 1.0000 0 1.008 4.272320 -4.671371 -1.994080 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331207563538 0.00000000 0.00000000 C 2 1 0 1.520725928781 125.64540599 0.00000000 C 3 2 1 1.539110088977 108.09265238 279.94563611 C 3 2 1 1.540242418901 110.75912329 41.26633620 C 5 3 2 1.530174991470 113.62893121 171.19808428 C 6 5 3 1.540890132107 111.87829223 303.02465155 C 7 6 5 1.565402496486 109.69445019 292.44069189 C 7 6 5 1.504107199191 114.36332239 181.52917968 C 9 7 6 1.495377978560 118.60906145 30.38784962 C 10 9 7 1.519912722762 114.39641768 187.42605631 C 11 10 9 1.518562646219 109.09544409 313.04731589 C 12 11 10 1.537783820760 112.73063969 64.54202021 C 13 12 11 1.538773911918 107.32326579 203.63959497 C 13 12 11 1.533069216305 110.88607644 84.11415635 C 9 7 6 1.425805668272 121.52449149 212.74889449 C 16 9 7 1.536174123455 120.88329867 4.41690861 C 17 16 9 1.522270160531 114.41187381 345.32628551 C 18 17 16 1.522216979758 110.36378958 43.20108469 C 19 18 17 1.527630876206 112.47249549 170.84635840 H 1 2 3 1.093491692501 122.30220939 358.18670599 H 1 2 3 1.091045692627 121.00942761 178.00037266 H 2 1 3 1.096446663334 118.63136091 182.33600836 H 4 3 2 1.099635231380 110.40131595 303.47127851 H 4 3 2 1.100767588224 112.94856857 182.75615062 H 4 3 2 1.098961388428 109.94299805 62.01128439 H 5 3 2 1.099736829592 109.84898277 292.73113929 H 5 3 2 1.101827318813 108.97391667 48.50115128 H 6 5 3 1.099463853059 108.51381963 180.95991257 H 6 5 3 1.103205867607 109.86718259 64.23099360 H 8 7 6 1.098338924635 110.54484689 319.87204933 H 8 7 6 1.099153294790 113.25969932 197.99026593 H 8 7 6 1.097293449332 108.96710103 78.38768721 H 10 9 7 1.106429785577 105.75727835 64.75403327 H 10 9 7 1.100142750422 107.84916193 312.79392183 H 11 10 9 1.103608845376 109.59142960 74.76285732 H 11 10 9 1.097215971585 109.51629957 190.76601920 H 12 11 10 1.103411676632 108.46225647 303.83994727 H 12 11 10 1.099162556348 111.35079249 186.82188525 H 14 13 12 1.097048742430 113.08810443 194.51665688 H 14 13 12 1.101162646631 111.62831659 71.31623226 H 14 13 12 1.099171750431 108.33864164 313.02836637 H 15 13 12 1.099741692584 111.55894107 183.52409179 H 15 13 12 1.100990679754 111.80891554 304.89482076 H 15 13 12 1.098892437465 109.74518443 64.44904238 H 16 9 7 1.194292619106 68.44669256 100.78514282 H 17 16 9 1.100623341172 107.84844952 107.08245161 H 17 16 9 1.094527434665 108.54074122 221.28976652 H 18 17 16 1.101211728390 110.72259097 281.13257803 H 18 17 16 1.098738986121 109.39238096 164.45088358 H 19 18 17 1.106607457411 107.65310419 52.74394238 H 20 19 18 1.103274540042 109.69913770 57.09805525 H 20 19 18 1.102186843931 108.20719247 302.29760160 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515617722492 0.00000000 0.00000000 C 2 1 0 2.873755530149 125.64540599 0.00000000 C 3 2 1 2.908496558122 108.09265238 279.94563611 C 3 2 1 2.910636351571 110.75912329 41.26633620 C 5 3 2 2.891611670853 113.62893121 171.19808428 C 6 5 3 2.911860352143 111.87829223 303.02465155 C 7 6 5 2.958182007716 109.69445019 292.44069189 C 7 6 5 2.842350682531 114.36332239 181.52917968 C 9 7 6 2.825854846176 118.60906145 30.38784962 C 10 9 7 2.872218793483 114.39641768 187.42605631 C 11 10 9 2.869667518557 109.09544409 313.04731589 C 12 11 10 2.905990274412 112.73063969 64.54202021 C 13 12 11 2.907861275547 107.32326579 203.63959497 C 13 12 11 2.897080963161 110.88607644 84.11415635 C 9 7 6 2.694382233227 121.52449149 212.74889449 C 16 9 7 2.902948387346 120.88329867 4.41690861 C 17 16 9 2.876673705243 114.41187381 345.32628551 C 18 17 16 2.876573208147 110.36378958 43.20108469 C 19 18 17 2.886803989751 112.47249549 170.84635840 H 1 2 3 2.066399828545 122.30220939 358.18670599 H 1 2 3 2.061777558659 121.00942761 178.00037266 H 2 1 3 2.071983914154 118.63136091 182.33600836 H 4 3 2 2.078009434519 110.40131595 303.47127851 H 4 3 2 2.080149278841 112.94856857 182.75615062 H 4 3 2 2.076736055884 109.94299805 62.01128439 H 5 3 2 2.078201427316 109.84898277 292.73113929 H 5 3 2 2.082151879429 108.97391667 48.50115128 H 6 5 3 2.077685576428 108.51381963 180.95991257 H 6 5 3 2.084756959113 109.86718259 64.23099360 H 8 7 6 2.075559769786 110.54484689 319.87204933 H 8 7 6 2.077098706351 113.25969932 197.99026593 H 8 7 6 2.073584107784 108.96710103 78.38768721 H 10 9 7 2.090849281153 105.75727835 64.75403327 H 10 9 7 2.078968506516 107.84916193 312.79392183 H 11 10 9 2.085518476734 109.59142960 74.76285732 H 11 10 9 2.073437696061 109.51629957 190.76601920 H 12 11 10 2.085145881806 108.46225647 303.83994727 H 12 11 10 2.077116208159 111.35079249 186.82188525 H 14 13 12 2.073121678755 113.08810443 194.51665688 H 14 13 12 2.080895831037 111.62831659 71.31623226 H 14 13 12 2.077133582457 108.33864164 313.02836637 H 15 13 12 2.078210617038 111.55894107 183.52409179 H 15 13 12 2.080570860735 111.80891554 304.89482076 H 15 13 12 2.076605757445 109.74518443 64.44904238 H 16 9 7 2.256885973874 68.44669256 100.78514282 H 17 16 9 2.079876691417 107.84844952 107.08245161 H 17 16 9 2.068357097579 108.54074122 221.28976652 H 18 17 16 2.080988582120 110.72259097 281.13257803 H 18 17 16 2.076315776430 109.39238096 164.45088358 H 19 18 17 2.091185032262 107.65310419 52.74394238 H 20 19 18 2.084886731206 109.69913770 57.09805525 H 20 19 18 2.082831283441 108.20719247 302.29760160 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19164 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43566 la=0 lb=0: 6655 shell pairs la=1 lb=0: 7329 shell pairs la=1 lb=1: 2039 shell pairs la=2 lb=0: 1948 shell pairs la=2 lb=1: 1049 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1736.226681615026 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.773e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554523 Total number of batches ... 8690 Average number of points per batch ... 63 Average number of grid points per atom ... 10463 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57797 Total number of batches ... 484 Average number of points per batch ... 119 Average number of grid points per atom ... 1091 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124944 Total number of batches ... 1005 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243047 Total number of batches ... 1926 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7703523426907850 0.00e+00 4.17e-05 1.65e-03 5.77e-03 0.700 5.6 2 -780.7704873888906150 -1.35e-04 3.73e-05 1.25e-03 4.66e-03 0.700 2.1 ***Turning on AO-DIIS*** 3 -780.7706001136948544 -1.13e-04 3.31e-05 1.21e-03 3.60e-03 0.700 2.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -780.7706886621640479 -8.85e-05 8.80e-05 3.32e-03 2.64e-03 2.1 *** Restarting incremental Fock matrix formation *** 5 -780.7709387336572036 -2.50e-04 1.34e-05 4.79e-04 1.52e-04 5.5 6 -780.7709413047723501 -2.57e-06 8.78e-06 3.47e-04 5.15e-05 3.2 7 -780.7709415618005551 -2.57e-07 2.68e-06 1.59e-04 3.30e-05 3.1 8 -780.7709416590955698 -9.73e-08 8.93e-07 3.26e-05 8.63e-06 2.6 9 -780.7709416628194958 -3.72e-09 3.46e-07 1.56e-05 2.25e-06 2.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.756 sec) Old exchange energy : -62.125968784 Eh New exchange energy : -62.125934515 Eh Exchange energy change after final integration : 0.000034270 Eh Total energy after final integration : -780.770907393 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77090739323171 Eh -21245.85651 eV Components: Nuclear Repulsion : 1736.22668161502588 Eh 47245.12990 eV Electronic Energy : -2516.99762327784538 Eh -68490.98734 eV One Electron Energy: -4481.47649673535216 Eh -121947.17515 eV Two Electron Energy: 1964.47887345750678 Eh 53456.18781 eV Virial components: Potential Energy : -1551.98564445368356 Eh -42231.67640 eV Kinetic Energy : 771.21473706045185 Eh 20985.81989 eV Virial Ratio : 2.01239106292134 DFT components: N(Alpha) : 76.000026206354 electrons N(Beta) : 76.000026206354 electrons N(Total) : 152.000052412708 electrons E(XC) : -58.015455670475 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.7239e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5622e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.4614e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.6389e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.2471e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.4378e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 37 sec Finished LeanSCF after 38.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 100.8 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1587, -0.0012, -0.0464) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.770907393232 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.0 sec) XC gradient ... done ( 5.2 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000422663 -0.000735509 0.000764839 2 C : -0.000216525 0.000352755 -0.000649903 3 C : 0.000108446 -0.000642972 0.000555457 4 C : 0.000243177 0.000541162 0.000175956 5 C : -0.000377106 0.000058121 -0.000593756 6 C : 0.000177354 0.000244921 0.000076415 7 C : -0.000334664 -0.001067461 0.002565113 8 C : -0.001333170 0.000612866 -0.000366822 9 C : -0.002309452 -0.001653875 0.000227511 10 C : -0.000700518 -0.002735332 0.001036162 11 C : 0.000044009 0.000352434 -0.000159164 12 C : 0.000063703 -0.000955033 -0.000698227 13 C : -0.001232040 -0.000018092 -0.001611692 14 C : -0.000331075 0.000421033 0.000935913 15 C : -0.000319194 0.000701558 -0.000648541 16 C : 0.005111349 0.003269543 0.005871730 17 C : -0.000551703 -0.002273802 0.000148277 18 C : -0.000916135 -0.000156223 -0.000081453 19 C : 0.000129688 0.000111851 0.000159116 20 C : 0.000074484 -0.000118446 0.000319918 21 H : 0.000001757 0.000008125 0.000104324 22 H : -0.000007638 0.000002070 -0.000016465 23 H : -0.000359566 0.000536647 -0.000694851 24 H : -0.000027953 0.000006966 -0.000006159 25 H : -0.000018755 0.000039806 0.000017066 26 H : 0.000032466 0.000006633 -0.000023895 27 H : 0.000012681 0.000004905 -0.000032527 28 H : 0.000034235 0.000052075 0.000032418 29 H : -0.000067205 0.000007581 0.000063428 30 H : 0.000093243 -0.000140611 -0.000129717 31 H : 0.000147313 0.000000995 -0.000023807 32 H : 0.000030663 0.000255134 -0.000010584 33 H : 0.000067204 -0.000256384 0.000257480 34 H : 0.000099932 0.000218429 -0.000315082 35 H : 0.000456544 -0.000303044 -0.000025325 36 H : 0.000599233 0.000315134 0.000121954 37 H : 0.000019104 -0.000055691 0.000269508 38 H : 0.000036123 -0.000323105 -0.000301417 39 H : 0.000084590 0.000014075 0.000168395 40 H : 0.000083809 -0.000028658 -0.000147628 41 H : 0.000094573 0.000096753 0.000121794 42 H : -0.000146414 -0.000241237 -0.000254151 43 H : 0.000152887 -0.000081992 -0.000045504 44 H : -0.000033687 0.000029057 0.000078310 45 H : -0.000076747 -0.000139606 0.000154366 46 H : -0.000188146 0.003839408 -0.006187197 47 H : 0.000849226 -0.000186863 -0.000668924 48 H : 0.000325793 -0.000153343 -0.000317362 49 H : -0.000220525 0.000134081 0.000069471 50 H : 0.000165363 0.000091508 -0.000227715 51 H : -0.000004488 0.000148099 -0.000042902 52 H : 0.000059332 -0.000225004 -0.000032359 53 H : -0.000048236 0.000018556 0.000018207 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0001013353 -0.0002485741 0.0002983927 Norm of the Cartesian gradient ... 0.0131928405 RMS gradient ... 0.0010462603 MAX gradient ... 0.0061871972 ------- TIMINGS ------- Total SCF gradient time .... 23.017 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.150 sec ( 0.7%) RI-J Coulomb gradient .... 0.689 sec ( 3.0%) COSX gradient .... 17.021 sec ( 74.0%) XC gradient .... 5.155 sec ( 22.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.2 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 53 Number of internal coordinates .... 304 Current Energy .... -780.770907393 Eh Current gradient norm .... 0.013192840 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.150 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.003038316 -0.002377531 0.001487943 0.002209900 0.002830543 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00303832 and components: 1. -0.00041229 2. -0.00512024 3. 0.00106894 4. -0.00404280 5. -0.00116844 6. -0.00350022 7. 0.02497355 8. -0.04585805 9. -0.02289980 10. -0.00008092 11. 0.00346609 12. 0.00089330 13. -0.00618251 14. -0.00352457 15. 0.03054115 16. 0.02930532 17. 0.01664727 18. 0.00224068 19. 0.00030022 20. 0.00071730 21. 0.00096924 22. 0.00121933 23. -0.00163220 24. -0.00002113 25. 0.00025156 26. 0.00030446 27. 0.00026669 28. 0.00002884 29. -0.00027674 30. 0.00070668 31. 0.00026405 32. -0.00075828 33. -0.00153044 34. 0.00045351 35. 0.00081901 36. 0.00250664 37. 0.00588826 38. -0.00041336 39. -0.00014936 40. 0.00074211 41. 0.00004709 42. 0.00016186 43. 0.00040076 44. 0.00064745 45. 0.00089575 46. 0.00035716 47. 0.00011739 48. -0.13331186 49. 0.40689201 50. -0.00224549 51. -0.00002673 52. 0.00094689 53. 0.00010291 54. -0.00188724 55. 0.00060966 56. -0.00019547 57. -0.00042675 58. -0.00299094 59. 0.00342604 60. -0.01279659 61. 0.01327465 62. -0.00105868 63. 0.00231507 64. 0.00014480 65. 0.01202436 66. -0.00979006 67. 0.00155905 68. -0.00628041 69. 0.00413630 70. 0.00072151 71. -0.00253059 72. 0.00077940 73. -0.00284411 74. -0.00013627 75. -0.00614296 76. 0.00034321 77. -0.00241070 78. 0.00393637 79. 0.00198628 80. 0.00264934 81. 0.00133127 82. 0.00056998 83. 0.00315780 84. 0.00002815 85. -0.00514895 86. 0.00007599 87. 0.01396769 88. -0.00605429 89. 0.01465740 90. -0.04929359 91. 0.02179422 92. -0.00074878 93. 0.01391276 94. -0.02274080 95. 0.00479223 96. 0.01265270 97. -0.00380031 98. -0.00445745 99. 0.01154223 100. -0.13063196 101. -0.04968509 102. 0.11762710 103. 0.00935540 104. -0.02341210 105. 0.00724231 106. 0.01497593 107. -0.01498970 108. -0.01017287 109. 0.00046935 110. -0.00046246 111. -0.00660755 112. 0.00345369 113. 0.00162925 114. -0.00071728 115. -0.00050879 116. 0.00305520 117. -0.00321060 118. -0.00158607 119. 0.00459332 120. 0.00073392 121. 0.00291693 122. -0.00334163 123. -0.00388359 124. 0.00546503 125. -0.01334600 126. 0.01911710 127. -0.00802543 128. 0.00171623 129. -0.00317802 130. -0.00004538 131. 0.00588999 132. -0.00284290 133. -0.00020295 134. 0.00030948 135. 0.00082492 136. 0.00055981 137. 0.00558888 138. -0.00192097 139. -0.00089205 140. -0.00404170 141. 0.01537451 142. -0.00771831 143. -0.06729779 144. 0.22440859 145. -0.01241096 146. -0.02826104 147. -0.00154571 148. -0.00036450 149. -0.01256545 150. 0.01159988 151. -0.00091501 152. 0.00406024 153. 0.01221650 154. -0.00441961 155. 0.00255352 156. -0.00568923 157. -0.00390725 158. -0.00145159 159. 0.00175668 160. 0.00548408 161. 0.00564066 162. -0.00289008 163. -0.00446403 164. -0.00478401 165. -0.00142212 166. -0.00252023 167. -0.00037563 168. 0.00064331 169. -0.00271060 170. 0.00582432 171. -0.09377663 172. -0.00105782 173. -0.01935281 174. 0.00122638 175. -0.02163701 176. -0.22571577 177. -0.24429367 178. -0.21844326 179. -0.22440828 180. -0.24560116 181. 0.00940472 182. 0.01342905 183. 0.01064439 184. 0.01928503 185. 0.02206969 186. 0.00662006 187. -0.00309270 188. 0.00443033 189. -0.00661739 190. -0.00228308 191. 0.00362072 192. 0.00009602 193. 0.00001911 194. 0.00083616 195. 0.00422042 196. -0.00021465 197. 0.00503747 198. 0.00398667 199. 0.03878521 200. -0.00718887 201. -0.01029910 202. -0.00497805 203. 0.04189543 204. 0.04410626 205. 0.02696266 206. 0.02763275 207. 0.02688357 208. 0.03936912 209. 0.01447710 210. 0.04003921 211. 0.00740807 212. -0.01374919 213. -0.02519030 214. -0.05317684 215. -0.07433411 216. 0.03539462 217. 0.04633424 218. -0.13267508 219. -0.07427282 220. 0.05114601 221. -0.12786332 222. -0.06946106 223. 0.01693459 224. 0.01207625 225. 0.01092776 226. 0.01982392 227. 0.01496559 228. 0.00803843 229. 0.01953095 230. 0.01869099 231. 0.01558803 232. 0.01492531 233. 0.01886823 234. 0.01802827 235. 0.02781801 236. 0.02563448 237. 0.02990882 238. 0.03103278 239. 0.02884925 240. 0.03312359 241. -0.00981896 242. -0.00606021 243. -0.00561051 244. -0.01350011 245. -0.00974136 246. -0.00929166 247. -0.00368534 248. 0.01261992 249. 0.01805569 250. 0.00227843 251. 0.01858369 252. 0.02401946 253. 0.04253885 254. 0.03691738 255. -0.14586898 256. -0.15149044 257. -0.16516953 258. -0.14638962 259. 0.01439313 260. -0.04588269 261. 0.02323829 262. 0.05055511 263. 0.21133785 264. 0.15106203 265. -0.22913603 266. -0.14963612 267. 0.04077467 268. -0.23069732 269. -0.15119742 270. 0.03921338 271. -0.01686868 272. -0.02644135 273. -0.02213531 274. -0.01674823 275. -0.02632091 276. -0.02201487 277. 0.01889897 278. 0.02963265 279. 0.02711129 280. 0.01043273 281. 0.02116641 282. 0.01864505 283. -0.03178041 284. 0.02360941 285. 0.01890919 286. -0.02350662 287. 0.03188319 288. 0.02718298 289. -0.01408263 290. -0.02192263 291. -0.01687910 292. 0.00156846 293. 0.00422969 294. -0.01056280 295. -0.00136792 296. 0.00129331 297. -0.01804401 298. -0.01349918 299. -0.01524754 300. -0.02308754 301. 0.01336603 302. -0.02666419 303. 0.06054862 304. 0.11218396 Lambda that maximizes along the TS mode: 0.00058094 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00069331 step = -0.05168422 In cycle 2: lambdaN = -0.00044569 step = -0.00024762 In cycle 3: lambdaN = -0.00043787 step = -0.00000782 In cycle 4: lambdaN = -0.00043786 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0519 fct2 99990.0524 fct3 0.0000 lambda1 -0.0524 lambda2 -99990.0524 Using lambda anyway Hessian diagonal increased by 0.0026 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00046079 and components: 1. -0.00041229 2. -0.00512024 3. 0.00106894 4. -0.00404280 5. -0.00116844 6. -0.00350022 7. 0.02497355 8. -0.04585805 9. -0.02289980 10. -0.00008092 11. 0.00346609 12. 0.00089330 13. -0.00618251 14. -0.00352457 15. 0.03054115 16. 0.02930532 17. 0.01664727 18. 0.00224068 19. 0.00030022 20. 0.00071730 21. 0.00096924 22. 0.00121933 23. -0.00163220 24. -0.00002113 25. 0.00025156 26. 0.00030446 27. 0.00026669 28. 0.00002884 29. -0.00027674 30. 0.00070668 31. 0.00026405 32. -0.00075828 33. -0.00153044 34. 0.00045351 35. 0.00081901 36. 0.00250664 37. 0.00588826 38. -0.00041336 39. -0.00014936 40. 0.00074211 41. 0.00004709 42. 0.00016186 43. 0.00040076 44. 0.00064745 45. 0.00089575 46. 0.00035716 47. 0.00011739 48. -0.13331186 49. 0.40689201 50. -0.00224549 51. -0.00002673 52. 0.00094689 53. 0.00010291 54. -0.00188724 55. 0.00060966 56. -0.00019547 57. -0.00042675 58. -0.00299094 59. 0.00342604 60. -0.01279659 61. 0.01327465 62. -0.00105868 63. 0.00231507 64. 0.00014480 65. 0.01202436 66. -0.00979006 67. 0.00155905 68. -0.00628041 69. 0.00413630 70. 0.00072151 71. -0.00253059 72. 0.00077940 73. -0.00284411 74. -0.00013627 75. -0.00614296 76. 0.00034321 77. -0.00241070 78. 0.00393637 79. 0.00198628 80. 0.00264934 81. 0.00133127 82. 0.00056998 83. 0.00315780 84. 0.00002815 85. -0.00514895 86. 0.00007599 87. 0.01396769 88. -0.00605429 89. 0.01465740 90. -0.04929359 91. 0.02179422 92. -0.00074878 93. 0.01391276 94. -0.02274080 95. 0.00479223 96. 0.01265270 97. -0.00380031 98. -0.00445745 99. 0.01154223 100. -0.13063196 101. -0.04968509 102. 0.11762710 103. 0.00935540 104. -0.02341210 105. 0.00724231 106. 0.01497593 107. 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-0.00037563 168. 0.00064331 169. -0.00271060 170. 0.00582432 171. -0.09377663 172. -0.00105782 173. -0.01935281 174. 0.00122638 175. -0.02163701 176. -0.22571577 177. -0.24429367 178. -0.21844326 179. -0.22440828 180. -0.24560116 181. 0.00940472 182. 0.01342905 183. 0.01064439 184. 0.01928503 185. 0.02206969 186. 0.00662006 187. -0.00309270 188. 0.00443033 189. -0.00661739 190. -0.00228308 191. 0.00362072 192. 0.00009602 193. 0.00001911 194. 0.00083616 195. 0.00422042 196. -0.00021465 197. 0.00503747 198. 0.00398667 199. 0.03878521 200. -0.00718887 201. -0.01029910 202. -0.00497805 203. 0.04189543 204. 0.04410626 205. 0.02696266 206. 0.02763275 207. 0.02688357 208. 0.03936912 209. 0.01447710 210. 0.04003921 211. 0.00740807 212. -0.01374919 213. -0.02519030 214. -0.05317684 215. -0.07433411 216. 0.03539462 217. 0.04633424 218. -0.13267508 219. -0.07427282 220. 0.05114601 221. -0.12786332 222. -0.06946106 223. 0.01693459 224. 0.01207625 225. 0.01092776 226. 0.01982392 227. 0.01496559 228. 0.00803843 229. 0.01953095 230. 0.01869099 231. 0.01558803 232. 0.01492531 233. 0.01886823 234. 0.01802827 235. 0.02781801 236. 0.02563448 237. 0.02990882 238. 0.03103278 239. 0.02884925 240. 0.03312359 241. -0.00981896 242. -0.00606021 243. -0.00561051 244. -0.01350011 245. -0.00974136 246. -0.00929166 247. -0.00368534 248. 0.01261992 249. 0.01805569 250. 0.00227843 251. 0.01858369 252. 0.02401946 253. 0.04253885 254. 0.03691738 255. -0.14586898 256. -0.15149044 257. -0.16516953 258. -0.14638962 259. 0.01439313 260. -0.04588269 261. 0.02323829 262. 0.05055511 263. 0.21133785 264. 0.15106203 265. -0.22913603 266. -0.14963612 267. 0.04077467 268. -0.23069732 269. -0.15119742 270. 0.03921338 271. -0.01686868 272. -0.02644135 273. -0.02213531 274. -0.01674823 275. -0.02632091 276. -0.02201487 277. 0.01889897 278. 0.02963265 279. 0.02711129 280. 0.01043273 281. 0.02116641 282. 0.01864505 283. -0.03178041 284. 0.02360941 285. 0.01890919 286. -0.02350662 287. 0.03188319 288. 0.02718298 289. -0.01408263 290. -0.02192263 291. -0.01687910 292. 0.00156846 293. 0.00422969 294. -0.01056280 295. -0.00136792 296. 0.00129331 297. -0.01804401 298. -0.01349918 299. -0.01524754 300. -0.02308754 301. 0.01336603 302. -0.02666419 303. 0.06054862 304. 0.11218396 Lambda that maximizes along the TS mode: 0.00123782 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00021614 step = 0.00021614 In cycle 2: lambdaN = -0.00066330 step = 0.00044716 In cycle 3: lambdaN = -0.00139218 step = 0.00072888 In cycle 4: lambdaN = -0.00190337 step = 0.00051119 In cycle 5: lambdaN = -0.00197399 step = 0.00007062 In cycle 6: lambdaN = -0.00197477 step = 0.00000077 In cycle 7: lambdaN = -0.00197477 step = 0.00000000 Lambda that minimizes along all other modes: -0.00197477 Calculated stepsize too large ( 1.0758 > 0.1500). Scaled with 0.1394. The final length of the internal step .... 0.1500 Converting the step to Cartesian space: Initial RMS(Int)= 0.0086030900 Transforming coordinates: Iter 0: RMS(Cart)= 0.0319754696 RMS(Int)= 0.0085780020 done Storing new coordinates .... done The predicted energy change is .... 0.045077852 Previously predicted energy change .... -0.000161197 Actually observed energy change .... -0.000159580 Ratio of predicted to observed change .... 0.989967491 New trust radius .... 0.225000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001595799 0.0000050000 NO RMS gradient 0.0005024127 0.0001000000 NO MAX gradient 0.0045592830 0.0003000000 NO RMS step 0.0086030900 0.0020000000 NO MAX step 0.0418296097 0.0040000000 NO ........................................................ Max(Bonds) 0.0221 Max(Angles) 1.92 Max(Dihed) 2.40 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3312 -0.000081 0.0000 1.3312 2. B(C 2,C 1) 1.5207 0.000151 -0.0002 1.5206 3. B(C 3,C 2) 1.5391 -0.000030 0.0000 1.5391 4. B(C 4,C 2) 1.5402 0.000059 -0.0001 1.5401 5. B(C 5,C 4) 1.5302 0.000177 0.0000 1.5302 6. B(C 6,C 5) 1.5409 0.000333 0.0003 1.5412 7. B(C 7,C 6) 1.5654 0.000563 -0.0028 1.5626 8. B(C 8,C 6) 1.5041 -0.001675 0.0045 1.5086 9. B(C 9,C 8) 1.4954 -0.002061 0.0022 1.4976 10. B(C 10,C 9) 1.5199 -0.000575 0.0001 1.5200 11. B(C 11,C 10) 1.5186 0.000700 -0.0005 1.5181 12. B(C 12,C 11) 1.5378 -0.001113 0.0001 1.5379 13. B(C 13,C 12) 1.5388 -0.000439 0.0007 1.5395 14. B(C 14,C 12) 1.5331 -0.000522 0.0006 1.5336 15. B(C 15,C 8) 1.4258 -0.002360 -0.0020 1.4239 16. B(C 15,C 12) 1.5550 0.000962 -0.0026 1.5524 17. B(C 16,C 15) 1.5362 0.002406 -0.0020 1.5341 18. B(C 17,C 16) 1.5223 -0.001089 0.0001 1.5223 19. B(C 18,C 17) 1.5222 0.000031 -0.0001 1.5221 20. B(C 18,C 6) 1.5482 0.000108 0.0001 1.5483 21. B(C 19,C 18) 1.5276 -0.000182 -0.0000 1.5276 22. B(C 19,C 2) 1.5398 -0.000297 0.0001 1.5399 23. B(H 20,C 0) 1.0935 0.000066 -0.0000 1.0935 24. B(H 21,C 0) 1.0910 0.000005 -0.0000 1.0910 25. B(H 22,C 1) 1.0964 0.000012 0.0000 1.0965 26. B(H 23,C 3) 1.0996 -0.000012 0.0000 1.0997 27. B(H 24,C 3) 1.1008 0.000028 -0.0000 1.1008 28. B(H 25,C 3) 1.0990 0.000018 -0.0000 1.0989 29. B(H 26,C 4) 1.0997 -0.000004 0.0000 1.0998 30. B(H 27,C 4) 1.1018 -0.000010 -0.0000 1.1018 31. B(H 28,C 5) 1.0995 0.000017 -0.0000 1.0994 32. B(H 29,C 5) 1.1032 -0.000074 0.0001 1.1033 33. B(H 30,C 7) 1.0983 0.000017 0.0002 1.0985 34. B(H 31,C 7) 1.0992 -0.000076 -0.0000 1.0991 35. B(H 32,C 7) 1.0973 -0.000030 -0.0001 1.0972 36. B(H 33,C 9) 1.1064 0.000383 -0.0002 1.1062 37. B(H 34,C 9) 1.1001 0.000298 -0.0006 1.0995 38. B(H 35,C 10) 1.1036 -0.000015 -0.0000 1.1036 39. B(H 36,C 10) 1.0972 0.000017 0.0000 1.0972 40. B(H 37,C 11) 1.1034 0.000092 -0.0001 1.1033 41. B(H 38,C 11) 1.0992 0.000001 -0.0000 1.0992 42. B(H 39,C 13) 1.0970 0.000036 -0.0000 1.0970 43. B(H 40,C 13) 1.1012 -0.000018 -0.0001 1.1011 44. B(H 41,C 13) 1.0992 0.000002 -0.0001 1.0991 45. B(H 42,C 14) 1.0997 0.000107 -0.0001 1.0996 46. B(H 43,C 14) 1.1010 0.000062 -0.0000 1.1010 47. B(H 44,C 14) 1.0989 0.000065 -0.0000 1.0989 48. B(H 45,C 15) 1.1943 -0.003017 0.0130 1.2073 49. B(H 45,C 8) 1.4860 -0.004559 -0.0221 1.4638 0.41 50. B(H 46,C 16) 1.1006 -0.000348 0.0003 1.1009 51. B(H 47,C 16) 1.0945 -0.000061 0.0001 1.0946 52. B(H 48,C 17) 1.1012 0.000020 -0.0001 1.1011 53. B(H 49,C 17) 1.0987 -0.000029 -0.0000 1.0987 54. B(H 50,C 18) 1.1066 -0.000088 0.0002 1.1068 55. B(H 51,C 19) 1.1033 -0.000025 -0.0001 1.1032 56. B(H 52,C 19) 1.1022 -0.000025 0.0000 1.1022 57. A(H 20,C 0,H 21) 116.69 0.000033 0.00 116.69 58. A(C 1,C 0,H 21) 121.01 0.000013 -0.01 121.00 59. A(C 1,C 0,H 20) 122.30 -0.000047 0.01 122.31 60. A(C 2,C 1,H 22) 115.69 0.000138 -0.04 115.65 61. A(C 0,C 1,C 2) 125.65 -0.000149 0.03 125.68 62. A(C 0,C 1,H 22) 118.63 0.000013 0.00 118.64 63. A(C 4,C 2,C 19) 108.63 0.000025 -0.00 108.63 64. A(C 3,C 2,C 4) 110.61 -0.000092 -0.00 110.61 65. A(C 1,C 2,C 4) 110.76 0.000060 0.03 110.79 66. A(C 1,C 2,C 3) 108.09 0.000070 -0.01 108.08 67. A(C 3,C 2,C 19) 110.66 0.000040 -0.00 110.66 68. A(C 1,C 2,C 19) 108.06 -0.000102 -0.00 108.05 69. A(H 24,C 3,H 25) 108.03 0.000052 -0.01 108.02 70. A(H 23,C 3,H 25) 107.58 -0.000016 0.00 107.58 71. A(H 23,C 3,H 24) 107.75 0.000016 0.00 107.76 72. A(C 2,C 3,H 23) 110.40 -0.000024 0.01 110.41 73. A(C 2,C 3,H 25) 109.94 -0.000030 -0.00 109.94 74. A(C 2,C 3,H 24) 112.95 0.000002 -0.01 112.94 75. A(C 5,C 4,H 26) 108.34 0.000055 -0.00 108.33 76. A(C 2,C 4,H 27) 108.97 0.000068 -0.00 108.97 77. A(C 2,C 4,C 5) 113.63 -0.000050 0.03 113.66 78. A(C 2,C 4,H 26) 109.85 -0.000036 -0.01 109.84 79. A(C 5,C 4,H 27) 109.74 0.000026 -0.01 109.73 80. A(H 26,C 4,H 27) 106.04 -0.000066 -0.00 106.04 81. A(C 6,C 5,H 28) 110.42 -0.000043 -0.02 110.39 82. A(C 4,C 5,C 6) 111.88 0.000044 0.03 111.91 83. A(C 4,C 5,H 28) 108.51 -0.000031 -0.06 108.46 84. A(C 4,C 5,H 29) 109.87 -0.000010 0.01 109.87 85. A(C 6,C 5,H 29) 109.00 -0.000025 0.05 109.05 86. A(H 28,C 5,H 29) 107.05 0.000066 -0.01 107.04 87. A(C 5,C 6,C 18) 109.04 -0.000290 -0.15 108.89 88. A(C 7,C 6,C 18) 112.06 0.000194 0.06 112.12 89. A(C 8,C 6,C 18) 111.83 0.000401 -0.19 111.64 90. A(C 7,C 6,C 8) 99.62 -0.000944 0.60 100.22 91. A(C 5,C 6,C 8) 114.36 0.000454 -0.28 114.08 92. A(C 5,C 6,C 7) 109.69 0.000170 0.02 109.72 93. A(H 30,C 7,H 32) 107.98 0.000280 -0.15 107.83 94. A(C 6,C 7,H 32) 108.97 -0.000567 0.25 109.22 95. A(H 30,C 7,H 31) 108.41 -0.000100 -0.05 108.36 96. A(C 6,C 7,H 31) 113.26 0.000282 -0.15 113.11 97. A(C 6,C 7,H 30) 110.54 0.000057 0.04 110.58 98. A(H 31,C 7,H 32) 107.51 0.000055 0.05 107.56 99. A(C 6,C 8,C 15) 121.52 0.000096 -0.12 121.40 100. A(C 15,C 8,H 45) 48.38 -0.000037 1.19 49.57 101. A(C 9,C 8,H 45) 100.52 -0.000539 0.67 101.19 102. A(C 6,C 8,H 45) 117.81 0.000287 -1.18 116.63 103. A(C 6,C 8,C 9) 118.61 0.000004 -0.09 118.52 104. A(C 9,C 8,C 15) 119.82 -0.000115 0.24 120.06 105. A(C 8,C 9,C 10) 114.40 0.000674 -0.06 114.34 106. A(C 10,C 9,H 34) 112.03 0.000358 -0.17 111.87 107. A(H 33,C 9,H 34) 105.03 -0.000047 0.15 105.18 108. A(C 8,C 9,H 34) 107.85 -0.000539 0.17 108.01 109. A(C 10,C 9,H 33) 111.16 -0.000175 -0.01 111.15 110. A(C 8,C 9,H 33) 105.76 -0.000375 -0.05 105.71 111. A(C 9,C 10,C 11) 109.10 -0.000467 0.09 109.19 112. A(C 11,C 10,H 36) 111.49 0.000290 -0.05 111.44 113. A(H 35,C 10,H 36) 106.10 -0.000252 0.00 106.10 114. A(C 9,C 10,H 36) 109.52 0.000198 -0.01 109.51 115. A(C 11,C 10,H 35) 111.00 0.000533 -0.03 110.97 116. A(C 9,C 10,H 35) 109.59 -0.000299 -0.01 109.58 117. A(C 10,C 11,C 12) 112.73 -0.000181 0.03 112.76 118. A(H 37,C 11,H 38) 106.62 0.000107 0.00 106.62 119. A(C 12,C 11,H 38) 108.55 0.000088 -0.06 108.49 120. A(C 10,C 11,H 38) 111.35 -0.000094 -0.01 111.35 121. A(C 12,C 11,H 37) 108.92 -0.000233 -0.01 108.92 122. A(C 10,C 11,H 37) 108.46 0.000324 0.04 108.50 123. A(C 11,C 12,C 14) 110.89 0.000062 0.02 110.91 124. A(C 11,C 12,C 13) 107.32 0.000155 -0.05 107.27 125. A(C 14,C 12,C 15) 109.43 0.000218 0.11 109.54 126. A(C 13,C 12,C 15) 108.59 0.000325 -0.15 108.44 127. A(C 11,C 12,C 15) 111.07 -0.000496 0.10 111.17 128. A(C 13,C 12,C 14) 109.47 -0.000261 -0.04 109.43 129. A(H 39,C 13,H 41) 107.06 -0.000338 0.04 107.10 130. A(H 40,C 13,H 41) 107.59 0.000034 0.00 107.59 131. A(C 12,C 13,H 41) 108.34 0.000556 -0.08 108.26 132. A(H 39,C 13,H 40) 108.89 0.000048 0.04 108.92 133. A(C 12,C 13,H 40) 111.63 -0.000318 0.02 111.65 134. A(C 12,C 13,H 39) 113.09 0.000021 -0.02 113.06 135. A(H 43,C 14,H 44) 107.79 -0.000073 -0.01 107.78 136. A(H 42,C 14,H 44) 107.53 -0.000114 -0.01 107.52 137. A(C 12,C 14,H 44) 109.75 0.000340 -0.08 109.66 138. A(H 42,C 14,H 43) 108.24 0.000026 0.03 108.27 139. A(C 12,C 14,H 43) 111.81 0.000049 0.02 111.83 140. A(C 12,C 14,H 42) 111.56 -0.000233 0.05 111.61 141. A(C 16,C 15,H 45) 106.09 0.000884 -0.26 105.83 142. A(C 12,C 15,C 16) 116.01 -0.000862 0.09 116.10 143. A(C 12,C 15,H 45) 108.57 0.000495 0.41 108.98 144. A(C 8,C 15,H 45) 68.45 -0.000810 -1.92 66.53 145. A(C 8,C 15,C 16) 120.88 0.000394 0.11 120.99 146. A(C 8,C 15,C 12) 121.37 0.000379 0.29 121.66 147. A(H 46,C 16,H 47) 105.82 0.000229 -0.03 105.79 148. A(C 15,C 16,C 17) 114.41 -0.000716 0.10 114.51 149. A(C 17,C 16,H 47) 110.60 -0.000557 0.10 110.70 150. A(C 15,C 16,H 47) 108.54 0.000516 -0.13 108.41 151. A(C 17,C 16,H 46) 109.24 -0.000292 0.07 109.31 152. A(C 15,C 16,H 46) 107.85 0.000930 -0.12 107.73 153. A(C 16,C 17,C 18) 110.36 -0.000196 -0.04 110.33 154. A(C 18,C 17,H 49) 110.07 -0.000041 0.05 110.12 155. A(C 16,C 17,H 49) 109.39 0.000220 -0.05 109.34 156. A(C 18,C 17,H 48) 110.02 0.000130 -0.00 110.02 157. A(H 48,C 17,H 49) 106.18 -0.000017 0.04 106.22 158. A(C 16,C 17,H 48) 110.72 -0.000086 0.01 110.73 159. A(C 6,C 18,C 17) 110.87 0.000058 -0.03 110.85 160. A(C 19,C 18,H 50) 107.39 0.000086 -0.03 107.36 161. A(C 17,C 18,H 50) 107.65 0.000154 -0.02 107.63 162. A(C 6,C 18,H 50) 105.95 -0.000158 0.04 106.00 163. A(C 17,C 18,C 19) 112.47 -0.000372 0.01 112.48 164. A(C 6,C 18,C 19) 112.12 0.000244 0.03 112.14 165. A(H 51,C 19,H 52) 105.65 -0.000009 0.03 105.68 166. A(C 18,C 19,H 52) 108.21 -0.000100 0.03 108.23 167. A(C 2,C 19,H 52) 109.16 0.000009 -0.00 109.16 168. A(C 18,C 19,H 51) 109.70 0.000005 -0.02 109.68 169. A(C 2,C 19,H 51) 109.28 0.000021 0.01 109.30 170. A(C 2,C 19,C 18) 114.46 0.000067 -0.04 114.42 171. A(C 8,H 45,C 15) 63.18 0.000847 0.73 63.91 172. D(H 22,C 1,C 0,H 20) -179.48 0.000037 -0.04 -179.51 173. D(C 2,C 1,C 0,H 21) 178.00 0.000039 0.00 178.00 174. D(H 22,C 1,C 0,H 21) 0.34 -0.000010 -0.01 0.32 175. D(C 2,C 1,C 0,H 20) -1.81 0.000086 -0.02 -1.83 176. D(C 3,C 2,C 1,C 0) -80.05 0.000868 -0.46 -80.52 177. D(C 4,C 2,C 1,H 22) -141.01 0.000882 -0.44 -141.45 178. D(C 19,C 2,C 1,C 0) 160.14 0.000839 -0.45 159.70 179. D(C 4,C 2,C 1,C 0) 41.27 0.000836 -0.46 40.81 180. D(C 3,C 2,C 1,H 22) 97.67 0.000914 -0.44 97.23 181. D(H 24,C 3,C 2,C 19) -59.10 -0.000049 -0.04 -59.14 182. D(H 24,C 3,C 2,C 4) 61.34 -0.000052 -0.05 61.29 183. D(H 23,C 3,C 2,C 4) -177.94 -0.000046 -0.04 -177.98 184. D(H 23,C 3,C 2,C 1) -56.53 0.000016 -0.02 -56.55 185. D(H 24,C 3,C 2,C 1) -177.24 0.000010 -0.02 -177.27 186. D(H 23,C 3,C 2,C 19) 61.62 -0.000043 -0.03 61.58 187. D(H 26,C 4,C 2,C 19) 174.20 0.000010 -0.09 174.11 188. D(C 5,C 4,C 2,C 1) 171.20 -0.000075 -0.09 171.11 189. D(H 26,C 4,C 2,C 3) 52.56 0.000002 -0.08 52.48 190. D(H 26,C 4,C 2,C 1) -67.27 -0.000064 -0.08 -67.35 191. D(C 5,C 4,C 2,C 19) 52.67 -0.000001 -0.10 52.57 192. D(C 5,C 4,C 2,C 3) -68.98 -0.000009 -0.09 -69.07 193. D(H 28,C 5,C 4,H 27) -56.76 0.000037 0.05 -56.71 194. D(H 28,C 5,C 4,H 26) 58.59 0.000002 0.04 58.63 195. D(C 6,C 5,C 4,H 27) 65.30 -0.000010 0.00 65.31 196. D(H 28,C 5,C 4,C 2) -179.04 -0.000036 0.04 -179.00 197. D(C 6,C 5,C 4,H 26) -179.35 -0.000045 -0.01 -179.35 198. D(C 6,C 5,C 4,C 2) -56.98 -0.000083 0.00 -56.98 199. D(C 8,C 6,C 5,C 4) -178.47 0.000566 -0.51 -178.98 200. D(C 7,C 6,C 5,H 29) 170.73 -0.000237 0.03 170.77 201. D(C 7,C 6,C 5,C 4) -67.56 -0.000238 0.09 -67.46 202. D(C 7,C 6,C 5,H 28) 53.41 -0.000278 0.03 53.44 203. D(C 8,C 6,C 5,H 29) 59.82 0.000567 -0.57 59.25 204. D(C 8,C 6,C 5,H 28) -57.50 0.000526 -0.57 -58.08 205. D(H 31,C 7,C 6,C 8) -41.67 0.000111 -0.54 -42.21 206. D(H 31,C 7,C 6,C 5) -162.01 0.000011 -0.54 -162.55 207. D(H 30,C 7,C 6,C 18) -161.39 0.000245 -0.55 -161.94 208. D(H 30,C 7,C 6,C 8) 80.21 0.000224 -0.68 79.52 209. D(H 31,C 7,C 6,C 18) 76.73 0.000132 -0.41 76.32 210. D(H 30,C 7,C 6,C 5) -40.13 0.000124 -0.68 -40.81 211. D(C 15,C 8,C 6,C 7) 95.88 0.000373 -0.25 95.63 212. D(C 15,C 8,C 6,C 5) -147.25 0.000203 0.02 -147.23 213. D(C 9,C 8,C 6,C 18) 154.95 0.000069 0.14 155.09 214. D(C 9,C 8,C 6,C 7) -86.48 -0.000061 0.47 -86.01 215. D(C 9,C 8,C 6,C 5) 30.39 -0.000231 0.74 31.12 216. D(C 15,C 8,C 6,C 18) -22.69 0.000503 -0.58 -23.27 217. D(H 33,C 9,C 8,H 45) -165.32 0.000029 -0.20 -165.52 218. D(H 33,C 9,C 8,C 15) -117.57 -0.000310 1.56 -116.01 219. D(H 33,C 9,C 8,C 6) 64.75 0.000111 0.86 65.62 220. D(C 10,C 9,C 8,H 45) -42.65 -0.000040 -0.28 -42.93 221. D(C 10,C 9,C 8,C 15) 5.11 -0.000380 1.47 6.58 222. D(C 10,C 9,C 8,C 6) -172.57 0.000041 0.78 -171.80 223. D(H 35,C 10,C 9,H 33) -165.55 0.000152 -0.29 -165.84 224. D(H 35,C 10,C 9,C 8) 74.76 0.000296 -0.18 74.59 225. D(C 11,C 10,C 9,H 34) -170.09 0.000034 -0.23 -170.32 226. D(C 11,C 10,C 9,H 33) 72.74 -0.000022 -0.31 72.43 227. D(C 11,C 10,C 9,C 8) -46.95 0.000122 -0.19 -47.15 228. D(H 35,C 10,C 9,H 34) -48.37 0.000208 -0.22 -48.59 229. D(H 37,C 11,C 10,H 35) -177.02 0.000353 -0.28 -177.30 230. D(H 37,C 11,C 10,C 9) -56.16 0.000013 -0.25 -56.41 231. D(H 37,C 11,C 10,H 36) 64.92 0.000135 -0.23 64.69 232. D(C 12,C 11,C 10,H 36) -174.38 -0.000051 -0.20 -174.57 233. D(C 12,C 11,C 10,H 35) -56.32 0.000167 -0.24 -56.56 234. D(C 12,C 11,C 10,C 9) 64.54 -0.000174 -0.21 64.33 235. D(C 14,C 12,C 11,H 38) -39.73 0.000194 -0.34 -40.07 236. D(C 14,C 12,C 11,H 37) -155.45 0.000144 -0.30 -155.75 237. D(C 14,C 12,C 11,C 10) 84.11 0.000013 -0.37 83.75 238. D(C 13,C 12,C 11,H 38) 79.80 0.000007 -0.41 79.39 239. D(C 13,C 12,C 11,H 37) -35.92 -0.000042 -0.37 -36.30 240. D(C 13,C 12,C 11,C 10) -156.36 -0.000174 -0.44 -156.80 241. D(H 40,C 13,C 12,C 15) -48.83 0.000177 0.16 -48.67 242. D(H 40,C 13,C 12,C 14) -168.26 -0.000127 0.14 -168.11 243. D(H 40,C 13,C 12,C 11) 71.32 -0.000145 0.17 71.49 244. D(H 39,C 13,C 12,C 15) 74.37 0.000012 0.21 74.58 245. D(H 39,C 13,C 12,C 14) -45.06 -0.000293 0.19 -44.86 246. D(H 39,C 13,C 12,C 11) -165.48 -0.000311 0.22 -165.26 247. D(H 43,C 14,C 12,C 15) 67.76 -0.000258 -0.05 67.71 248. D(H 43,C 14,C 12,C 13) -173.33 0.000112 -0.19 -173.53 249. D(H 43,C 14,C 12,C 11) -55.11 0.000177 -0.27 -55.37 250. D(H 42,C 14,C 12,C 15) -53.61 -0.000159 -0.13 -53.75 251. D(H 42,C 14,C 12,C 13) 65.30 0.000210 -0.28 65.01 252. D(H 42,C 14,C 12,C 11) -176.48 0.000276 -0.35 -176.83 253. D(C 16,C 15,C 12,C 14) 66.76 0.000054 -0.28 66.48 254. D(C 16,C 15,C 12,C 13) -52.69 0.000050 -0.20 -52.90 255. D(C 8,C 15,C 12,C 14) -128.11 -0.000271 1.69 -126.42 256. D(C 8,C 15,C 12,C 13) 112.44 -0.000275 1.77 114.21 257. D(C 8,C 15,C 12,C 11) -5.35 -0.000374 1.86 -3.49 258. D(C 16,C 15,C 8,H 45) -96.37 -0.000489 1.42 -94.95 259. D(C 16,C 15,C 8,C 9) -173.19 0.000260 -0.35 -173.54 260. D(C 16,C 15,C 8,C 6) 4.42 -0.000177 0.37 4.79 261. D(C 16,C 15,C 12,C 11) -170.49 -0.000049 -0.11 -170.59 262. D(C 12,C 15,C 8,H 45) 99.21 0.000036 -0.65 98.57 263. D(C 12,C 15,C 8,C 9) 22.39 0.000785 -2.40 19.99 264. D(C 12,C 15,C 8,C 6) -160.00 0.000348 -1.69 -161.70 265. D(H 46,C 16,C 15,H 45) 32.93 -0.000082 2.40 35.32 266. D(H 46,C 16,C 15,C 12) -87.70 -0.000827 2.09 -85.61 267. D(H 46,C 16,C 15,C 8) 107.08 -0.000503 0.10 107.19 268. D(C 17,C 16,C 15,H 45) -88.83 0.000083 2.40 -86.43 269. D(C 17,C 16,C 15,C 12) 150.54 -0.000662 2.03 152.57 270. D(C 17,C 16,C 15,C 8) -14.67 -0.000337 0.04 -14.63 271. D(H 48,C 17,C 16,H 47) 44.06 -0.000012 -0.20 43.86 272. D(H 48,C 17,C 16,H 46) 160.14 -0.000226 -0.14 160.00 273. D(H 48,C 17,C 16,C 15) -78.87 0.000272 -0.18 -79.05 274. D(C 18,C 17,C 16,H 47) 166.13 -0.000039 -0.22 165.91 275. D(C 18,C 17,C 16,H 46) -77.79 -0.000253 -0.16 -77.95 276. D(C 18,C 17,C 16,C 15) 43.20 0.000245 -0.20 43.00 277. D(C 19,C 18,C 17,H 49) 50.00 -0.000225 -0.02 49.98 278. D(C 19,C 18,C 17,H 48) -66.67 -0.000256 -0.09 -66.76 279. D(C 19,C 18,C 17,C 16) 170.85 -0.000104 -0.08 170.77 280. D(C 6,C 18,C 17,H 49) 176.43 -0.000142 0.00 176.43 281. D(C 6,C 18,C 17,H 48) 59.75 -0.000174 -0.07 59.69 282. D(C 6,C 18,C 17,C 16) -62.72 -0.000021 -0.05 -62.78 283. D(C 19,C 18,C 6,C 8) 178.28 -0.000578 0.44 178.72 284. D(C 19,C 18,C 6,C 7) 67.39 0.000232 -0.22 67.17 285. D(C 19,C 18,C 6,C 5) -54.24 0.000090 -0.19 -54.43 286. D(C 17,C 18,C 6,C 8) 51.66 -0.000319 0.43 52.08 287. D(C 17,C 18,C 6,C 7) -59.23 0.000491 -0.24 -59.47 288. D(C 17,C 18,C 6,C 5) 179.13 0.000348 -0.20 178.93 289. D(C 2,C 19,C 18,H 50) -61.40 0.000031 0.12 -61.27 290. D(C 2,C 19,C 18,C 17) -179.65 0.000003 0.16 -179.49 291. D(C 2,C 19,C 18,C 6) 54.59 0.000025 0.17 54.76 292. D(H 51,C 19,C 2,C 4) 71.74 0.000136 -0.01 71.73 293. D(H 51,C 19,C 2,C 3) -166.65 0.000063 -0.02 -166.66 294. D(H 51,C 19,C 2,C 1) -48.48 0.000109 -0.04 -48.52 295. D(C 18,C 19,C 2,C 4) -51.73 0.000064 0.03 -51.69 296. D(C 18,C 19,C 2,C 3) 69.88 -0.000009 0.02 69.91 297. D(H 51,C 19,C 18,C 6) -68.66 -0.000055 0.20 -68.46 298. D(C 18,C 19,C 2,C 1) -171.95 0.000037 0.00 -171.94 299. D(H 51,C 19,C 18,H 50) 175.36 -0.000049 0.15 175.50 300. D(H 51,C 19,C 18,C 17) 57.10 -0.000077 0.19 57.29 301. D(C 8,H 45,C 15,C 16) 117.42 0.000068 -0.06 117.36 302. D(C 8,H 45,C 15,C 12) -117.24 -0.000138 0.13 -117.11 303. D(C 15,H 45,C 8,C 9) 120.78 0.000351 -0.70 120.07 304. D(C 15,H 45,C 8,C 6) -108.79 0.000096 -1.07 -109.86 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 6.963 %) Internal coordinates : 0.000 s ( 0.148 %) B/P matrices and projection : 0.012 s (36.623 %) Hessian update/contruction : 0.002 s ( 4.860 %) Making the step : 0.013 s (39.470 %) Converting the step to Cartesian: 0.001 s ( 2.599 %) Storing new data : 0.000 s ( 0.148 %) Checking convergence : 0.000 s ( 0.142 %) Final printing : 0.003 s ( 9.032 %) Total time : 0.032 s Time for energy+gradient : 69.871 s Time for complete geometry iter : 70.102 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 14 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.607598 -0.158794 -1.410422 C 4.500876 -0.897952 -1.379613 C 3.304892 -0.666511 -0.469588 C 3.636431 -1.254300 0.913690 C 2.985903 0.836048 -0.357721 C 1.669833 1.132165 0.364643 C 0.473446 0.433310 -0.310340 C 0.221467 1.062128 -1.718455 C -0.854346 0.712136 0.348969 C -1.056900 2.036454 1.018066 C -2.346084 2.144240 1.816352 C -3.497885 1.619495 0.978015 C -3.367696 0.120551 0.659279 C -4.195502 -0.150430 -0.610060 C -3.908176 -0.733394 1.812823 C -1.891388 -0.265812 0.374780 C -1.656441 -1.679105 -0.173780 C -0.406356 -1.824828 -1.030492 C 0.761649 -1.085747 -0.393069 C 2.089640 -1.382786 -1.087160 H 5.738210 0.724478 -0.779220 H 6.435354 -0.413694 -2.073914 H 4.437218 -1.776238 -2.032944 H 3.898594 -2.318586 0.825329 H 2.801335 -1.172299 1.626128 H 4.503078 -0.733556 1.344305 H 3.797402 1.351130 0.176745 H 2.961752 1.273320 -1.368741 H 1.518591 2.221042 0.380115 H 1.735324 0.799898 1.414679 H 0.338428 2.153722 -1.680491 H -0.775945 0.834640 -2.120312 H 0.961401 0.669355 -2.427083 H -1.024755 2.789155 0.208073 H -0.172773 2.242959 1.638195 H -2.248633 1.572514 2.755279 H -2.507932 3.188623 2.111298 H -3.527771 2.185286 0.031266 H -4.463661 1.787464 1.475225 H -4.383081 -1.217699 -0.781108 H -3.717522 0.276162 -1.505592 H -5.174559 0.335130 -0.492882 H -3.769531 -1.807270 1.621215 H -3.419458 -0.487371 2.768195 H -4.985947 -0.554955 1.931507 H -1.265331 -0.207127 1.407072 H -1.591289 -2.365047 0.684838 H -2.546362 -1.985368 -0.732717 H -0.584175 -1.442274 -2.047555 H -0.163771 -2.890679 -1.141446 H 0.849958 -1.436866 0.652852 H 2.016767 -1.121072 -2.156409 H 2.258122 -2.471643 -1.057816 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.596825 -0.300077 -2.665312 1 C 6.0000 0 12.011 8.505423 -1.696884 -2.607091 2 C 6.0000 0 12.011 6.245341 -1.259524 -0.887393 3 C 6.0000 0 12.011 6.871858 -2.370283 1.726625 4 C 6.0000 0 12.011 5.642539 1.579902 -0.675995 5 C 6.0000 0 12.011 3.155527 2.139481 0.689076 6 C 6.0000 0 12.011 0.894683 0.818838 -0.586457 7 C 6.0000 0 12.011 0.418511 2.007130 -3.247409 8 C 6.0000 0 12.011 -1.614479 1.345741 0.659455 9 C 6.0000 0 12.011 -1.997252 3.848341 1.923866 10 C 6.0000 0 12.011 -4.433455 4.052027 3.432409 11 C 6.0000 0 12.011 -6.610046 3.060402 1.848181 12 C 6.0000 0 12.011 -6.364023 0.227808 1.245856 13 C 6.0000 0 12.011 -7.928351 -0.284272 -1.152847 14 C 6.0000 0 12.011 -7.385382 -1.385914 3.425738 15 C 6.0000 0 12.011 -3.574204 -0.502313 0.708231 16 C 6.0000 0 12.011 -3.130221 -3.173048 -0.328396 17 C 6.0000 0 12.011 -0.767901 -3.448424 -1.947347 18 C 6.0000 0 12.011 1.439307 -2.051765 -0.742793 19 C 6.0000 0 12.011 3.948847 -2.613087 -2.054435 20 H 1.0000 0 1.008 10.843646 1.369066 -1.472513 21 H 1.0000 0 1.008 12.161056 -0.781768 -3.919129 22 H 1.0000 0 1.008 8.385126 -3.356603 -3.841708 23 H 1.0000 0 1.008 7.367276 -4.381493 1.559645 24 H 1.0000 0 1.008 5.293756 -2.215325 3.072936 25 H 1.0000 0 1.008 8.509585 -1.386220 2.540369 26 H 1.0000 0 1.008 7.176051 2.553266 0.333999 27 H 1.0000 0 1.008 5.596900 2.406226 -2.586545 28 H 1.0000 0 1.008 2.869722 4.197161 0.718313 29 H 1.0000 0 1.008 3.279287 1.511588 2.673355 30 H 1.0000 0 1.008 0.639536 4.069945 -3.175669 31 H 1.0000 0 1.008 -1.466323 1.577241 -4.006808 32 H 1.0000 0 1.008 1.816785 1.264898 -4.586522 33 H 1.0000 0 1.008 -1.936506 5.270738 0.393202 34 H 1.0000 0 1.008 -0.326494 4.238578 3.095740 35 H 1.0000 0 1.008 -4.249301 2.971620 5.206723 36 H 1.0000 0 1.008 -4.739305 6.025625 3.989774 37 H 1.0000 0 1.008 -6.666521 4.129592 0.059083 38 H 1.0000 0 1.008 -8.435097 3.377818 2.787771 39 H 1.0000 0 1.008 -8.282822 -2.301118 -1.476081 40 H 1.0000 0 1.008 -7.025098 0.521870 -2.845157 41 H 1.0000 0 1.008 -9.778499 0.633305 -0.931412 42 H 1.0000 0 1.008 -7.123382 -3.415246 3.063652 43 H 1.0000 0 1.008 -6.461840 -0.920997 5.231130 44 H 1.0000 0 1.008 -9.422074 -1.048713 3.650020 45 H 1.0000 0 1.008 -2.391129 -0.391413 2.658981 46 H 1.0000 0 1.008 -3.007100 -4.469291 1.294157 47 H 1.0000 0 1.008 -4.811926 -3.751802 -1.384635 48 H 1.0000 0 1.008 -1.103930 -2.725503 -3.869318 49 H 1.0000 0 1.008 -0.309482 -5.462592 -2.157021 50 H 1.0000 0 1.008 1.606187 -2.715284 1.233711 51 H 1.0000 0 1.008 3.811137 -2.118519 -4.075022 52 H 1.0000 0 1.008 4.267232 -4.670728 -1.998982 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331216960965 0.00000000 0.00000000 C 2 1 0 1.520554943290 125.67874295 0.00000000 C 3 2 1 1.539114324003 108.07904344 279.48334200 C 3 2 1 1.540114345355 110.78591807 40.80791366 C 5 3 2 1.530207859973 113.65447613 171.10793900 C 6 5 3 1.541214052315 111.90934316 303.02259742 C 7 6 5 1.562592103539 109.71626662 292.53478986 C 7 6 5 1.508463166133 114.08270476 181.01932195 C 9 7 6 1.497511414234 118.54250138 31.10937701 C 10 9 7 1.520155377967 114.33349749 188.20259847 C 11 10 9 1.518161706521 109.20310240 312.86118995 C 12 11 10 1.537977813067 112.77366877 64.34072362 C 13 12 11 1.539453066007 107.27262474 203.21241775 C 13 12 11 1.533624247637 110.91412789 83.75471750 C 9 7 6 1.425659372161 121.42674696 212.77464654 C 16 9 7 1.534116282475 120.93475966 4.75380379 C 17 16 9 1.522466508154 114.52789669 345.41702516 C 18 17 16 1.522097976652 110.36190515 42.97881918 C 19 18 17 1.527597851381 112.48231537 170.76734676 H 1 2 3 1.093455870601 122.30767019 358.16811738 H 1 2 3 1.091042429693 121.00355403 178.00479378 H 2 1 3 1.096485025458 118.63523328 182.31872249 H 4 3 2 1.099656219000 110.41108544 303.45396661 H 4 3 2 1.100761405554 112.94335493 182.73174032 H 4 3 2 1.098945539854 109.94254668 62.00284586 H 5 3 2 1.099770470414 109.84049255 292.65142400 H 5 3 2 1.101794073845 108.97065691 48.40937713 H 6 5 3 1.099439334659 108.45803419 181.00324272 H 6 5 3 1.103297263847 109.87379344 64.31419094 H 8 7 6 1.098498635994 110.58383321 319.18691869 H 8 7 6 1.099122143549 113.11118554 197.44917825 H 8 7 6 1.097235911261 109.21936148 77.69927130 H 10 9 7 1.106200223678 105.70277430 65.61422329 H 10 9 7 1.099493250122 108.01912004 313.43831712 H 11 10 9 1.103608638615 109.58203038 74.59460777 H 11 10 9 1.097234425159 109.49616216 190.59085221 H 12 11 10 1.103334759105 108.49000820 303.59742546 H 12 11 10 1.099160405361 111.34617223 186.56732411 H 14 13 12 1.097044285174 113.06343739 194.73398968 H 14 13 12 1.101101193958 111.65287829 71.48398848 H 14 13 12 1.099113710579 108.25957340 313.22867014 H 15 13 12 1.099611742535 111.60972386 183.17251935 H 15 13 12 1.100957888467 111.82899182 304.63124310 H 15 13 12 1.098870263104 109.66219676 64.13269242 H 16 9 7 1.208725808540 66.75871912 99.69854563 H 17 16 9 1.100902411117 107.70909530 107.23527208 H 17 16 9 1.094608078284 108.41119449 221.26825210 H 18 17 16 1.101083120636 110.72715864 280.93719560 H 18 17 16 1.098725633957 109.32727983 164.23751856 H 19 18 17 1.106812409348 107.63349229 52.71179623 H 20 19 18 1.103221721956 109.68348729 57.28670929 H 20 19 18 1.102205143066 108.23301867 302.44945823 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515635481055 0.00000000 0.00000000 C 2 1 0 2.873432414399 125.67874295 0.00000000 C 3 2 1 2.908504561161 108.07904344 279.48334200 C 3 2 1 2.910394327644 110.78591807 40.80791366 C 5 3 2 2.891673783322 113.65447613 171.10793900 C 6 5 3 2.912472472625 111.90934316 303.02259742 C 7 6 5 2.952871134716 109.71626662 292.53478986 C 7 6 5 2.850582267099 114.08270476 181.01932195 C 9 7 6 2.829886455324 118.54250138 31.10937701 C 10 9 7 2.872677345365 114.33349749 188.20259847 C 11 10 9 2.868909852332 109.20310240 312.86118995 C 12 11 10 2.906356866744 112.77366877 64.34072362 C 13 12 11 2.909144690778 107.27262474 203.21241775 C 13 12 11 2.898129820375 110.91412789 83.75471750 C 9 7 6 2.694105773643 121.42674696 212.77464654 C 16 9 7 2.899059631466 120.93475966 4.75380379 C 17 16 9 2.877044748479 114.52789669 345.41702516 C 18 17 16 2.876348324867 110.36190515 42.97881918 C 19 18 17 2.886741581877 112.48231537 170.76734676 H 1 2 3 2.066332134963 122.30767019 358.16811738 H 1 2 3 2.061771392608 121.00355403 178.00479378 H 2 1 3 2.072056408060 118.63523328 182.31872249 H 4 3 2 2.078049095373 110.41108544 303.45396661 H 4 3 2 2.080137595288 112.94335493 182.73174032 H 4 3 2 2.076706106418 109.94254668 62.00284586 H 5 3 2 2.078264999256 109.84049255 292.65142400 H 5 3 2 2.082089055545 108.97065691 48.40937713 H 6 5 3 2.077639243365 108.45803419 181.00324272 H 6 5 3 2.084929672975 109.87379344 64.31419094 H 8 7 6 2.075861580515 110.58383321 319.18691869 H 8 7 6 2.077039839036 113.11118554 197.44917825 H 8 7 6 2.073475376587 109.21936148 77.69927130 H 10 9 7 2.090415472033 105.70277430 65.61422329 H 10 9 7 2.077741128826 108.01912004 313.43831712 H 11 10 9 2.085518086012 109.58203038 74.59460777 H 11 10 9 2.073472568260 109.49616216 190.59085221 H 12 11 10 2.085000528745 108.49000820 303.59742546 H 12 11 10 2.077112143383 111.34617223 186.56732411 H 14 13 12 2.073113255762 113.06343739 194.73398968 H 14 13 12 2.080779702314 111.65287829 71.48398848 H 14 13 12 2.077023903033 108.25957340 313.22867014 H 15 13 12 2.077965047036 111.60972386 183.17251935 H 15 13 12 2.080508894183 111.82899182 304.63124310 H 15 13 12 2.076563853977 109.66219676 64.13269242 H 16 9 7 2.284160749144 66.75871912 99.69854563 H 17 16 9 2.080404057185 107.70909530 107.23527208 H 17 16 9 2.068509491935 108.41119449 221.26825210 H 18 17 16 2.080745548686 110.72715864 280.93719560 H 18 17 16 2.076290544498 109.32727983 164.23751856 H 19 18 17 2.091572335293 107.63349229 52.71179623 H 20 19 18 2.084786919489 109.68348729 57.28670929 H 20 19 18 2.082865863794 108.23301867 302.44945823 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19160 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43552 la=0 lb=0: 6653 shell pairs la=1 lb=0: 7325 shell pairs la=1 lb=1: 2040 shell pairs la=2 lb=0: 1948 shell pairs la=2 lb=1: 1050 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.744297723462 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.821e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.033 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554506 Total number of batches ... 8690 Average number of points per batch ... 63 Average number of grid points per atom ... 10462 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57803 Total number of batches ... 484 Average number of points per batch ... 119 Average number of grid points per atom ... 1091 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124935 Total number of batches ... 1005 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243067 Total number of batches ... 1927 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7698899628933304 0.00e+00 6.57e-05 3.01e-03 1.04e-02 0.700 5.6 2 -780.7701791422657607 -2.89e-04 5.82e-05 2.27e-03 8.39e-03 0.700 2.2 ***Turning on AO-DIIS*** 3 -780.7704172767732871 -2.38e-04 5.10e-05 1.64e-03 6.50e-03 0.700 2.1 4 -780.7706020002572131 -1.85e-04 1.34e-04 4.21e-03 4.76e-03 0.000 2.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7711139835212180 -5.12e-04 1.48e-05 6.47e-04 5.69e-04 2.3 *** Restarting incremental Fock matrix formation *** 6 -780.7711170903055518 -3.11e-06 1.04e-05 3.94e-04 1.39e-04 5.5 7 -780.7711181464380843 -1.06e-06 6.91e-06 3.25e-04 3.89e-05 3.1 8 -780.7711182606929015 -1.14e-07 2.09e-06 7.85e-05 1.49e-05 3.0 9 -780.7711183132926180 -5.26e-08 5.56e-07 1.63e-05 2.84e-06 2.6 10 -780.7711183140297635 -7.37e-10 1.70e-07 6.36e-06 1.38e-06 2.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.675 sec) Old exchange energy : -62.124968324 Eh New exchange energy : -62.124942208 Eh Exchange energy change after final integration : 0.000026116 Eh Total energy after final integration : -780.771092198 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77109219810893 Eh -21245.86154 eV Components: Nuclear Repulsion : 1735.74429772346207 Eh 47232.00357 eV Electronic Energy : -2516.51541603749138 Eh -68477.86582 eV One Electron Energy: -4480.51425308361013 Eh -121920.99117 eV Two Electron Energy: 1963.99883704611852 Eh 53443.12535 eV Virial components: Potential Energy : -1551.97674118291343 Eh -42231.43413 eV Kinetic Energy : 771.20564898480461 Eh 20985.57259 eV Virial Ratio : 2.01240323281591 DFT components: N(Alpha) : 76.000014707611 electrons N(Beta) : 76.000014707611 electrons N(Total) : 152.000029415222 electrons E(XC) : -58.014595802547 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.3715e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.3593e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6954e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 5.6946e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3787e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.6297e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 38 sec Finished LeanSCF after 40.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 100.4 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1575, -0.0002, -0.0497) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.771092198109 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.0 sec) XC gradient ... done ( 5.1 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000435031 -0.000733147 0.000788311 2 C : -0.000200964 0.000381499 -0.000604919 3 C : 0.000140906 -0.000652512 0.000551073 4 C : 0.000246233 0.000552564 0.000177929 5 C : -0.000409462 0.000047954 -0.000596701 6 C : 0.000130601 0.000232039 0.000056457 7 C : -0.000170234 -0.000888650 0.002146757 8 C : -0.001130211 0.000450707 -0.000294638 9 C : -0.001397253 -0.000563905 -0.000490873 10 C : -0.000491447 -0.002253821 0.001036689 11 C : -0.000010807 0.000332961 -0.000197769 12 C : 0.000027147 -0.000813150 -0.000575000 13 C : -0.001087972 -0.000057373 -0.001374991 14 C : -0.000242563 0.000376368 0.000793858 15 C : -0.000342484 0.000575723 -0.000616724 16 C : 0.003579918 0.002209838 0.004860006 17 C : -0.000614585 -0.002037642 0.000263116 18 C : -0.000816782 -0.000123795 -0.000160042 19 C : 0.000176097 0.000072086 0.000123222 20 C : 0.000082154 -0.000134506 0.000317072 21 H : 0.000001643 0.000006200 0.000097180 22 H : -0.000010138 0.000008144 -0.000021752 23 H : -0.000387377 0.000538333 -0.000723888 24 H : -0.000028449 0.000004940 -0.000004902 25 H : -0.000005654 0.000041576 0.000016648 26 H : 0.000021482 0.000000423 -0.000013675 27 H : 0.000033356 0.000002713 -0.000042376 28 H : 0.000026458 0.000046621 0.000021563 29 H : -0.000063437 0.000005942 0.000069950 30 H : 0.000102120 -0.000133747 -0.000115188 31 H : 0.000197356 -0.000003126 -0.000052331 32 H : 0.000008659 0.000254707 0.000039169 33 H : 0.000060911 -0.000190199 0.000212724 34 H : 0.000147876 0.000184080 -0.000259611 35 H : 0.000367200 -0.000265647 -0.000021178 36 H : 0.000516214 0.000270453 0.000112599 37 H : 0.000025431 -0.000051201 0.000239786 38 H : 0.000033393 -0.000280351 -0.000261328 39 H : 0.000076576 0.000007354 0.000150085 40 H : 0.000064925 -0.000007751 -0.000141995 41 H : 0.000084005 0.000098737 0.000098050 42 H : -0.000125325 -0.000203585 -0.000208152 43 H : 0.000160757 -0.000069155 -0.000030785 44 H : -0.000042229 0.000037293 0.000064572 45 H : -0.000064145 -0.000126732 0.000146804 46 H : -0.000263948 0.002936170 -0.004655628 47 H : 0.000877552 -0.000108031 -0.000534933 48 H : 0.000308342 -0.000140350 -0.000218158 49 H : -0.000167223 0.000171988 0.000079342 50 H : 0.000140916 0.000077706 -0.000184218 51 H : -0.000006853 0.000102895 -0.000049102 52 H : 0.000052896 -0.000209535 -0.000029306 53 H : -0.000046610 0.000019895 0.000017204 Difference to translation invariance: : -0.0000000001 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0001743584 -0.0000833149 0.0003093106 Norm of the Cartesian gradient ... 0.0103146859 RMS gradient ... 0.0008180078 MAX gradient ... 0.0048600061 ------- TIMINGS ------- Total SCF gradient time .... 22.988 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.148 sec ( 0.6%) RI-J Coulomb gradient .... 0.692 sec ( 3.0%) COSX gradient .... 17.000 sec ( 74.0%) XC gradient .... 5.146 sec ( 22.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 108.7 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 53 Number of internal coordinates .... 304 Current Energy .... -780.771092198 Eh Current gradient norm .... 0.010314686 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.225 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002683677 -0.002426575 0.001466377 0.002209942 0.002839806 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00268368 and components: 1. -0.00057915 2. -0.00872458 3. 0.00170586 4. -0.00645550 5. -0.00073494 6. -0.00244954 7. 0.01490830 8. -0.02848110 9. -0.01449549 10. 0.00006252 11. 0.00226036 12. 0.00052087 13. -0.00404557 14. -0.00207480 15. 0.01858882 16. 0.01916285 17. 0.01051469 18. 0.00146080 19. -0.00012300 20. -0.00011702 21. 0.00063922 22. 0.00253118 23. -0.00259291 24. -0.00004965 25. 0.00079136 26. 0.00060756 27. 0.00040671 28. -0.00011120 29. -0.00006168 30. 0.00069925 31. 0.00010426 32. -0.00038197 33. -0.00087118 34. 0.00025298 35. 0.00053627 36. 0.00173394 37. 0.00347758 38. -0.00032625 39. -0.00009621 40. 0.00052698 41. 0.00004849 42. 0.00014956 43. 0.00018145 44. 0.00042783 45. 0.00049212 46. 0.00023795 47. 0.00005573 48. -0.08837476 49. 0.25600839 50. -0.00145825 51. 0.00002427 52. 0.00062929 53. 0.00006490 54. -0.00113259 55. 0.00030104 56. -0.00017360 57. -0.00040791 58. -0.00475097 59. 0.00517486 60. -0.02162670 61. 0.02174428 62. -0.00094712 63. 0.00499993 64. -0.00078104 65. 0.01999162 66. -0.01540551 67. 0.00125856 68. -0.01011493 69. 0.00550009 70. 0.00121018 71. -0.00349736 72. 0.00183319 73. -0.00403638 74. -0.00081314 75. -0.00913854 76. 0.00104523 77. -0.00129155 78. 0.00424975 79. 0.00201850 80. 0.00345134 81. 0.00108306 82. 0.00149867 83. 0.00049650 84. 0.00042459 85. -0.00363566 86. 0.00010410 87. 0.00721844 88. -0.00362737 89. 0.00983876 90. -0.03030833 91. 0.01399076 92. -0.00030170 93. 0.00835418 94. -0.01418134 95. 0.00298515 96. 0.00744464 97. -0.00210276 98. -0.00226152 99. 0.00685697 100. -0.08396078 101. -0.03137993 102. 0.07627193 103. 0.00580352 104. -0.01401764 105. 0.00498231 106. 0.00913942 107. -0.00879248 108. -0.00496377 109. -0.00025428 110. -0.00195860 111. -0.00346685 112. 0.00214530 113. 0.00092785 114. -0.00079702 115. -0.00043534 116. 0.00178328 117. -0.00186843 118. -0.00112309 119. 0.00272722 120. 0.00009532 121. 0.00202729 122. -0.00179185 123. -0.00247112 124. 0.00359586 125. -0.00817749 126. 0.01256886 127. -0.00526390 128. 0.00041966 129. -0.00219723 130. 0.00024905 131. 0.00376556 132. -0.00183387 133. 0.00004925 134. -0.00006247 135. 0.00031937 136. 0.00012337 137. 0.00346537 138. -0.00120977 139. 0.00005847 140. -0.00271153 141. 0.01158053 142. -0.00497989 143. -0.04772514 144. 0.14145012 145. -0.00716232 146. -0.01571557 147. -0.00110408 148. 0.00025453 149. -0.00885489 150. 0.00653124 151. 0.00048956 152. 0.00284676 153. 0.00943725 154. -0.00284927 155. 0.00168209 156. -0.00457263 157. -0.00277820 158. -0.00144372 159. 0.00167041 160. 0.00440885 161. 0.00490829 162. -0.00158094 163. -0.00443175 164. -0.00424805 165. -0.00088834 166. -0.00235323 167. -0.00125374 168. 0.00071111 169. -0.00164439 170. 0.00495934 171. -0.05748934 172. -0.00438411 173. -0.02777858 174. 0.00040503 175. -0.03256773 176. -0.36930484 177. -0.39497932 178. -0.35634564 179. -0.36786191 180. -0.39642226 181. 0.01099534 182. 0.01758217 183. 0.01384576 184. 0.02813528 185. 0.03187168 186. 0.00725893 187. -0.01554534 188. -0.00349760 189. -0.01986011 190. -0.01307796 191. -0.00596498 192. -0.01027975 193. 0.00386498 194. 0.00399328 195. 0.00653547 196. 0.00191311 197. 0.00666377 198. 0.00458359 199. 0.02861466 200. -0.00014227 201. -0.00111765 202. 0.00127423 203. 0.02959003 204. 0.03100654 205. 0.00970937 206. 0.00944366 207. 0.01052231 208. 0.01731587 209. 0.00291580 210. 0.01705016 211. 0.00457887 212. -0.00795479 213. -0.01586809 214. -0.03263728 215. -0.04517095 216. 0.02134806 217. 0.03563713 218. -0.07911253 219. -0.04313039 220. 0.03702422 221. -0.07772544 222. -0.04174329 223. 0.00881809 224. 0.00805444 225. 0.00509548 226. 0.01043058 227. 0.00966694 228. 0.00348298 229. 0.01107899 230. 0.01075552 231. 0.00881665 232. 0.00894664 233. 0.01120898 234. 0.01088551 235. 0.01604471 236. 0.01480658 237. 0.01687698 238. 0.01734727 239. 0.01610913 240. 0.01817954 241. -0.00513779 242. -0.00296723 243. -0.00236533 244. -0.00757097 245. -0.00540040 246. -0.00479851 247. -0.00462290 248. 0.00603606 249. 0.00922191 250. -0.00118114 251. 0.00947781 252. 0.01266367 253. 0.02809377 254. 0.02489761 255. -0.08670804 256. -0.08990419 257. -0.09891042 258. -0.09475978 259. 0.00742120 260. -0.02969343 261. 0.01589139 262. 0.02521347 263. 0.12739444 264. 0.09027981 265. -0.13958609 266. -0.08404868 267. 0.03154995 268. -0.14246617 269. -0.08692877 270. 0.02866987 271. -0.01661723 272. -0.02272641 273. -0.01853039 274. -0.01696662 275. -0.02307580 276. -0.01887978 277. 0.01682767 278. 0.02459930 279. 0.02317691 280. 0.00903335 281. 0.01680497 282. 0.01538259 283. -0.02331083 284. 0.01021430 285. 0.00800145 286. -0.01542927 287. 0.01809586 288. 0.01588301 289. -0.01123779 290. -0.01751092 291. -0.01280721 292. 0.00936657 293. 0.01243711 294. -0.01165059 295. 0.00613583 296. 0.00920637 297. -0.01479920 298. -0.01488133 299. -0.01322979 300. -0.01950291 301. 0.00711970 302. -0.02020736 303. 0.03774453 304. 0.07167373 Lambda that maximizes along the TS mode: 0.00089383 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00044813 step = -0.05197844 In cycle 2: lambdaN = -0.00057398 step = 0.00012585 In cycle 3: lambdaN = -0.00057403 step = 0.00000005 In cycle 4: lambdaN = -0.00057403 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0521 fct2 99990.0524 fct3 0.0000 lambda1 -0.0524 lambda2 -99990.0524 Using lambda anyway Hessian diagonal increased by 0.0026 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00005710 and components: 1. -0.00057915 2. -0.00872458 3. 0.00170586 4. -0.00645550 5. -0.00073494 6. -0.00244954 7. 0.01490830 8. -0.02848110 9. -0.01449549 10. 0.00006252 11. 0.00226036 12. 0.00052087 13. -0.00404557 14. -0.00207480 15. 0.01858882 16. 0.01916285 17. 0.01051469 18. 0.00146080 19. -0.00012300 20. -0.00011702 21. 0.00063922 22. 0.00253118 23. -0.00259291 24. -0.00004965 25. 0.00079136 26. 0.00060756 27. 0.00040671 28. -0.00011120 29. -0.00006168 30. 0.00069925 31. 0.00010426 32. -0.00038197 33. -0.00087118 34. 0.00025298 35. 0.00053627 36. 0.00173394 37. 0.00347758 38. -0.00032625 39. -0.00009621 40. 0.00052698 41. 0.00004849 42. 0.00014956 43. 0.00018145 44. 0.00042783 45. 0.00049212 46. 0.00023795 47. 0.00005573 48. -0.08837476 49. 0.25600839 50. -0.00145825 51. 0.00002427 52. 0.00062929 53. 0.00006490 54. -0.00113259 55. 0.00030104 56. -0.00017360 57. -0.00040791 58. -0.00475097 59. 0.00517486 60. -0.02162670 61. 0.02174428 62. -0.00094712 63. 0.00499993 64. -0.00078104 65. 0.01999162 66. -0.01540551 67. 0.00125856 68. -0.01011493 69. 0.00550009 70. 0.00121018 71. -0.00349736 72. 0.00183319 73. -0.00403638 74. -0.00081314 75. -0.00913854 76. 0.00104523 77. -0.00129155 78. 0.00424975 79. 0.00201850 80. 0.00345134 81. 0.00108306 82. 0.00149867 83. 0.00049650 84. 0.00042459 85. -0.00363566 86. 0.00010410 87. 0.00721844 88. -0.00362737 89. 0.00983876 90. -0.03030833 91. 0.01399076 92. -0.00030170 93. 0.00835418 94. -0.01418134 95. 0.00298515 96. 0.00744464 97. -0.00210276 98. -0.00226152 99. 0.00685697 100. -0.08396078 101. -0.03137993 102. 0.07627193 103. 0.00580352 104. -0.01401764 105. 0.00498231 106. 0.00913942 107. -0.00879248 108. -0.00496377 109. -0.00025428 110. -0.00195860 111. -0.00346685 112. 0.00214530 113. 0.00092785 114. -0.00079702 115. -0.00043534 116. 0.00178328 117. -0.00186843 118. -0.00112309 119. 0.00272722 120. 0.00009532 121. 0.00202729 122. -0.00179185 123. -0.00247112 124. 0.00359586 125. -0.00817749 126. 0.01256886 127. -0.00526390 128. 0.00041966 129. -0.00219723 130. 0.00024905 131. 0.00376556 132. -0.00183387 133. 0.00004925 134. -0.00006247 135. 0.00031937 136. 0.00012337 137. 0.00346537 138. -0.00120977 139. 0.00005847 140. -0.00271153 141. 0.01158053 142. -0.00497989 143. -0.04772514 144. 0.14145012 145. -0.00716232 146. -0.01571557 147. -0.00110408 148. 0.00025453 149. -0.00885489 150. 0.00653124 151. 0.00048956 152. 0.00284676 153. 0.00943725 154. -0.00284927 155. 0.00168209 156. -0.00457263 157. -0.00277820 158. -0.00144372 159. 0.00167041 160. 0.00440885 161. 0.00490829 162. -0.00158094 163. -0.00443175 164. -0.00424805 165. -0.00088834 166. -0.00235323 167. -0.00125374 168. 0.00071111 169. -0.00164439 170. 0.00495934 171. -0.05748934 172. -0.00438411 173. -0.02777858 174. 0.00040503 175. -0.03256773 176. -0.36930484 177. -0.39497932 178. -0.35634564 179. -0.36786191 180. -0.39642226 181. 0.01099534 182. 0.01758217 183. 0.01384576 184. 0.02813528 185. 0.03187168 186. 0.00725893 187. -0.01554534 188. -0.00349760 189. -0.01986011 190. -0.01307796 191. -0.00596498 192. -0.01027975 193. 0.00386498 194. 0.00399328 195. 0.00653547 196. 0.00191311 197. 0.00666377 198. 0.00458359 199. 0.02861466 200. -0.00014227 201. -0.00111765 202. 0.00127423 203. 0.02959003 204. 0.03100654 205. 0.00970937 206. 0.00944366 207. 0.01052231 208. 0.01731587 209. 0.00291580 210. 0.01705016 211. 0.00457887 212. -0.00795479 213. -0.01586809 214. -0.03263728 215. -0.04517095 216. 0.02134806 217. 0.03563713 218. -0.07911253 219. -0.04313039 220. 0.03702422 221. -0.07772544 222. -0.04174329 223. 0.00881809 224. 0.00805444 225. 0.00509548 226. 0.01043058 227. 0.00966694 228. 0.00348298 229. 0.01107899 230. 0.01075552 231. 0.00881665 232. 0.00894664 233. 0.01120898 234. 0.01088551 235. 0.01604471 236. 0.01480658 237. 0.01687698 238. 0.01734727 239. 0.01610913 240. 0.01817954 241. -0.00513779 242. -0.00296723 243. -0.00236533 244. -0.00757097 245. -0.00540040 246. -0.00479851 247. -0.00462290 248. 0.00603606 249. 0.00922191 250. -0.00118114 251. 0.00947781 252. 0.01266367 253. 0.02809377 254. 0.02489761 255. -0.08670804 256. -0.08990419 257. -0.09891042 258. -0.09475978 259. 0.00742120 260. -0.02969343 261. 0.01589139 262. 0.02521347 263. 0.12739444 264. 0.09027981 265. -0.13958609 266. -0.08404868 267. 0.03154995 268. -0.14246617 269. -0.08692877 270. 0.02866987 271. -0.01661723 272. -0.02272641 273. -0.01853039 274. -0.01696662 275. -0.02307580 276. -0.01887978 277. 0.01682767 278. 0.02459930 279. 0.02317691 280. 0.00903335 281. 0.01680497 282. 0.01538259 283. -0.02331083 284. 0.01021430 285. 0.00800145 286. -0.01542927 287. 0.01809586 288. 0.01588301 289. -0.01123779 290. -0.01751092 291. -0.01280721 292. 0.00936657 293. 0.01243711 294. -0.01165059 295. 0.00613583 296. 0.00920637 297. -0.01479920 298. -0.01488133 299. -0.01322979 300. -0.01950291 301. 0.00711970 302. -0.02020736 303. 0.03774453 304. 0.07167373 Lambda that maximizes along the TS mode: 0.00175989 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00022059 step = 0.00022059 In cycle 2: lambdaN = -0.00065932 step = 0.00043873 In cycle 3: lambdaN = -0.00121478 step = 0.00055545 In cycle 4: lambdaN = -0.00142515 step = 0.00021037 In cycle 5: lambdaN = -0.00143593 step = 0.00001079 In cycle 6: lambdaN = -0.00143596 step = 0.00000002 In cycle 7: lambdaN = -0.00143596 step = 0.00000000 Lambda that minimizes along all other modes: -0.00143596 Calculated stepsize too large ( 1.1670 > 0.2250). Scaled with 0.1928. The final length of the internal step .... 0.2250 Converting the step to Cartesian space: Initial RMS(Int)= 0.0129046350 Transforming coordinates: Iter 0: RMS(Cart)= 0.0500011594 RMS(Int)= 0.0128621232 done Storing new coordinates .... done The predicted energy change is .... 0.105939262 Previously predicted energy change .... 0.045077852 Actually observed energy change .... -0.000184805 Ratio of predicted to observed change .... 0.004099682 New trust radius .... 0.150000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001848049 0.0000050000 NO RMS gradient 0.0003989788 0.0001000000 NO MAX gradient 0.0033371256 0.0003000000 NO RMS step 0.0129046350 0.0020000000 NO MAX step 0.0578389219 0.0040000000 NO ........................................................ Max(Bonds) 0.0306 Max(Angles) 2.69 Max(Dihed) 3.31 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3312 -0.000067 0.0001 1.3313 2. B(C 2,C 1) 1.5206 0.000122 0.0005 1.5210 3. B(C 3,C 2) 1.5391 -0.000021 -0.0001 1.5390 4. B(C 4,C 2) 1.5401 0.000044 0.0003 1.5404 5. B(C 5,C 4) 1.5302 0.000151 0.0001 1.5303 6. B(C 6,C 5) 1.5412 0.000287 0.0005 1.5417 7. B(C 7,C 6) 1.5626 0.000430 -0.0036 1.5590 8. B(C 8,C 6) 1.5085 -0.001280 0.0060 1.5144 9. B(C 9,C 8) 1.4975 -0.001686 0.0030 1.5005 10. B(C 10,C 9) 1.5202 -0.000397 0.0001 1.5202 11. B(C 11,C 10) 1.5182 0.000662 -0.0006 1.5176 12. B(C 12,C 11) 1.5380 -0.000876 0.0001 1.5381 13. B(C 13,C 12) 1.5395 -0.000377 0.0009 1.5403 14. B(C 14,C 12) 1.5336 -0.000460 0.0008 1.5344 15. B(C 15,C 8) 1.4257 -0.001342 -0.0029 1.4227 16. B(C 15,C 12) 1.5523 0.000784 -0.0035 1.5489 17. B(C 16,C 15) 1.5341 0.002006 -0.0028 1.5313 18. B(C 17,C 16) 1.5225 -0.000832 0.0001 1.5225 19. B(C 18,C 17) 1.5221 0.000093 -0.0002 1.5219 20. B(C 18,C 6) 1.5484 0.000145 0.0001 1.5485 21. B(C 19,C 18) 1.5276 -0.000151 -0.0001 1.5275 22. B(C 19,C 2) 1.5399 -0.000257 -0.0001 1.5398 23. B(H 20,C 0) 1.0935 0.000060 0.0001 1.0936 24. B(H 21,C 0) 1.0910 0.000004 0.0000 1.0910 25. B(H 22,C 1) 1.0965 0.000024 -0.0000 1.0964 26. B(H 23,C 3) 1.0997 -0.000010 -0.0000 1.0996 27. B(H 24,C 3) 1.1008 0.000018 -0.0000 1.1007 28. B(H 25,C 3) 1.0989 0.000010 0.0000 1.0989 29. B(H 26,C 4) 1.0998 0.000005 0.0000 1.0998 30. B(H 27,C 4) 1.1018 -0.000003 -0.0001 1.1017 31. B(H 28,C 5) 1.0994 0.000015 -0.0000 1.0994 32. B(H 29,C 5) 1.1033 -0.000062 0.0001 1.1034 33. B(H 30,C 7) 1.0985 0.000017 0.0002 1.0987 34. B(H 31,C 7) 1.0991 -0.000076 -0.0000 1.0991 35. B(H 32,C 7) 1.0972 -0.000029 -0.0001 1.0972 36. B(H 33,C 9) 1.1062 0.000319 -0.0004 1.1058 37. B(H 34,C 9) 1.0995 0.000235 -0.0008 1.0987 38. B(H 35,C 10) 1.1036 0.000002 -0.0000 1.1036 39. B(H 36,C 10) 1.0972 0.000012 0.0000 1.0973 40. B(H 37,C 11) 1.1033 0.000079 -0.0001 1.1032 41. B(H 38,C 11) 1.0992 0.000002 -0.0000 1.0992 42. B(H 39,C 13) 1.0970 0.000017 -0.0000 1.0970 43. B(H 40,C 13) 1.1011 -0.000004 -0.0001 1.1010 44. B(H 41,C 13) 1.0991 0.000000 -0.0001 1.0990 45. B(H 42,C 14) 1.0996 0.000093 -0.0002 1.0994 46. B(H 43,C 14) 1.1010 0.000045 -0.0000 1.1009 47. B(H 44,C 14) 1.0989 0.000058 -0.0000 1.0988 48. B(H 45,C 15) 1.2087 -0.002245 0.0189 1.2276 49. B(H 45,C 8) 1.4607 -0.003337 -0.0306 1.4301 0.26 50. B(H 46,C 16) 1.1009 -0.000299 0.0004 1.1013 51. B(H 47,C 16) 1.0946 -0.000099 0.0001 1.0947 52. B(H 48,C 17) 1.1011 0.000015 -0.0002 1.1009 53. B(H 49,C 17) 1.0987 -0.000026 -0.0000 1.0987 54. B(H 50,C 18) 1.1068 -0.000080 0.0003 1.1071 55. B(H 51,C 19) 1.1032 -0.000024 -0.0001 1.1032 56. B(H 52,C 19) 1.1022 -0.000026 0.0000 1.1022 57. A(H 20,C 0,H 21) 116.69 0.000030 0.00 116.69 58. A(C 1,C 0,H 21) 121.00 0.000015 0.03 121.03 59. A(C 1,C 0,H 20) 122.31 -0.000044 -0.03 122.28 60. A(C 2,C 1,H 22) 115.65 0.000111 0.14 115.79 61. A(C 0,C 1,C 2) 125.68 -0.000135 -0.14 125.54 62. A(C 0,C 1,H 22) 118.64 0.000026 0.00 118.64 63. A(C 4,C 2,C 19) 108.63 0.000025 -0.05 108.58 64. A(C 3,C 2,C 4) 110.60 -0.000075 0.01 110.61 65. A(C 1,C 2,C 4) 110.79 0.000034 -0.12 110.66 66. A(C 1,C 2,C 3) 108.08 0.000073 0.10 108.18 67. A(C 3,C 2,C 19) 110.66 0.000029 -0.01 110.65 68. A(C 1,C 2,C 19) 108.05 -0.000085 0.08 108.13 69. A(H 24,C 3,H 25) 108.02 0.000034 -0.05 107.97 70. A(H 23,C 3,H 25) 107.58 -0.000016 -0.01 107.58 71. A(H 23,C 3,H 24) 107.76 0.000014 0.03 107.79 72. A(C 2,C 3,H 23) 110.41 -0.000022 -0.00 110.41 73. A(C 2,C 3,H 25) 109.94 -0.000014 0.02 109.97 74. A(C 2,C 3,H 24) 112.94 0.000005 0.00 112.95 75. A(C 5,C 4,H 26) 108.33 0.000064 0.06 108.40 76. A(C 2,C 4,H 27) 108.97 0.000064 -0.02 108.95 77. A(C 2,C 4,C 5) 113.65 -0.000041 0.03 113.68 78. A(C 2,C 4,H 26) 109.84 -0.000047 -0.03 109.81 79. A(C 5,C 4,H 27) 109.73 0.000019 -0.02 109.70 80. A(H 26,C 4,H 27) 106.04 -0.000060 -0.03 106.01 81. A(C 6,C 5,H 28) 110.39 -0.000036 -0.03 110.36 82. A(C 4,C 5,C 6) 111.91 0.000025 0.04 111.95 83. A(C 4,C 5,H 28) 108.46 -0.000023 -0.06 108.40 84. A(C 4,C 5,H 29) 109.87 -0.000015 0.00 109.88 85. A(C 6,C 5,H 29) 109.05 -0.000006 0.07 109.11 86. A(H 28,C 5,H 29) 107.04 0.000056 -0.02 107.02 87. A(C 5,C 6,C 18) 108.89 -0.000233 -0.18 108.71 88. A(C 7,C 6,C 18) 112.13 0.000182 0.09 112.21 89. A(C 8,C 6,C 18) 111.63 0.000311 -0.27 111.35 90. A(C 7,C 6,C 8) 100.23 -0.000808 0.80 101.03 91. A(C 5,C 6,C 8) 114.08 0.000430 -0.39 113.69 92. A(C 5,C 6,C 7) 109.72 0.000107 0.03 109.75 93. A(H 30,C 7,H 32) 107.83 0.000198 -0.19 107.65 94. A(C 6,C 7,H 32) 109.22 -0.000456 0.33 109.55 95. A(H 30,C 7,H 31) 108.36 -0.000076 -0.07 108.29 96. A(C 6,C 7,H 31) 113.11 0.000207 -0.19 112.92 97. A(C 6,C 7,H 30) 110.58 0.000070 0.05 110.63 98. A(H 31,C 7,H 32) 107.56 0.000063 0.06 107.63 99. A(C 6,C 8,C 15) 121.43 0.000066 -0.16 121.27 100. A(C 15,C 8,H 45) 49.50 -0.000097 1.72 51.21 101. A(C 9,C 8,H 45) 101.24 -0.000468 0.88 102.12 102. A(C 6,C 8,H 45) 116.61 0.000237 -1.60 115.01 103. A(C 6,C 8,C 9) 118.54 0.000054 -0.11 118.43 104. A(C 9,C 8,C 15) 120.01 -0.000131 0.31 120.32 105. A(C 8,C 9,C 10) 114.33 0.000529 -0.09 114.24 106. A(C 10,C 9,H 34) 111.87 0.000297 -0.22 111.65 107. A(H 33,C 9,H 34) 105.18 -0.000047 0.20 105.38 108. A(C 8,C 9,H 34) 108.02 -0.000415 0.20 108.21 109. A(C 10,C 9,H 33) 111.16 -0.000110 -0.02 111.14 110. A(C 8,C 9,H 33) 105.70 -0.000338 -0.03 105.67 111. A(C 9,C 10,C 11) 109.20 -0.000314 0.11 109.31 112. A(C 11,C 10,H 36) 111.44 0.000248 -0.07 111.37 113. A(H 35,C 10,H 36) 106.11 -0.000203 0.01 106.11 114. A(C 9,C 10,H 36) 109.50 0.000117 -0.01 109.49 115. A(C 11,C 10,H 35) 110.96 0.000404 -0.03 110.93 116. A(C 9,C 10,H 35) 109.58 -0.000252 -0.01 109.57 117. A(C 10,C 11,C 12) 112.77 -0.000088 0.04 112.82 118. A(H 37,C 11,H 38) 106.62 0.000081 0.01 106.62 119. A(C 12,C 11,H 38) 108.49 0.000060 -0.08 108.40 120. A(C 10,C 11,H 38) 111.35 -0.000083 -0.01 111.34 121. A(C 12,C 11,H 37) 108.92 -0.000190 -0.01 108.91 122. A(C 10,C 11,H 37) 108.49 0.000225 0.05 108.54 123. A(C 11,C 12,C 14) 110.91 0.000076 0.02 110.94 124. A(C 11,C 12,C 13) 107.27 0.000102 -0.06 107.22 125. A(C 14,C 12,C 15) 109.54 0.000179 0.15 109.68 126. A(C 13,C 12,C 15) 108.45 0.000289 -0.21 108.24 127. A(C 11,C 12,C 15) 111.17 -0.000430 0.13 111.30 128. A(C 13,C 12,C 14) 109.43 -0.000214 -0.05 109.38 129. A(H 39,C 13,H 41) 107.10 -0.000287 0.06 107.16 130. A(H 40,C 13,H 41) 107.59 0.000026 -0.00 107.59 131. A(C 12,C 13,H 41) 108.26 0.000460 -0.11 108.15 132. A(H 39,C 13,H 40) 108.92 0.000035 0.05 108.98 133. A(C 12,C 13,H 40) 111.65 -0.000286 0.03 111.69 134. A(C 12,C 13,H 39) 113.06 0.000054 -0.04 113.03 135. A(H 43,C 14,H 44) 107.78 -0.000070 -0.01 107.77 136. A(H 42,C 14,H 44) 107.52 -0.000099 -0.01 107.51 137. A(C 12,C 14,H 44) 109.66 0.000316 -0.12 109.54 138. A(H 42,C 14,H 43) 108.27 0.000022 0.04 108.31 139. A(C 12,C 14,H 43) 111.83 0.000035 0.03 111.86 140. A(C 12,C 14,H 42) 111.61 -0.000208 0.07 111.68 141. A(C 16,C 15,H 45) 105.71 0.000702 -0.30 105.41 142. A(C 12,C 15,C 16) 116.13 -0.000619 0.11 116.24 143. A(C 12,C 15,H 45) 108.90 0.000463 0.60 109.50 144. A(C 8,C 15,H 45) 66.76 -0.000719 -2.69 64.07 145. A(C 8,C 15,C 16) 120.93 0.000257 0.14 121.07 146. A(C 8,C 15,C 12) 121.63 0.000295 0.36 121.98 147. A(H 46,C 16,H 47) 105.79 0.000211 -0.04 105.74 148. A(C 15,C 16,C 17) 114.53 -0.000606 0.14 114.67 149. A(C 17,C 16,H 47) 110.70 -0.000435 0.14 110.83 150. A(C 15,C 16,H 47) 108.41 0.000418 -0.18 108.23 151. A(C 17,C 16,H 46) 109.31 -0.000291 0.09 109.40 152. A(C 15,C 16,H 46) 107.71 0.000800 -0.16 107.54 153. A(C 16,C 17,C 18) 110.36 -0.000081 -0.06 110.30 154. A(C 18,C 17,H 49) 110.11 -0.000061 0.06 110.18 155. A(C 16,C 17,H 49) 109.33 0.000135 -0.07 109.26 156. A(C 18,C 17,H 48) 110.00 0.000088 0.01 110.01 157. A(H 48,C 17,H 49) 106.23 -0.000004 0.05 106.27 158. A(C 16,C 17,H 48) 110.73 -0.000073 0.01 110.74 159. A(C 6,C 18,C 17) 110.85 0.000104 -0.04 110.81 160. A(C 19,C 18,H 50) 107.36 0.000059 -0.05 107.30 161. A(C 17,C 18,H 50) 107.63 0.000111 -0.04 107.59 162. A(C 6,C 18,H 50) 106.00 -0.000119 0.05 106.05 163. A(C 17,C 18,C 19) 112.48 -0.000320 0.03 112.51 164. A(C 6,C 18,C 19) 112.14 0.000174 0.05 112.19 165. A(H 51,C 19,H 52) 105.68 -0.000010 0.04 105.72 166. A(C 18,C 19,H 52) 108.23 -0.000097 0.05 108.28 167. A(C 2,C 19,H 52) 109.16 0.000007 0.01 109.17 168. A(C 18,C 19,H 51) 109.68 -0.000004 -0.03 109.66 169. A(C 2,C 19,H 51) 109.30 0.000015 0.02 109.32 170. A(C 2,C 19,C 18) 114.42 0.000080 -0.08 114.34 171. A(C 8,H 45,C 15) 63.74 0.000815 0.98 64.72 172. D(H 22,C 1,C 0,H 20) -179.51 0.000027 0.01 -179.50 173. D(C 2,C 1,C 0,H 21) 178.00 0.000054 0.20 178.20 174. D(H 22,C 1,C 0,H 21) 0.32 -0.000011 -0.00 0.32 175. D(C 2,C 1,C 0,H 20) -1.83 0.000092 0.21 -1.62 176. D(C 3,C 2,C 1,C 0) -80.52 0.000875 2.41 -78.11 0.37 177. D(C 4,C 2,C 1,H 22) -141.45 0.000912 2.60 -138.85 0.39 178. D(C 19,C 2,C 1,C 0) 159.70 0.000847 2.32 162.02 0.36 179. D(C 4,C 2,C 1,C 0) 40.81 0.000850 2.40 43.21 0.37 180. D(C 3,C 2,C 1,H 22) 97.23 0.000936 2.60 99.83 0.40 181. D(H 24,C 3,C 2,C 19) -59.14 -0.000044 -0.12 -59.26 182. D(H 24,C 3,C 2,C 4) 61.30 -0.000044 -0.19 61.11 183. D(H 23,C 3,C 2,C 4) -177.98 -0.000039 -0.15 -178.13 184. D(H 23,C 3,C 2,C 1) -56.55 0.000003 -0.23 -56.78 185. D(H 24,C 3,C 2,C 1) -177.27 -0.000001 -0.27 -177.54 186. D(H 23,C 3,C 2,C 19) 61.58 -0.000039 -0.08 61.50 187. D(H 26,C 4,C 2,C 19) 174.11 0.000018 0.06 174.17 188. D(C 5,C 4,C 2,C 1) 171.11 -0.000070 -0.03 171.08 189. D(H 26,C 4,C 2,C 3) 52.48 0.000014 0.10 52.58 190. D(H 26,C 4,C 2,C 1) -67.35 -0.000051 0.05 -67.30 191. D(C 5,C 4,C 2,C 19) 52.57 -0.000000 -0.02 52.55 192. D(C 5,C 4,C 2,C 3) -69.07 -0.000005 0.02 -69.05 193. D(H 28,C 5,C 4,H 27) -56.71 0.000029 0.02 -56.69 194. D(H 28,C 5,C 4,H 26) 58.62 0.000003 0.01 58.63 195. D(C 6,C 5,C 4,H 27) 65.30 -0.000015 -0.04 65.27 196. D(H 28,C 5,C 4,C 2) -179.00 -0.000039 0.04 -178.96 197. D(C 6,C 5,C 4,H 26) -179.36 -0.000041 -0.05 -179.40 198. D(C 6,C 5,C 4,C 2) -56.98 -0.000083 -0.02 -57.00 199. D(C 8,C 6,C 5,C 4) -178.98 0.000500 -0.76 -179.74 200. D(C 7,C 6,C 5,H 29) 170.77 -0.000181 -0.04 170.73 201. D(C 7,C 6,C 5,C 4) -67.47 -0.000187 0.03 -67.43 202. D(C 7,C 6,C 5,H 28) 53.44 -0.000224 -0.04 53.40 203. D(C 8,C 6,C 5,H 29) 59.25 0.000506 -0.83 58.42 204. D(C 8,C 6,C 5,H 28) -58.08 0.000463 -0.83 -58.91 205. D(H 31,C 7,C 6,C 8) -42.21 0.000150 -0.70 -42.91 206. D(H 31,C 7,C 6,C 5) -162.55 0.000035 -0.69 -163.24 207. D(H 30,C 7,C 6,C 18) -161.94 0.000234 -0.73 -162.67 208. D(H 30,C 7,C 6,C 8) 79.53 0.000249 -0.89 78.64 209. D(H 31,C 7,C 6,C 18) 76.32 0.000136 -0.54 75.78 210. D(H 30,C 7,C 6,C 5) -40.81 0.000133 -0.87 -41.69 211. D(C 15,C 8,C 6,C 7) 95.64 0.000359 -0.42 95.22 212. D(C 15,C 8,C 6,C 5) -147.23 0.000190 -0.07 -147.29 213. D(C 9,C 8,C 6,C 18) 155.07 0.000045 0.21 155.28 214. D(C 9,C 8,C 6,C 7) -86.03 -0.000059 0.64 -85.39 215. D(C 9,C 8,C 6,C 5) 31.11 -0.000228 0.99 32.10 216. D(C 15,C 8,C 6,C 18) -23.26 0.000462 -0.84 -24.11 217. D(H 33,C 9,C 8,H 45) -165.49 0.000028 -0.37 -165.86 218. D(H 33,C 9,C 8,C 15) -116.03 -0.000331 2.10 -113.92 219. D(H 33,C 9,C 8,C 6) 65.61 0.000077 1.08 66.69 220. D(C 10,C 9,C 8,H 45) -42.90 -0.000024 -0.47 -43.37 221. D(C 10,C 9,C 8,C 15) 6.56 -0.000383 2.01 8.57 222. D(C 10,C 9,C 8,C 6) -171.80 0.000025 0.98 -170.82 223. D(H 35,C 10,C 9,H 33) -165.83 0.000143 -0.36 -166.20 224. D(H 35,C 10,C 9,C 8) 74.59 0.000293 -0.25 74.34 225. D(C 11,C 10,C 9,H 34) -170.32 0.000061 -0.29 -170.61 226. D(C 11,C 10,C 9,H 33) 72.43 0.000002 -0.39 72.04 227. D(C 11,C 10,C 9,C 8) -47.14 0.000152 -0.27 -47.41 228. D(H 35,C 10,C 9,H 34) -48.59 0.000202 -0.26 -48.85 229. D(H 37,C 11,C 10,H 35) -177.30 0.000306 -0.36 -177.66 230. D(H 37,C 11,C 10,C 9) -56.40 0.000043 -0.33 -56.73 231. D(H 37,C 11,C 10,H 36) 64.69 0.000139 -0.31 64.38 232. D(C 12,C 11,C 10,H 36) -174.56 -0.000001 -0.26 -174.83 233. D(C 12,C 11,C 10,H 35) -56.56 0.000166 -0.32 -56.87 234. D(C 12,C 11,C 10,C 9) 64.34 -0.000097 -0.28 64.06 235. D(C 14,C 12,C 11,H 38) -40.07 0.000174 -0.47 -40.54 236. D(C 14,C 12,C 11,H 37) -155.75 0.000148 -0.43 -156.18 237. D(C 14,C 12,C 11,C 10) 83.75 0.000051 -0.51 83.24 238. D(C 13,C 12,C 11,H 38) 79.39 0.000021 -0.56 78.83 239. D(C 13,C 12,C 11,H 37) -36.29 -0.000005 -0.52 -36.81 240. D(C 13,C 12,C 11,C 10) -156.79 -0.000101 -0.60 -157.39 241. D(H 40,C 13,C 12,C 15) -48.67 0.000150 0.20 -48.47 242. D(H 40,C 13,C 12,C 14) -168.11 -0.000113 0.17 -167.94 243. D(H 40,C 13,C 12,C 11) 71.48 -0.000144 0.21 71.69 244. D(H 39,C 13,C 12,C 15) 74.58 0.000017 0.26 74.84 245. D(H 39,C 13,C 12,C 14) -44.86 -0.000246 0.24 -44.62 246. D(H 39,C 13,C 12,C 11) -165.27 -0.000277 0.28 -164.99 247. D(H 43,C 14,C 12,C 15) 67.71 -0.000215 -0.07 67.64 248. D(H 43,C 14,C 12,C 13) -173.52 0.000116 -0.27 -173.79 249. D(H 43,C 14,C 12,C 11) -55.37 0.000155 -0.36 -55.72 250. D(H 42,C 14,C 12,C 15) -53.75 -0.000120 -0.19 -53.94 251. D(H 42,C 14,C 12,C 13) 65.02 0.000211 -0.39 64.63 252. D(H 42,C 14,C 12,C 11) -176.83 0.000250 -0.48 -177.31 253. D(C 16,C 15,C 12,C 14) 66.50 0.000009 -0.38 66.13 254. D(C 16,C 15,C 12,C 13) -52.87 -0.000009 -0.27 -53.14 255. D(C 8,C 15,C 12,C 14) -126.43 -0.000288 2.31 -124.13 256. D(C 8,C 15,C 12,C 13) 114.19 -0.000305 2.41 116.60 257. D(C 8,C 15,C 12,C 11) -3.51 -0.000357 2.53 -0.98 258. D(C 16,C 15,C 8,H 45) -94.94 -0.000357 1.92 -93.02 259. D(C 16,C 15,C 8,C 9) -173.56 0.000298 -0.47 -174.03 260. D(C 16,C 15,C 8,C 6) 4.75 -0.000122 0.58 5.34 261. D(C 16,C 15,C 12,C 11) -170.57 -0.000061 -0.15 -170.72 262. D(C 12,C 15,C 8,H 45) 98.60 0.000064 -0.88 97.72 263. D(C 12,C 15,C 8,C 9) 19.99 0.000720 -3.28 16.71 264. D(C 12,C 15,C 8,C 6) -161.70 0.000299 -2.22 -163.92 265. D(H 46,C 16,C 15,H 45) 35.25 -0.000079 3.31 38.57 266. D(H 46,C 16,C 15,C 12) -85.60 -0.000804 2.78 -82.83 267. D(H 46,C 16,C 15,C 8) 107.24 -0.000516 0.08 107.32 268. D(C 17,C 16,C 15,H 45) -86.57 0.000105 3.29 -83.27 269. D(C 17,C 16,C 15,C 12) 152.58 -0.000620 2.69 155.27 270. D(C 17,C 16,C 15,C 8) -14.58 -0.000332 -0.01 -14.59 271. D(H 48,C 17,C 16,H 47) 43.86 0.000017 -0.26 43.60 272. D(H 48,C 17,C 16,H 46) 160.00 -0.000149 -0.18 159.81 273. D(H 48,C 17,C 16,C 15) -79.06 0.000257 -0.23 -79.29 274. D(C 18,C 17,C 16,H 47) 165.90 0.000024 -0.28 165.62 275. D(C 18,C 17,C 16,H 46) -77.96 -0.000142 -0.20 -78.16 276. D(C 18,C 17,C 16,C 15) 42.98 0.000264 -0.25 42.73 277. D(C 19,C 18,C 17,H 49) 49.98 -0.000207 -0.05 49.93 278. D(C 19,C 18,C 17,H 48) -66.76 -0.000219 -0.16 -66.92 279. D(C 19,C 18,C 17,C 16) 170.77 -0.000132 -0.14 170.63 280. D(C 6,C 18,C 17,H 49) 176.42 -0.000142 0.01 176.43 281. D(C 6,C 18,C 17,H 48) 59.68 -0.000153 -0.10 59.59 282. D(C 6,C 18,C 17,C 16) -62.79 -0.000066 -0.08 -62.86 283. D(C 19,C 18,C 6,C 8) 178.72 -0.000529 0.65 179.37 284. D(C 19,C 18,C 6,C 7) 67.17 0.000172 -0.22 66.94 285. D(C 19,C 18,C 6,C 5) -54.44 0.000079 -0.19 -54.63 286. D(C 17,C 18,C 6,C 8) 52.08 -0.000321 0.61 52.69 287. D(C 17,C 18,C 6,C 7) -59.47 0.000380 -0.27 -59.74 288. D(C 17,C 18,C 6,C 5) 178.93 0.000287 -0.24 178.69 289. D(C 2,C 19,C 18,H 50) -61.27 0.000018 0.21 -61.07 290. D(C 2,C 19,C 18,C 17) -179.49 0.000029 0.27 -179.22 291. D(C 2,C 19,C 18,C 6) 54.76 0.000005 0.26 55.02 292. D(H 51,C 19,C 2,C 4) 71.73 0.000118 -0.14 71.59 293. D(H 51,C 19,C 2,C 3) -166.66 0.000059 -0.17 -166.84 294. D(H 51,C 19,C 2,C 1) -48.52 0.000113 -0.01 -48.53 295. D(C 18,C 19,C 2,C 4) -51.69 0.000053 -0.06 -51.76 296. D(C 18,C 19,C 2,C 3) 69.91 -0.000005 -0.09 69.81 297. D(H 51,C 19,C 18,C 6) -68.46 -0.000069 0.32 -68.14 298. D(C 18,C 19,C 2,C 1) -171.95 0.000048 0.07 -171.88 299. D(H 51,C 19,C 18,H 50) 175.51 -0.000056 0.26 175.77 300. D(H 51,C 19,C 18,C 17) 57.29 -0.000045 0.33 57.62 301. D(C 8,H 45,C 15,C 16) 117.41 -0.000024 -0.06 117.35 302. D(C 8,H 45,C 15,C 12) -117.14 -0.000064 0.24 -116.90 303. D(C 15,H 45,C 8,C 9) 120.06 0.000258 -0.90 119.17 304. D(C 15,H 45,C 8,C 6) -109.82 0.000105 -1.41 -111.23 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 7.036 %) Internal coordinates : 0.000 s ( 0.146 %) B/P matrices and projection : 0.012 s (36.812 %) Hessian update/contruction : 0.002 s ( 5.191 %) Making the step : 0.012 s (38.625 %) Converting the step to Cartesian: 0.001 s ( 2.731 %) Storing new data : 0.000 s ( 0.152 %) Checking convergence : 0.000 s ( 0.143 %) Final printing : 0.003 s ( 9.151 %) Total time : 0.031 s Time for energy+gradient : 71.630 s Time for complete geometry iter : 71.868 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 15 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.632354 -0.189785 -1.344779 C 4.507147 -0.901067 -1.361072 C 3.300885 -0.668274 -0.464291 C 3.612970 -1.257396 0.922808 C 2.986036 0.835754 -0.356304 C 1.662462 1.137474 0.349942 C 0.470496 0.443944 -0.339266 C 0.238417 1.071339 -1.747427 C -0.861790 0.721254 0.324809 C -1.066912 2.051413 0.988148 C -2.343023 2.149425 1.808978 C -3.506018 1.611217 0.995885 C -3.366642 0.113567 0.673946 C -4.231508 -0.167877 -0.569209 C -3.861382 -0.747418 1.843706 C -1.900349 -0.255263 0.338652 C -1.664510 -1.664162 -0.212927 C -0.408146 -1.813719 -1.060283 C 0.756387 -1.076151 -0.415177 C 2.089831 -1.378977 -1.096093 H 5.773143 0.665198 -0.677589 H 6.465556 -0.440025 -2.003208 H 4.433253 -1.752000 -2.048558 H 3.869654 -2.323265 0.837772 H 2.770563 -1.169459 1.625816 H 4.477689 -0.741937 1.363539 H 3.793882 1.347629 0.186752 H 2.975450 1.272691 -1.367610 H 1.516103 2.227030 0.362202 H 1.714303 0.806638 1.401312 H 0.344552 2.164133 -1.706599 H -0.751588 0.836295 -2.162899 H 0.991785 0.689936 -2.447942 H -1.059740 2.796751 0.171265 H -0.177532 2.274193 1.593488 H -2.223017 1.582379 2.748123 H -2.509817 3.193405 2.102687 H -3.563835 2.176361 0.050174 H -4.462622 1.767156 1.514278 H -4.414865 -1.237274 -0.731267 H -3.786264 0.261112 -1.480226 H -5.209996 0.310083 -0.420948 H -3.723064 -1.819985 1.645610 H -3.343214 -0.499543 2.782893 H -4.935698 -0.575605 1.997915 H -1.219114 -0.190070 1.360444 H -1.610634 -2.351543 0.645821 H -2.553031 -1.964012 -0.777798 H -0.577327 -1.431861 -2.078882 H -0.168401 -2.880622 -1.167061 H 0.834723 -1.425583 0.632398 H 2.028821 -1.114918 -2.165447 H 2.253578 -2.468587 -1.066498 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.643606 -0.358641 -2.541264 1 C 6.0000 0 12.011 8.517274 -1.702769 -2.572054 2 C 6.0000 0 12.011 6.237769 -1.262855 -0.877383 3 C 6.0000 0 12.011 6.827523 -2.376135 1.743854 4 C 6.0000 0 12.011 5.642791 1.579347 -0.673318 5 C 6.0000 0 12.011 3.141599 2.149514 0.661295 6 C 6.0000 0 12.011 0.889109 0.838933 -0.641120 7 C 6.0000 0 12.011 0.450542 2.024537 -3.302158 8 C 6.0000 0 12.011 -1.628548 1.362972 0.613800 9 C 6.0000 0 12.011 -2.016171 3.876609 1.867329 10 C 6.0000 0 12.011 -4.427671 4.061825 3.418473 11 C 6.0000 0 12.011 -6.625414 3.044760 1.881951 12 C 6.0000 0 12.011 -6.362032 0.214610 1.273573 13 C 6.0000 0 12.011 -7.996391 -0.317241 -1.075650 14 C 6.0000 0 12.011 -7.296955 -1.412415 3.484100 15 C 6.0000 0 12.011 -3.591139 -0.482377 0.639959 16 C 6.0000 0 12.011 -3.145468 -3.144811 -0.402374 17 C 6.0000 0 12.011 -0.771284 -3.427433 -2.003645 18 C 6.0000 0 12.011 1.429365 -2.033631 -0.784572 19 C 6.0000 0 12.011 3.949208 -2.605889 -2.071315 20 H 1.0000 0 1.008 10.909660 1.257042 -1.280458 21 H 1.0000 0 1.008 12.218130 -0.831527 -3.785515 22 H 1.0000 0 1.008 8.377633 -3.310801 -3.871214 23 H 1.0000 0 1.008 7.312586 -4.390335 1.583160 24 H 1.0000 0 1.008 5.235605 -2.209958 3.072346 25 H 1.0000 0 1.008 8.461607 -1.402057 2.576715 26 H 1.0000 0 1.008 7.169397 2.546650 0.352909 27 H 1.0000 0 1.008 5.622786 2.405038 -2.584408 28 H 1.0000 0 1.008 2.865020 4.208477 0.684462 29 H 1.0000 0 1.008 3.239563 1.524325 2.648096 30 H 1.0000 0 1.008 0.651109 4.089618 -3.225004 31 H 1.0000 0 1.008 -1.420295 1.580369 -4.087288 32 H 1.0000 0 1.008 1.874202 1.303789 -4.625940 33 H 1.0000 0 1.008 -2.002619 5.285093 0.323644 34 H 1.0000 0 1.008 -0.335487 4.297601 3.011256 35 H 1.0000 0 1.008 -4.200894 2.990262 5.193200 36 H 1.0000 0 1.008 -4.742867 6.034660 3.973503 37 H 1.0000 0 1.008 -6.734673 4.112726 0.094816 38 H 1.0000 0 1.008 -8.433134 3.339441 2.861570 39 H 1.0000 0 1.008 -8.342885 -2.338110 -1.381895 40 H 1.0000 0 1.008 -7.155003 0.493430 -2.797223 41 H 1.0000 0 1.008 -9.845466 0.585972 -0.795477 42 H 1.0000 0 1.008 -7.035571 -3.439273 3.109752 43 H 1.0000 0 1.008 -6.317758 -0.944000 5.258906 44 H 1.0000 0 1.008 -9.327117 -1.087736 3.775513 45 H 1.0000 0 1.008 -2.303793 -0.359179 2.570866 46 H 1.0000 0 1.008 -3.043657 -4.443772 1.220425 47 H 1.0000 0 1.008 -4.824529 -3.711444 -1.469824 48 H 1.0000 0 1.008 -1.090990 -2.705826 -3.928518 49 H 1.0000 0 1.008 -0.318231 -5.443586 -2.205426 50 H 1.0000 0 1.008 1.577397 -2.693962 1.195059 51 H 1.0000 0 1.008 3.833916 -2.106889 -4.092102 52 H 1.0000 0 1.008 4.258646 -4.664952 -2.015389 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331268837222 0.00000000 0.00000000 C 2 1 0 1.521012142698 125.54344901 0.00000000 C 3 2 1 1.538994355222 108.17945227 281.88967237 C 3 2 1 1.540419575848 110.66253052 43.21022569 C 5 3 2 1.530250538866 113.68149029 171.07734155 C 6 5 3 1.541678975560 111.94495546 303.00035227 C 7 6 5 1.558974697908 109.74665890 292.56735683 C 7 6 5 1.514226915501 113.69208652 180.25526939 C 9 7 6 1.500472499174 118.45760756 32.07191178 C 10 9 7 1.520469378156 114.23885363 189.18785008 C 11 10 9 1.517677640794 109.33313395 312.59805937 C 12 11 10 1.538190037363 112.82862266 64.07367770 C 13 12 11 1.540336909874 107.21399479 202.62664700 C 13 12 11 1.534405760960 110.95019399 83.25551641 C 9 7 6 1.425615784518 121.31752025 212.71700649 C 16 9 7 1.531292644851 120.96630444 5.28607189 C 17 16 9 1.522770133034 114.70024790 345.49494399 C 18 17 16 1.521941276534 110.35505572 42.69084828 C 19 18 17 1.527554112833 112.51446975 170.62582648 H 1 2 3 1.093599386530 122.27540976 358.38035715 H 1 2 3 1.091042970385 121.03344751 178.20154105 H 2 1 3 1.096442242321 118.63912988 182.11738394 H 4 3 2 1.099633541633 110.40661283 303.22093702 H 4 3 2 1.100728203864 112.94597982 182.46147766 H 4 3 2 1.098946240565 109.96702225 61.77430543 H 5 3 2 1.099790844623 109.81074388 292.70381526 H 5 3 2 1.101709932043 108.95613850 48.40085100 H 6 5 3 1.099411196776 108.40272420 181.04089939 H 6 5 3 1.103412034244 109.87699756 64.40080440 H 8 7 6 1.098694777281 110.63006664 318.31059534 H 8 7 6 1.099077830618 112.92209528 196.76263767 H 8 7 6 1.097157162973 109.54797199 76.82710911 H 10 9 7 1.105837625312 105.66680895 66.69413352 H 10 9 7 1.098664643494 108.22039716 314.22587860 H 11 10 9 1.103601586276 109.57374031 74.35508711 H 11 10 9 1.097259390008 109.47631377 190.34830111 H 12 11 10 1.103222264875 108.52716158 303.28096877 H 12 11 10 1.099154132277 111.34187137 186.22974967 H 14 13 12 1.097038848162 113.02783899 195.00389404 H 14 13 12 1.101010771460 111.68765086 71.68587110 H 14 13 12 1.099029960989 108.15320641 313.47796841 H 15 13 12 1.099442932572 111.68344536 182.69991164 H 15 13 12 1.100914515293 111.85538420 304.28252407 H 15 13 12 1.098841803581 109.54127841 63.71104151 H 16 9 7 1.229792117355 64.41878159 98.29302683 H 17 16 9 1.101291933403 107.51348297 107.40716075 H 17 16 9 1.094741142038 108.23208868 221.18828110 H 18 17 16 1.100900599864 110.73220775 280.67921880 H 18 17 16 1.098708441997 109.23731172 163.95674870 H 19 18 17 1.107092368874 107.59356448 52.64116169 H 20 19 18 1.103162570410 109.65557402 57.61175215 H 20 19 18 1.102242376434 108.28128283 302.71979220 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515733512974 0.00000000 0.00000000 C 2 1 0 2.874296396068 125.54344901 0.00000000 C 3 2 1 2.908277853021 108.17945227 281.88967237 C 3 2 1 2.910971129683 110.66253052 43.21022569 C 5 3 2 2.891754434742 113.68149029 171.07734155 C 6 5 3 2.913351050233 111.94495546 303.00035227 C 7 6 5 2.946035228759 109.74665890 292.56735683 C 7 6 5 2.861474174908 113.69208652 180.25526939 C 9 7 6 2.835482094920 118.45760756 32.07191178 C 10 9 7 2.873270719727 114.23885363 189.18785008 C 11 10 9 2.867995100677 109.33313395 312.59805937 C 12 11 10 2.906757912541 112.82862266 64.07367770 C 13 12 11 2.910814913632 107.21399479 202.62664700 C 13 12 11 2.899606666526 110.95019399 83.25551641 C 9 7 6 2.694023404935 121.31752025 212.71700649 C 16 9 7 2.893723729656 120.96630444 5.28607189 C 17 16 9 2.877618516349 114.70024790 345.49494399 C 18 17 16 2.876052204559 110.35505572 42.69084828 C 19 18 17 2.886658928000 112.51446975 170.62582648 H 1 2 3 2.066603340765 122.27540976 358.38035715 H 1 2 3 2.061772414367 121.03344751 178.20154105 H 2 1 3 2.071975559650 118.63912988 182.11738394 H 4 3 2 2.078006241360 110.40661283 303.22093702 H 4 3 2 2.080074853185 112.94597982 182.46147766 H 4 3 2 2.076707430571 109.96702225 61.77430543 H 5 3 2 2.078303500931 109.81074388 292.70381526 H 5 3 2 2.081930050583 108.95613850 48.40085100 H 6 5 3 2.077586070474 108.40272420 181.04089939 H 6 5 3 2.085146557594 109.87699756 64.40080440 H 8 7 6 2.076232233830 110.63006664 318.31059534 H 8 7 6 2.076956099733 112.92209528 196.76263767 H 8 7 6 2.073326563889 109.54797199 76.82710911 H 10 9 7 2.089730260425 105.66680895 66.69413352 H 10 9 7 2.076175289227 108.22039716 314.22587860 H 11 10 9 2.085504759022 109.57374031 74.35508711 H 11 10 9 2.073519744989 109.47631377 190.34830111 H 12 11 10 2.084787945457 108.52716158 303.28096877 H 12 11 10 2.077100288972 111.34187137 186.22974967 H 14 13 12 2.073102981299 113.02783899 195.00389404 H 14 13 12 2.080608828557 111.68765086 71.68587110 H 14 13 12 2.076865639243 108.15320641 313.47796841 H 15 13 12 2.077646042437 111.68344536 182.69991164 H 15 13 12 2.080426930762 111.85538420 304.28252407 H 15 13 12 2.076510073272 109.54127841 63.71104151 H 16 9 7 2.323970303457 64.41878159 98.29302683 H 17 16 9 2.081140147627 107.51348297 107.40716075 H 17 16 9 2.068760945988 108.23208868 221.18828110 H 18 17 16 2.080400634413 110.73220775 280.67921880 H 18 17 16 2.076258056402 109.23731172 163.95674870 H 19 18 17 2.092101382126 107.59356448 52.64116169 H 20 19 18 2.084675139267 109.65557402 57.61175215 H 20 19 18 2.082936224664 108.28128283 302.71979220 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19140 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43513 la=0 lb=0: 6641 shell pairs la=1 lb=0: 7323 shell pairs la=1 lb=1: 2040 shell pairs la=2 lb=0: 1946 shell pairs la=2 lb=1: 1046 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.122600871999 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.878e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.033 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554566 Total number of batches ... 8689 Average number of points per batch ... 63 Average number of grid points per atom ... 10464 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57791 Total number of batches ... 484 Average number of points per batch ... 119 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124933 Total number of batches ... 1004 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243068 Total number of batches ... 1926 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.6 MB ************************************************************ * Program running with 16 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 -780.7676089810966005 0.00e+00 9.73e-05 3.96e-03 1.47e-02 0.700 5.6 2 -780.7684228603652627 -8.14e-04 8.75e-05 3.09e-03 1.19e-02 0.700 2.3 ***Turning on AO-DIIS*** 3 -780.7691011837964652 -6.78e-04 7.83e-05 3.00e-03 9.19e-03 0.700 2.2 4 -780.7696331392039610 -5.32e-04 2.09e-04 8.20e-03 6.73e-03 0.000 2.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7711332243466131 -1.50e-03 2.28e-05 8.69e-04 7.94e-04 2.4 *** Restarting incremental Fock matrix formation *** 6 -780.7711446781540872 -1.15e-05 1.50e-05 4.97e-04 1.66e-04 5.5 7 -780.7711478915198313 -3.21e-06 9.45e-06 3.82e-04 4.81e-05 3.3 8 -780.7711482266399798 -3.35e-07 3.17e-06 1.16e-04 2.51e-05 3.1 9 -780.7711483354360098 -1.09e-07 9.60e-07 2.77e-05 7.56e-06 2.7 10 -780.7711483398306882 -4.39e-09 3.19e-07 1.28e-05 5.12e-06 2.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.633 sec) Old exchange energy : -62.123776902 Eh New exchange energy : -62.123757813 Eh Exchange energy change after final integration : 0.000019088 Eh Total energy after final integration : -780.771129251 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77112925139090 Eh -21245.86255 eV Components: Nuclear Repulsion : 1735.12260087199866 Eh 47215.08634 eV Electronic Energy : -2515.89374921182934 Eh -68460.94940 eV One Electron Energy: -4479.27644192571461 Eh -121887.30862 eV Two Electron Energy: 1963.38269271388526 Eh 53426.35921 eV Virial components: Potential Energy : -1551.96602103500663 Eh -42231.14242 eV Kinetic Energy : 771.19489178361584 Eh 20985.27988 eV Virial Ratio : 2.01241740261742 DFT components: N(Alpha) : 76.000008562618 electrons N(Beta) : 76.000008562618 electrons N(Total) : 152.000017125236 electrons E(XC) : -58.013569910178 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.3947e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.2782e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.1874e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 7.9371e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.1248e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0254e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 39 sec Finished LeanSCF after 41.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 100.6 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1556, 0.0012, -0.0547) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.771129251391 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.0 sec) XC gradient ... done ( 5.2 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000367468 -0.000689409 0.000694850 2 C : -0.000147589 0.000377899 -0.000472360 3 C : 0.000132701 -0.000591225 0.000473417 4 C : 0.000223108 0.000503104 0.000160089 5 C : -0.000381389 0.000044499 -0.000541256 6 C : 0.000075313 0.000202860 0.000019395 7 C : 0.000039304 -0.000672639 0.001655439 8 C : -0.000867053 0.000244246 -0.000172077 9 C : -0.000332816 0.000800277 -0.001412643 10 C : -0.000219295 -0.001664014 0.001056395 11 C : -0.000103425 0.000317099 -0.000258030 12 C : -0.000028095 -0.000643755 -0.000437419 13 C : -0.000871897 -0.000115915 -0.001034557 14 C : -0.000140094 0.000340194 0.000613490 15 C : -0.000387410 0.000432553 -0.000596285 16 C : 0.001591714 0.000947404 0.003906287 17 C : -0.000683667 -0.001776757 0.000375155 18 C : -0.000674145 -0.000090185 -0.000265847 19 C : 0.000225054 0.000035278 0.000087805 20 C : 0.000096962 -0.000112759 0.000293129 21 H : -0.000000458 0.000004625 0.000086326 22 H : -0.000011387 0.000015945 -0.000026259 23 H : -0.000360787 0.000513000 -0.000652384 24 H : -0.000027215 0.000006021 -0.000006611 25 H : 0.000006329 0.000035379 0.000010094 26 H : 0.000007871 -0.000006940 -0.000000587 27 H : 0.000060995 -0.000011166 -0.000045245 28 H : 0.000013632 0.000039448 0.000018019 29 H : -0.000061459 -0.000004121 0.000076667 30 H : 0.000117879 -0.000122827 -0.000094448 31 H : 0.000266039 -0.000012502 -0.000093328 32 H : -0.000002430 0.000252857 0.000101646 33 H : 0.000040551 -0.000094732 0.000158550 34 H : 0.000198996 0.000127121 -0.000200382 35 H : 0.000249981 -0.000217329 -0.000017530 36 H : 0.000422117 0.000205274 0.000108665 37 H : 0.000033259 -0.000046788 0.000206310 38 H : 0.000032180 -0.000235002 -0.000208922 39 H : 0.000070964 -0.000006925 0.000126348 40 H : 0.000033848 0.000023062 -0.000128070 41 H : 0.000062225 0.000093035 0.000085375 42 H : -0.000087572 -0.000158160 -0.000149954 43 H : 0.000174132 -0.000059697 -0.000018557 44 H : -0.000052864 0.000043786 0.000060686 45 H : -0.000054743 -0.000114244 0.000134446 46 H : -0.000266106 0.001841611 -0.003137804 47 H : 0.000906378 -0.000014864 -0.000359800 48 H : 0.000304420 -0.000123170 -0.000100551 49 H : -0.000093790 0.000221575 0.000102864 50 H : 0.000109216 0.000059887 -0.000130123 51 H : -0.000015217 0.000050867 -0.000047242 52 H : 0.000051087 -0.000205770 -0.000018131 53 H : -0.000042822 0.000011988 0.000014954 Difference to translation invariance: : -0.0000000001 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0003155454 -0.0000021228 0.0002891319 Norm of the Cartesian gradient ... 0.0075480431 RMS gradient ... 0.0005985988 MAX gradient ... 0.0039062875 ------- TIMINGS ------- Total SCF gradient time .... 23.099 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.150 sec ( 0.6%) RI-J Coulomb gradient .... 0.700 sec ( 3.0%) COSX gradient .... 17.047 sec ( 73.8%) XC gradient .... 5.200 sec ( 22.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 108.9 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.771129251 Eh Current gradient norm .... 0.007548043 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.150 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002508818 -0.001729212 0.001400271 0.002210511 0.002850881 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00250882 and components: 1. -0.00051925 2. -0.00993422 3. 0.00192532 4. -0.00708121 5. 0.00030821 6. 0.00040796 7. -0.00973204 8. 0.01690353 9. 0.00972132 10. 0.00028010 11. -0.00044563 12. -0.00051573 13. 0.00143784 14. 0.00257991 15. -0.01079010 16. -0.00808545 17. -0.00798470 18. -0.00009973 19. -0.00073656 20. -0.00200735 21. -0.00016593 22. 0.00332071 23. -0.00282595 24. -0.00006387 25. 0.00098389 26. 0.00078658 27. 0.00047731 28. -0.00019199 29. 0.00014087 30. 0.00017218 31. -0.00029102 32. 0.00056883 33. 0.00060252 34. -0.00018954 35. -0.00028023 36. -0.00142919 37. -0.00225406 38. -0.00021364 39. 0.00004783 40. -0.00021535 41. -0.00000335 42. 0.00008447 43. -0.00058387 44. -0.00021883 45. -0.00053002 46. -0.00007214 47. -0.00012310 48. 0.05772726 49. -0.15157901 50. 0.00105689 51. 0.00059452 52. -0.00028457 53. -0.00000370 54. 0.00094091 55. -0.00040718 56. 0.00008457 57. -0.00023635 58. -0.00519334 59. 0.00544821 60. -0.02377268 61. 0.02394100 62. -0.00103144 63. 0.00689203 64. -0.00217409 65. 0.02321913 66. -0.01727091 67. -0.00005580 68. -0.01064141 69. 0.00527920 70. 0.00139205 71. -0.00306347 72. 0.00261825 73. -0.00454264 74. -0.00145295 75. -0.00946498 76. 0.00156950 77. 0.00090950 78. 0.00320274 79. 0.00090782 80. 0.00302011 81. -0.00011827 82. 0.00300806 83. -0.00429234 84. 0.00113193 85. 0.00047609 86. -0.00035454 87. -0.00817000 88. 0.00284744 89. -0.00477999 90. 0.01944014 91. -0.00858370 92. 0.00121248 93. -0.00443716 94. 0.00764574 95. -0.00192217 96. -0.00487766 97. 0.00140723 98. 0.00207848 99. -0.00351678 100. 0.05202809 101. 0.01538804 102. -0.03089749 103. -0.00328535 104. 0.00795747 105. -0.00258801 106. -0.00598852 107. 0.00695295 108. 0.00507190 109. -0.00195816 110. -0.00024561 111. 0.00336124 112. -0.00161654 113. -0.00069180 114. -0.00026961 115. -0.00043093 116. -0.00049006 117. 0.00130596 118. 0.00040668 119. -0.00226841 120. -0.00136807 121. -0.00040128 122. 0.00230641 123. 0.00090968 124. 0.00007511 125. 0.00484308 126. -0.00499857 127. 0.00163972 128. -0.00284966 129. 0.00109905 130. 0.00043977 131. -0.00243899 132. 0.00106347 133. 0.00122756 134. -0.00134961 135. -0.00042384 136. -0.00102404 137. -0.00380910 138. 0.00090142 139. 0.00252635 140. 0.00167454 141. 0.00387739 142. 0.00314582 143. 0.00488592 144. -0.08339665 145. 0.00292652 146. 0.01104713 147. -0.00119605 148. 0.00254498 149. 0.00231024 150. -0.00666187 151. 0.00393188 152. -0.00138465 153. -0.00000822 154. 0.00166121 155. -0.00095916 156. -0.00015389 157. 0.00078850 158. -0.00128522 159. 0.00056858 160. 0.00017138 161. 0.00077466 162. 0.00081886 163. -0.00099785 164. -0.00114508 165. 0.00062655 166. -0.00014708 167. -0.00221814 168. 0.00054926 169. 0.00122879 170. -0.00002769 171. 0.03136856 172. -0.00599984 173. -0.02946080 174. 0.00019987 175. -0.03566050 176. -0.40747448 177. -0.43548450 178. -0.39159702 179. -0.40696633 180. -0.43599264 181. 0.00807583 182. 0.01525588 183. 0.01219868 184. 0.02841407 185. 0.03147126 186. 0.00501863 187. -0.02799029 188. -0.01386003 189. -0.03103055 190. -0.02310868 191. -0.01874164 192. -0.02178190 193. 0.00870417 194. 0.00754242 195. 0.00756552 196. 0.00535656 197. 0.00640376 198. 0.00421790 199. -0.00656411 200. 0.00951525 201. 0.01324331 202. 0.00973230 203. -0.01029217 204. -0.01007512 205. -0.02860715 206. -0.02954444 207. -0.02680504 208. -0.03349293 209. -0.02191926 210. -0.03443021 211. -0.01144667 212. -0.00227814 213. 0.01493857 214. 0.02686860 215. 0.03603714 216. -0.02337671 217. -0.00628390 218. 0.06165415 219. 0.02410769 220. -0.01052682 221. 0.05741123 222. 0.01986477 223. -0.00779173 224. -0.00420817 225. -0.00548696 226. -0.00908337 227. -0.00549981 228. -0.00419532 229. -0.01069928 230. -0.00938763 231. -0.00852304 232. -0.00660970 233. -0.00878595 234. -0.00747429 235. -0.01672762 236. -0.01576721 237. -0.01924486 238. -0.01961552 239. -0.01865511 240. -0.02213276 241. 0.00230623 242. 0.00107121 243. 0.00154262 244. 0.00364099 245. 0.00240597 246. 0.00287739 247. -0.00736016 248. -0.01225618 249. -0.01338411 250. -0.01150247 251. -0.01639850 252. -0.01752643 253. -0.01065648 254. -0.00705878 255. 0.07306465 256. 0.07666235 257. 0.07869882 258. 0.04372190 259. -0.01039179 260. 0.02825659 261. -0.00502231 262. -0.04405854 263. -0.09817223 264. -0.05952384 265. 0.08585040 266. 0.07484313 267. -0.00937348 268. 0.08019521 269. 0.06918794 270. -0.01502867 271. -0.00505293 272. -0.00283773 273. 0.00001396 274. -0.00612066 275. -0.00390546 276. -0.00105378 277. 0.00604174 278. 0.00419179 279. 0.00591901 280. 0.00418842 281. 0.00233847 282. 0.00406569 283. 0.00542905 284. -0.01725522 285. -0.01501817 286. 0.00719916 287. -0.01548511 288. -0.01324806 289. 0.00215202 290. 0.00166747 291. 0.00261972 292. 0.01555966 293. 0.01730791 294. -0.01011289 295. 0.01389878 296. 0.01564703 297. 0.00058806 298. -0.01177377 299. 0.00012036 300. -0.00036419 301. -0.00507307 302. 0.00383972 303. -0.01515601 304. -0.02849450 Lambda that maximizes along the TS mode: 0.00101096 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00024234 step = -0.05148688 In cycle 2: lambdaN = -0.00080359 step = 0.00056126 In cycle 3: lambdaN = -0.00084686 step = 0.00004327 In cycle 4: lambdaN = -0.00084693 step = 0.00000007 In cycle 5: lambdaN = -0.00084693 step = 0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0516 fct2 99990.0517 fct3 0.0000 lambda1 -0.0517 lambda2 -99990.0517 Using lambda anyway Hessian diagonal increased by 0.0019 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00057961 and components: 1. -0.00051925 2. -0.00993422 3. 0.00192532 4. -0.00708121 5. 0.00030821 6. 0.00040796 7. -0.00973204 8. 0.01690353 9. 0.00972132 10. 0.00028010 11. -0.00044563 12. -0.00051573 13. 0.00143784 14. 0.00257991 15. -0.01079010 16. -0.00808545 17. -0.00798470 18. -0.00009973 19. -0.00073656 20. -0.00200735 21. -0.00016593 22. 0.00332071 23. -0.00282595 24. -0.00006387 25. 0.00098389 26. 0.00078658 27. 0.00047731 28. -0.00019199 29. 0.00014087 30. 0.00017218 31. -0.00029102 32. 0.00056883 33. 0.00060252 34. -0.00018954 35. -0.00028023 36. -0.00142919 37. -0.00225406 38. -0.00021364 39. 0.00004783 40. -0.00021535 41. -0.00000335 42. 0.00008447 43. -0.00058387 44. -0.00021883 45. -0.00053002 46. -0.00007214 47. -0.00012310 48. 0.05772726 49. -0.15157901 50. 0.00105689 51. 0.00059452 52. -0.00028457 53. -0.00000370 54. 0.00094091 55. -0.00040718 56. 0.00008457 57. -0.00023635 58. -0.00519334 59. 0.00544821 60. -0.02377268 61. 0.02394100 62. -0.00103144 63. 0.00689203 64. -0.00217409 65. 0.02321913 66. -0.01727091 67. -0.00005580 68. -0.01064141 69. 0.00527920 70. 0.00139205 71. -0.00306347 72. 0.00261825 73. -0.00454264 74. -0.00145295 75. -0.00946498 76. 0.00156950 77. 0.00090950 78. 0.00320274 79. 0.00090782 80. 0.00302011 81. -0.00011827 82. 0.00300806 83. -0.00429234 84. 0.00113193 85. 0.00047609 86. -0.00035454 87. -0.00817000 88. 0.00284744 89. -0.00477999 90. 0.01944014 91. -0.00858370 92. 0.00121248 93. -0.00443716 94. 0.00764574 95. -0.00192217 96. -0.00487766 97. 0.00140723 98. 0.00207848 99. -0.00351678 100. 0.05202809 101. 0.01538804 102. -0.03089749 103. -0.00328535 104. 0.00795747 105. -0.00258801 106. -0.00598852 107. 0.00695295 108. 0.00507190 109. -0.00195816 110. -0.00024561 111. 0.00336124 112. -0.00161654 113. -0.00069180 114. -0.00026961 115. -0.00043093 116. -0.00049006 117. 0.00130596 118. 0.00040668 119. -0.00226841 120. -0.00136807 121. -0.00040128 122. 0.00230641 123. 0.00090968 124. 0.00007511 125. 0.00484308 126. -0.00499857 127. 0.00163972 128. -0.00284966 129. 0.00109905 130. 0.00043977 131. -0.00243899 132. 0.00106347 133. 0.00122756 134. -0.00134961 135. -0.00042384 136. -0.00102404 137. -0.00380910 138. 0.00090142 139. 0.00252635 140. 0.00167454 141. 0.00387739 142. 0.00314582 143. 0.00488592 144. -0.08339665 145. 0.00292652 146. 0.01104713 147. -0.00119605 148. 0.00254498 149. 0.00231024 150. -0.00666187 151. 0.00393188 152. -0.00138465 153. -0.00000822 154. 0.00166121 155. -0.00095916 156. -0.00015389 157. 0.00078850 158. -0.00128522 159. 0.00056858 160. 0.00017138 161. 0.00077466 162. 0.00081886 163. -0.00099785 164. -0.00114508 165. 0.00062655 166. -0.00014708 167. -0.00221814 168. 0.00054926 169. 0.00122879 170. -0.00002769 171. 0.03136856 172. -0.00599984 173. -0.02946080 174. 0.00019987 175. -0.03566050 176. -0.40747448 177. -0.43548450 178. -0.39159702 179. -0.40696633 180. -0.43599264 181. 0.00807583 182. 0.01525588 183. 0.01219868 184. 0.02841407 185. 0.03147126 186. 0.00501863 187. -0.02799029 188. -0.01386003 189. -0.03103055 190. -0.02310868 191. -0.01874164 192. -0.02178190 193. 0.00870417 194. 0.00754242 195. 0.00756552 196. 0.00535656 197. 0.00640376 198. 0.00421790 199. -0.00656411 200. 0.00951525 201. 0.01324331 202. 0.00973230 203. -0.01029217 204. -0.01007512 205. -0.02860715 206. -0.02954444 207. -0.02680504 208. -0.03349293 209. -0.02191926 210. -0.03443021 211. -0.01144667 212. -0.00227814 213. 0.01493857 214. 0.02686860 215. 0.03603714 216. -0.02337671 217. -0.00628390 218. 0.06165415 219. 0.02410769 220. -0.01052682 221. 0.05741123 222. 0.01986477 223. -0.00779173 224. -0.00420817 225. -0.00548696 226. -0.00908337 227. -0.00549981 228. -0.00419532 229. -0.01069928 230. -0.00938763 231. -0.00852304 232. -0.00660970 233. -0.00878595 234. -0.00747429 235. -0.01672762 236. -0.01576721 237. -0.01924486 238. -0.01961552 239. -0.01865511 240. -0.02213276 241. 0.00230623 242. 0.00107121 243. 0.00154262 244. 0.00364099 245. 0.00240597 246. 0.00287739 247. -0.00736016 248. -0.01225618 249. -0.01338411 250. -0.01150247 251. -0.01639850 252. -0.01752643 253. -0.01065648 254. -0.00705878 255. 0.07306465 256. 0.07666235 257. 0.07869882 258. 0.04372190 259. -0.01039179 260. 0.02825659 261. -0.00502231 262. -0.04405854 263. -0.09817223 264. -0.05952384 265. 0.08585040 266. 0.07484313 267. -0.00937348 268. 0.08019521 269. 0.06918794 270. -0.01502867 271. -0.00505293 272. -0.00283773 273. 0.00001396 274. -0.00612066 275. -0.00390546 276. -0.00105378 277. 0.00604174 278. 0.00419179 279. 0.00591901 280. 0.00418842 281. 0.00233847 282. 0.00406569 283. 0.00542905 284. -0.01725522 285. -0.01501817 286. 0.00719916 287. -0.01548511 288. -0.01324806 289. 0.00215202 290. 0.00166747 291. 0.00261972 292. 0.01555966 293. 0.01730791 294. -0.01011289 295. 0.01389878 296. 0.01564703 297. 0.00058806 298. -0.01177377 299. 0.00012036 300. -0.00036419 301. -0.00507307 302. 0.00383972 303. -0.01515601 304. -0.02849450 Lambda that maximizes along the TS mode: 0.00161869 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00040508 step = 0.00040508 In cycle 2: lambdaN = -0.00066864 step = 0.00026356 In cycle 3: lambdaN = -0.00067898 step = 0.00001034 In cycle 4: lambdaN = -0.00067899 step = 0.00000001 Lambda that minimizes along all other modes: -0.00067899 Calculated stepsize too large ( 0.8972 > 0.1500). Scaled with 0.1672. The final length of the internal step .... 0.1500 Converting the step to Cartesian space: Initial RMS(Int)= 0.0086030900 Transforming coordinates: Iter 0: RMS(Cart)= 0.0222998677 RMS(Int)= 0.0085945072 done Storing new coordinates .... done The predicted energy change is .... 0.009957490 Previously predicted energy change .... 0.105939262 Actually observed energy change .... -0.000037053 Ratio of predicted to observed change .... 0.000349760 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000370533 0.0000050000 NO RMS gradient 0.0002928345 0.0001000000 NO MAX gradient 0.0019699657 0.0003000000 NO RMS step 0.0086030900 0.0020000000 NO MAX step 0.0501588273 0.0040000000 NO ........................................................ Max(Bonds) 0.0265 Max(Angles) 1.66 Max(Dihed) 2.87 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3313 -0.000049 0.0000 1.3313 2. B(C 2,C 1) 1.5210 0.000063 0.0007 1.5217 3. B(C 3,C 2) 1.5390 -0.000017 -0.0002 1.5388 4. B(C 4,C 2) 1.5404 0.000012 0.0004 1.5408 5. B(C 5,C 4) 1.5303 0.000111 -0.0001 1.5301 6. B(C 6,C 5) 1.5417 0.000231 -0.0001 1.5416 7. B(C 7,C 6) 1.5590 0.000244 0.0010 1.5600 8. B(C 8,C 6) 1.5142 -0.000799 -0.0025 1.5118 9. B(C 9,C 8) 1.5005 -0.001233 -0.0015 1.4990 10. B(C 10,C 9) 1.5205 -0.000169 -0.0000 1.5204 11. B(C 11,C 10) 1.5177 0.000609 -0.0001 1.5176 12. B(C 12,C 11) 1.5382 -0.000608 0.0002 1.5384 13. B(C 13,C 12) 1.5403 -0.000320 -0.0002 1.5401 14. B(C 14,C 12) 1.5344 -0.000388 -0.0001 1.5343 15. B(C 15,C 8) 1.4256 -0.000069 0.0018 1.4274 16. B(C 15,C 12) 1.5487 0.000575 0.0017 1.5504 17. B(C 16,C 15) 1.5313 0.001559 0.0008 1.5321 18. B(C 17,C 16) 1.5228 -0.000497 0.0003 1.5231 19. B(C 18,C 17) 1.5219 0.000174 -0.0001 1.5219 20. B(C 18,C 6) 1.5486 0.000181 0.0004 1.5490 21. B(C 19,C 18) 1.5276 -0.000100 0.0001 1.5276 22. B(C 19,C 2) 1.5398 -0.000212 -0.0003 1.5395 23. B(H 20,C 0) 1.0936 0.000056 0.0002 1.0938 24. B(H 21,C 0) 1.0910 0.000004 0.0000 1.0910 25. B(H 22,C 1) 1.0964 0.000036 -0.0001 1.0964 26. B(H 23,C 3) 1.0996 -0.000010 -0.0001 1.0996 27. B(H 24,C 3) 1.1007 0.000004 -0.0000 1.1007 28. B(H 25,C 3) 1.0989 0.000001 0.0000 1.0990 29. B(H 26,C 4) 1.0998 0.000018 -0.0000 1.0998 30. B(H 27,C 4) 1.1017 -0.000002 0.0000 1.1017 31. B(H 28,C 5) 1.0994 0.000004 0.0000 1.0995 32. B(H 29,C 5) 1.1034 -0.000046 -0.0001 1.1033 33. B(H 30,C 7) 1.0987 0.000011 -0.0001 1.0986 34. B(H 31,C 7) 1.0991 -0.000091 0.0000 1.0991 35. B(H 32,C 7) 1.0972 -0.000041 0.0001 1.0972 36. B(H 33,C 9) 1.1058 0.000233 0.0002 1.1061 37. B(H 34,C 9) 1.0987 0.000150 0.0002 1.0989 38. B(H 35,C 10) 1.1036 0.000035 -0.0000 1.1036 39. B(H 36,C 10) 1.0973 0.000005 -0.0000 1.0973 40. B(H 37,C 11) 1.1032 0.000056 0.0000 1.1033 41. B(H 38,C 11) 1.0992 -0.000003 0.0000 1.0992 42. B(H 39,C 13) 1.0970 -0.000011 0.0000 1.0971 43. B(H 40,C 13) 1.1010 -0.000008 0.0000 1.1011 44. B(H 41,C 13) 1.0990 -0.000010 0.0000 1.0991 45. B(H 42,C 14) 1.0994 0.000084 0.0000 1.0995 46. B(H 43,C 14) 1.1009 0.000036 0.0000 1.1009 47. B(H 44,C 14) 1.0988 0.000055 0.0000 1.0989 48. B(H 45,C 15) 1.2298 -0.001449 -0.0087 1.2211 49. B(H 45,C 8) 1.4250 -0.001970 0.0265 1.4516 50. B(H 46,C 16) 1.1013 -0.000229 -0.0001 1.1012 51. B(H 47,C 16) 1.0947 -0.000160 0.0000 1.0948 52. B(H 48,C 17) 1.1009 -0.000002 -0.0000 1.1009 53. B(H 49,C 17) 1.0987 -0.000023 -0.0000 1.0987 54. B(H 50,C 18) 1.1071 -0.000063 -0.0001 1.1070 55. B(H 51,C 19) 1.1032 -0.000033 0.0001 1.1032 56. B(H 52,C 19) 1.1022 -0.000018 -0.0000 1.1022 57. A(H 20,C 0,H 21) 116.69 0.000025 -0.00 116.69 58. A(C 1,C 0,H 21) 121.03 0.000016 0.04 121.07 59. A(C 1,C 0,H 20) 122.28 -0.000041 -0.04 122.24 60. A(C 2,C 1,H 22) 115.79 0.000061 0.17 115.96 61. A(C 0,C 1,C 2) 125.54 -0.000109 -0.17 125.37 62. A(C 0,C 1,H 22) 118.64 0.000050 0.01 118.65 63. A(C 4,C 2,C 19) 108.58 0.000038 -0.09 108.50 64. A(C 3,C 2,C 4) 110.61 -0.000052 0.03 110.64 65. A(C 1,C 2,C 4) 110.66 0.000001 -0.18 110.48 66. A(C 1,C 2,C 3) 108.18 0.000075 0.13 108.31 67. A(C 3,C 2,C 19) 110.65 0.000003 0.02 110.67 68. A(C 1,C 2,C 19) 108.13 -0.000067 0.08 108.21 69. A(H 24,C 3,H 25) 107.97 0.000014 -0.04 107.93 70. A(H 23,C 3,H 25) 107.58 -0.000014 -0.01 107.57 71. A(H 23,C 3,H 24) 107.79 0.000012 0.02 107.81 72. A(C 2,C 3,H 23) 110.41 -0.000026 -0.02 110.39 73. A(C 2,C 3,H 25) 109.97 0.000010 0.03 110.00 74. A(C 2,C 3,H 24) 112.95 0.000003 0.01 112.96 75. A(C 5,C 4,H 26) 108.40 0.000081 0.07 108.47 76. A(C 2,C 4,H 27) 108.96 0.000066 -0.02 108.93 77. A(C 2,C 4,C 5) 113.68 -0.000044 -0.02 113.66 78. A(C 2,C 4,H 26) 109.81 -0.000064 -0.01 109.80 79. A(C 5,C 4,H 27) 109.70 0.000008 0.00 109.70 80. A(H 26,C 4,H 27) 106.01 -0.000048 -0.02 105.99 81. A(C 6,C 5,H 28) 110.36 -0.000032 -0.01 110.35 82. A(C 4,C 5,C 6) 111.94 0.000016 0.01 111.96 83. A(C 4,C 5,H 28) 108.40 -0.000013 0.04 108.44 84. A(C 4,C 5,H 29) 109.88 -0.000032 -0.01 109.86 85. A(C 6,C 5,H 29) 109.11 0.000021 -0.02 109.09 86. A(H 28,C 5,H 29) 107.02 0.000040 -0.01 107.02 87. A(C 5,C 6,C 18) 108.71 -0.000172 0.13 108.84 88. A(C 7,C 6,C 18) 112.22 0.000178 -0.04 112.18 89. A(C 8,C 6,C 18) 111.33 0.000197 0.02 111.35 90. A(C 7,C 6,C 8) 101.04 -0.000627 -0.21 100.83 91. A(C 5,C 6,C 8) 113.69 0.000393 0.07 113.76 92. A(C 5,C 6,C 7) 109.75 0.000026 -0.00 109.74 93. A(H 30,C 7,H 32) 107.65 0.000083 0.07 107.72 94. A(C 6,C 7,H 32) 109.55 -0.000303 -0.12 109.43 95. A(H 30,C 7,H 31) 108.29 -0.000047 0.03 108.32 96. A(C 6,C 7,H 31) 112.92 0.000113 0.06 112.98 97. A(C 6,C 7,H 30) 110.63 0.000091 -0.02 110.61 98. A(H 31,C 7,H 32) 107.63 0.000067 -0.02 107.61 99. A(C 6,C 8,C 15) 121.32 0.000056 0.04 121.35 100. A(C 15,C 8,H 45) 51.11 -0.000235 -0.96 50.15 101. A(C 9,C 8,H 45) 102.20 -0.000343 -0.09 102.11 102. A(C 6,C 8,H 45) 114.97 0.000159 0.53 115.50 103. A(C 6,C 8,C 9) 118.46 0.000114 0.06 118.52 104. A(C 9,C 8,C 15) 120.22 -0.000174 -0.11 120.11 105. A(C 8,C 9,C 10) 114.24 0.000354 0.06 114.30 106. A(C 10,C 9,H 34) 111.65 0.000220 0.09 111.74 107. A(H 33,C 9,H 34) 105.37 -0.000048 -0.11 105.26 108. A(C 8,C 9,H 34) 108.22 -0.000254 -0.01 108.21 109. A(C 10,C 9,H 33) 111.15 -0.000022 0.01 111.16 110. A(C 8,C 9,H 33) 105.67 -0.000311 -0.07 105.60 111. A(C 9,C 10,C 11) 109.33 -0.000106 -0.04 109.29 112. A(C 11,C 10,H 36) 111.37 0.000199 0.01 111.38 113. A(H 35,C 10,H 36) 106.12 -0.000143 0.03 106.15 114. A(C 9,C 10,H 36) 109.48 0.000012 -0.01 109.46 115. A(C 11,C 10,H 35) 110.92 0.000241 -0.02 110.90 116. A(C 9,C 10,H 35) 109.57 -0.000208 0.03 109.60 117. A(C 10,C 11,C 12) 112.83 0.000021 -0.02 112.81 118. A(H 37,C 11,H 38) 106.62 0.000053 -0.02 106.60 119. A(C 12,C 11,H 38) 108.40 0.000018 0.02 108.42 120. A(C 10,C 11,H 38) 111.34 -0.000067 0.02 111.36 121. A(C 12,C 11,H 37) 108.91 -0.000138 0.03 108.94 122. A(C 10,C 11,H 37) 108.53 0.000112 -0.03 108.50 123. A(C 11,C 12,C 14) 110.95 0.000104 -0.04 110.91 124. A(C 11,C 12,C 13) 107.21 0.000026 0.01 107.23 125. A(C 14,C 12,C 15) 109.68 0.000142 -0.11 109.57 126. A(C 13,C 12,C 15) 108.26 0.000253 0.15 108.41 127. A(C 11,C 12,C 15) 111.28 -0.000354 -0.01 111.27 128. A(C 13,C 12,C 14) 109.37 -0.000170 0.01 109.38 129. A(H 39,C 13,H 41) 107.16 -0.000220 -0.01 107.15 130. A(H 40,C 13,H 41) 107.59 0.000015 -0.00 107.59 131. A(C 12,C 13,H 41) 108.15 0.000332 0.03 108.18 132. A(H 39,C 13,H 40) 108.98 0.000021 -0.01 108.97 133. A(C 12,C 13,H 40) 111.69 -0.000246 0.01 111.70 134. A(C 12,C 13,H 39) 113.03 0.000098 -0.01 113.02 135. A(H 43,C 14,H 44) 107.77 -0.000061 0.01 107.78 136. A(H 42,C 14,H 44) 107.51 -0.000089 0.01 107.51 137. A(C 12,C 14,H 44) 109.54 0.000286 0.03 109.57 138. A(H 42,C 14,H 43) 108.31 0.000015 -0.00 108.31 139. A(C 12,C 14,H 43) 111.86 0.000035 -0.02 111.84 140. A(C 12,C 14,H 42) 111.68 -0.000190 -0.02 111.67 141. A(C 16,C 15,H 45) 105.23 0.000435 -0.08 105.15 142. A(C 12,C 15,C 16) 116.29 -0.000300 -0.07 116.22 143. A(C 12,C 15,H 45) 109.39 0.000448 -0.41 108.98 144. A(C 8,C 15,H 45) 64.42 -0.000621 1.66 66.08 145. A(C 8,C 15,C 16) 120.97 0.000053 -0.03 120.93 146. A(C 8,C 15,C 12) 121.92 0.000208 -0.16 121.76 147. A(H 46,C 16,H 47) 105.73 0.000211 -0.03 105.70 148. A(C 15,C 16,C 17) 114.70 -0.000462 0.10 114.80 149. A(C 17,C 16,H 47) 110.83 -0.000300 -0.10 110.73 150. A(C 15,C 16,H 47) 108.23 0.000303 0.07 108.30 151. A(C 17,C 16,H 46) 109.40 -0.000312 0.02 109.42 152. A(C 15,C 16,H 46) 107.51 0.000643 -0.06 107.46 153. A(C 16,C 17,C 18) 110.36 0.000046 0.13 110.49 154. A(C 18,C 17,H 49) 110.17 -0.000088 -0.03 110.14 155. A(C 16,C 17,H 49) 109.24 0.000020 -0.01 109.23 156. A(C 18,C 17,H 48) 109.98 0.000037 -0.07 109.91 157. A(H 48,C 17,H 49) 106.29 0.000017 -0.03 106.25 158. A(C 16,C 17,H 48) 110.73 -0.000034 0.01 110.74 159. A(C 6,C 18,C 17) 110.81 0.000163 -0.01 110.80 160. A(C 19,C 18,H 50) 107.30 0.000033 0.04 107.34 161. A(C 17,C 18,H 50) 107.59 0.000052 0.05 107.64 162. A(C 6,C 18,H 50) 106.05 -0.000079 -0.00 106.05 163. A(C 17,C 18,C 19) 112.51 -0.000252 -0.06 112.46 164. A(C 6,C 18,C 19) 112.18 0.000086 -0.01 112.18 165. A(H 51,C 19,H 52) 105.72 -0.000014 0.01 105.72 166. A(C 18,C 19,H 52) 108.28 -0.000093 0.00 108.28 167. A(C 2,C 19,H 52) 109.17 0.000005 0.03 109.20 168. A(C 18,C 19,H 51) 109.66 -0.000007 -0.03 109.63 169. A(C 2,C 19,H 51) 109.31 0.000012 -0.04 109.28 170. A(C 2,C 19,C 18) 114.34 0.000088 0.03 114.37 171. A(C 8,H 45,C 15) 64.47 0.000855 -0.70 63.77 172. D(H 22,C 1,C 0,H 20) -179.50 0.000013 0.04 -179.46 173. D(C 2,C 1,C 0,H 21) 178.20 0.000067 0.22 178.42 174. D(H 22,C 1,C 0,H 21) 0.32 -0.000011 -0.00 0.32 175. D(C 2,C 1,C 0,H 20) -1.62 0.000091 0.26 -1.36 176. D(C 3,C 2,C 1,C 0) -78.11 0.000777 2.87 -75.24 0.41 177. D(C 4,C 2,C 1,H 22) -138.85 0.000838 2.87 -135.98 0.44 178. D(C 19,C 2,C 1,C 0) 162.02 0.000768 2.87 164.89 0.39 179. D(C 4,C 2,C 1,C 0) 43.21 0.000762 2.87 46.08 0.41 180. D(C 3,C 2,C 1,H 22) 99.83 0.000853 2.87 102.70 0.44 181. D(H 24,C 3,C 2,C 19) -59.26 -0.000039 -0.06 -59.32 182. D(H 24,C 3,C 2,C 4) 61.11 -0.000023 -0.14 60.97 183. D(H 23,C 3,C 2,C 4) -178.13 -0.000024 -0.11 -178.25 184. D(H 23,C 3,C 2,C 1) -56.78 -0.000006 -0.23 -57.01 185. D(H 24,C 3,C 2,C 1) -177.54 -0.000005 -0.25 -177.79 186. D(H 23,C 3,C 2,C 19) 61.50 -0.000039 -0.04 61.46 187. D(H 26,C 4,C 2,C 19) 174.17 0.000023 0.30 174.47 188. D(C 5,C 4,C 2,C 1) 171.08 -0.000061 0.17 171.25 189. D(H 26,C 4,C 2,C 3) 52.58 0.000027 0.31 52.89 190. D(H 26,C 4,C 2,C 1) -67.30 -0.000034 0.24 -67.05 191. D(C 5,C 4,C 2,C 19) 52.54 -0.000004 0.23 52.77 192. D(C 5,C 4,C 2,C 3) -69.05 0.000000 0.24 -68.81 193. D(H 28,C 5,C 4,H 27) -56.69 0.000019 -0.07 -56.76 194. D(H 28,C 5,C 4,H 26) 58.63 0.000011 -0.06 58.58 195. D(C 6,C 5,C 4,H 27) 65.27 -0.000019 -0.05 65.22 196. D(H 28,C 5,C 4,C 2) -178.96 -0.000042 -0.03 -178.99 197. D(C 6,C 5,C 4,H 26) -179.41 -0.000027 -0.04 -179.44 198. D(C 6,C 5,C 4,C 2) -57.00 -0.000080 -0.01 -57.01 199. D(C 8,C 6,C 5,C 4) -179.74 0.000408 -0.05 -179.79 200. D(C 7,C 6,C 5,H 29) 170.73 -0.000108 -0.24 170.49 201. D(C 7,C 6,C 5,C 4) -67.43 -0.000124 -0.26 -67.69 202. D(C 7,C 6,C 5,H 28) 53.40 -0.000152 -0.21 53.19 203. D(C 8,C 6,C 5,H 29) 58.41 0.000424 -0.02 58.39 204. D(C 8,C 6,C 5,H 28) -58.91 0.000380 0.00 -58.91 205. D(H 31,C 7,C 6,C 8) -42.91 0.000193 -0.01 -42.91 206. D(H 31,C 7,C 6,C 5) -163.24 0.000062 0.02 -163.21 207. D(H 30,C 7,C 6,C 18) -162.67 0.000227 -0.05 -162.72 208. D(H 30,C 7,C 6,C 8) 78.64 0.000276 0.06 78.70 209. D(H 31,C 7,C 6,C 18) 75.78 0.000143 -0.11 75.67 210. D(H 30,C 7,C 6,C 5) -41.69 0.000145 0.09 -41.60 211. D(C 15,C 8,C 6,C 7) 95.23 0.000385 -0.12 95.11 212. D(C 15,C 8,C 6,C 5) -147.28 0.000218 -0.21 -147.50 213. D(C 9,C 8,C 6,C 18) 155.26 -0.000006 -0.45 154.80 214. D(C 9,C 8,C 6,C 7) -85.41 -0.000061 -0.61 -86.02 215. D(C 9,C 8,C 6,C 5) 32.07 -0.000228 -0.70 31.37 216. D(C 15,C 8,C 6,C 18) -24.10 0.000440 0.03 -24.07 217. D(H 33,C 9,C 8,H 45) -165.82 0.000057 0.44 -165.38 218. D(H 33,C 9,C 8,C 15) -113.94 -0.000382 -0.71 -114.66 219. D(H 33,C 9,C 8,C 6) 66.69 0.000057 -0.24 66.46 220. D(C 10,C 9,C 8,H 45) -43.33 0.000026 0.44 -42.88 221. D(C 10,C 9,C 8,C 15) 8.55 -0.000412 -0.71 7.84 222. D(C 10,C 9,C 8,C 6) -170.81 0.000027 -0.23 -171.05 223. D(H 35,C 10,C 9,H 33) -166.19 0.000127 -0.02 -166.22 224. D(H 35,C 10,C 9,C 8) 74.36 0.000301 0.01 74.37 225. D(C 11,C 10,C 9,H 34) -170.61 0.000095 -0.07 -170.68 226. D(C 11,C 10,C 9,H 33) 72.05 0.000029 0.00 72.06 227. D(C 11,C 10,C 9,C 8) -47.40 0.000203 0.04 -47.36 228. D(H 35,C 10,C 9,H 34) -48.85 0.000193 -0.10 -48.95 229. D(H 37,C 11,C 10,H 35) -177.66 0.000252 0.09 -177.57 230. D(H 37,C 11,C 10,C 9) -56.72 0.000076 0.09 -56.63 231. D(H 37,C 11,C 10,H 36) 64.39 0.000148 0.05 64.44 232. D(C 12,C 11,C 10,H 36) -174.82 0.000065 0.06 -174.76 233. D(C 12,C 11,C 10,H 35) -56.87 0.000168 0.09 -56.78 234. D(C 12,C 11,C 10,C 9) 64.07 -0.000007 0.09 64.17 235. D(C 14,C 12,C 11,H 38) -40.54 0.000161 0.16 -40.37 236. D(C 14,C 12,C 11,H 37) -156.17 0.000162 0.16 -156.01 237. D(C 14,C 12,C 11,C 10) 83.26 0.000102 0.19 83.44 238. D(C 13,C 12,C 11,H 38) 78.83 0.000029 0.16 78.99 239. D(C 13,C 12,C 11,H 37) -36.80 0.000030 0.15 -36.65 240. D(C 13,C 12,C 11,C 10) -157.37 -0.000029 0.18 -157.19 241. D(H 40,C 13,C 12,C 15) -48.47 0.000123 0.06 -48.42 242. D(H 40,C 13,C 12,C 14) -167.93 -0.000099 0.09 -167.84 243. D(H 40,C 13,C 12,C 11) 71.69 -0.000143 0.13 71.82 244. D(H 39,C 13,C 12,C 15) 74.85 0.000036 0.05 74.89 245. D(H 39,C 13,C 12,C 14) -44.62 -0.000187 0.08 -44.54 246. D(H 39,C 13,C 12,C 11) -165.00 -0.000231 0.12 -164.88 247. D(H 43,C 14,C 12,C 15) 67.63 -0.000159 -0.03 67.59 248. D(H 43,C 14,C 12,C 13) -173.79 0.000131 0.09 -173.70 249. D(H 43,C 14,C 12,C 11) -55.72 0.000120 0.08 -55.63 250. D(H 42,C 14,C 12,C 15) -53.96 -0.000068 -0.00 -53.96 251. D(H 42,C 14,C 12,C 13) 64.63 0.000223 0.12 64.75 252. D(H 42,C 14,C 12,C 11) -177.30 0.000211 0.11 -177.19 253. D(C 16,C 15,C 12,C 14) 66.17 -0.000073 0.40 66.57 254. D(C 16,C 15,C 12,C 13) -53.11 -0.000100 0.36 -52.74 255. D(C 8,C 15,C 12,C 14) -124.15 -0.000315 -0.87 -125.02 256. D(C 8,C 15,C 12,C 13) 116.58 -0.000341 -0.91 115.68 257. D(C 8,C 15,C 12,C 11) -1.00 -0.000324 -1.01 -2.00 258. D(C 16,C 15,C 8,H 45) -93.01 -0.000162 -0.85 -93.86 259. D(C 16,C 15,C 8,C 9) -174.06 0.000353 -0.10 -174.16 260. D(C 16,C 15,C 8,C 6) 5.29 -0.000099 -0.59 4.70 261. D(C 16,C 15,C 12,C 11) -170.69 -0.000082 0.26 -170.42 262. D(C 12,C 15,C 8,H 45) 97.78 0.000125 0.48 98.26 263. D(C 12,C 15,C 8,C 9) 16.73 0.000640 1.23 17.96 264. D(C 12,C 15,C 8,C 6) -163.92 0.000188 0.74 -163.18 265. D(H 46,C 16,C 15,H 45) 38.42 -0.000045 -0.93 37.48 266. D(H 46,C 16,C 15,C 12) -82.80 -0.000754 -0.31 -83.11 267. D(H 46,C 16,C 15,C 8) 107.41 -0.000533 0.97 108.38 268. D(C 17,C 16,C 15,H 45) -83.50 0.000185 -0.98 -84.47 269. D(C 17,C 16,C 15,C 12) 155.29 -0.000524 -0.35 154.94 270. D(C 17,C 16,C 15,C 8) -14.51 -0.000303 0.93 -13.58 271. D(H 48,C 17,C 16,H 47) 43.60 0.000056 -0.61 42.99 272. D(H 48,C 17,C 16,H 46) 159.80 -0.000048 -0.69 159.11 273. D(H 48,C 17,C 16,C 15) -79.32 0.000236 -0.69 -80.01 274. D(C 18,C 17,C 16,H 47) 165.61 0.000110 -0.60 165.01 275. D(C 18,C 17,C 16,H 46) -78.19 0.000006 -0.69 -78.87 276. D(C 18,C 17,C 16,C 15) 42.69 0.000290 -0.68 42.01 277. D(C 19,C 18,C 17,H 49) 49.92 -0.000192 0.20 50.12 278. D(C 19,C 18,C 17,H 48) -66.92 -0.000182 0.30 -66.62 279. D(C 19,C 18,C 17,C 16) 170.63 -0.000194 0.25 170.88 280. D(C 6,C 18,C 17,H 49) 176.41 -0.000143 0.14 176.55 281. D(C 6,C 18,C 17,H 48) 59.58 -0.000133 0.24 59.82 282. D(C 6,C 18,C 17,C 16) -62.88 -0.000145 0.19 -62.69 283. D(C 19,C 18,C 6,C 8) 179.37 -0.000453 0.08 179.45 284. D(C 19,C 18,C 6,C 7) 66.94 0.000095 0.34 67.28 285. D(C 19,C 18,C 6,C 5) -54.64 0.000065 0.28 -54.36 286. D(C 17,C 18,C 6,C 8) 52.69 -0.000313 0.17 52.86 287. D(C 17,C 18,C 6,C 7) -59.74 0.000234 0.43 -59.31 288. D(C 17,C 18,C 6,C 5) 178.68 0.000204 0.37 179.05 289. D(C 2,C 19,C 18,H 50) -61.07 0.000009 -0.08 -61.14 290. D(C 2,C 19,C 18,C 17) -179.22 0.000069 -0.12 -179.35 291. D(C 2,C 19,C 18,C 6) 55.02 -0.000018 -0.06 54.97 292. D(H 51,C 19,C 2,C 4) 71.59 0.000101 -0.26 71.33 293. D(H 51,C 19,C 2,C 3) -166.84 0.000063 -0.26 -167.10 294. D(H 51,C 19,C 2,C 1) -48.53 0.000116 -0.04 -48.57 295. D(C 18,C 19,C 2,C 4) -51.76 0.000038 -0.21 -51.97 296. D(C 18,C 19,C 2,C 3) 69.81 -0.000000 -0.22 69.60 297. D(H 51,C 19,C 18,C 6) -68.14 -0.000092 -0.01 -68.15 298. D(C 18,C 19,C 2,C 1) -171.88 0.000053 0.00 -171.87 299. D(H 51,C 19,C 18,H 50) 175.77 -0.000065 -0.02 175.74 300. D(H 51,C 19,C 18,C 17) 57.61 -0.000005 -0.07 57.54 301. D(C 8,H 45,C 15,C 16) 117.44 -0.000151 0.16 117.60 302. D(C 8,H 45,C 15,C 12) -116.93 0.000022 -0.22 -117.15 303. D(C 15,H 45,C 8,C 9) 119.16 0.000096 0.17 119.33 304. D(C 15,H 45,C 8,C 6) -111.16 0.000081 0.56 -110.60 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 6.771 %) Internal coordinates : 0.000 s ( 0.145 %) B/P matrices and projection : 0.012 s (36.239 %) Hessian update/contruction : 0.002 s ( 7.076 %) Making the step : 0.013 s (38.204 %) Converting the step to Cartesian: 0.001 s ( 2.548 %) Storing new data : 0.000 s ( 0.133 %) Checking convergence : 0.000 s ( 0.172 %) Final printing : 0.003 s ( 8.699 %) Total time : 0.033 s Time for energy+gradient : 72.562 s Time for complete geometry iter : 72.794 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 16 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.647693 -0.209406 -1.320750 C 4.506745 -0.893627 -1.370260 C 3.300991 -0.661863 -0.471412 C 3.615840 -1.241830 0.918741 C 2.982805 0.842475 -0.373060 C 1.662172 1.145391 0.337903 C 0.468430 0.443406 -0.339550 C 0.222503 1.064474 -1.749267 C -0.859538 0.719533 0.328140 C -1.062444 2.045532 0.997037 C -2.339053 2.143823 1.816928 C -3.501908 1.611627 0.999855 C -3.366045 0.114217 0.674446 C -4.225065 -0.161041 -0.573905 C -3.870416 -0.747190 1.839614 C -1.896843 -0.259854 0.349922 C -1.664437 -1.666871 -0.209921 C -0.406071 -1.818014 -1.054420 C 0.757755 -1.076650 -0.412486 C 2.090051 -1.377968 -1.096497 H 5.803253 0.615741 -0.619828 H 6.479514 -0.452912 -1.983442 H 4.418255 -1.716566 -2.089263 H 3.872757 -2.308051 0.839742 H 2.775000 -1.149494 1.622991 H 4.481153 -0.723581 1.355053 H 3.792737 1.360700 0.160757 H 2.965256 1.271195 -1.387791 H 1.512225 2.234559 0.343615 H 1.720673 0.822032 1.391180 H 0.325290 2.157689 -1.713502 H -0.769397 0.823927 -2.157038 H 0.972373 0.681408 -2.452739 H -1.052230 2.794100 0.182809 H -0.171956 2.264608 1.602536 H -2.222188 1.572604 2.753909 H -2.503377 3.187217 2.114079 H -3.555502 2.179818 0.055687 H -4.459355 1.769468 1.516118 H -4.412817 -1.229314 -0.738408 H -3.772414 0.266763 -1.481884 H -5.202160 0.321444 -0.430963 H -3.733164 -1.819751 1.640587 H -3.357266 -0.501975 2.782267 H -4.945268 -0.573247 1.987629 H -1.238321 -0.211532 1.376743 H -1.616908 -2.359089 0.645177 H -2.551508 -1.960912 -0.780130 H -0.573781 -1.440952 -2.075028 H -0.164722 -2.884996 -1.156639 H 0.839188 -1.423281 0.635676 H 2.024847 -1.116713 -2.166367 H 2.256646 -2.467069 -1.064588 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.672593 -0.395720 -2.495855 1 C 6.0000 0 12.011 8.516514 -1.688710 -2.589415 2 C 6.0000 0 12.011 6.237969 -1.250739 -0.890839 3 C 6.0000 0 12.011 6.832948 -2.346718 1.736169 4 C 6.0000 0 12.011 5.636684 1.592047 -0.704981 5 C 6.0000 0 12.011 3.141050 2.164475 0.638544 6 C 6.0000 0 12.011 0.885205 0.837916 -0.641657 7 C 6.0000 0 12.011 0.420470 2.011565 -3.305635 8 C 6.0000 0 12.011 -1.624291 1.359720 0.620095 9 C 6.0000 0 12.011 -2.007729 3.865495 1.884128 10 C 6.0000 0 12.011 -4.420170 4.051239 3.433496 11 C 6.0000 0 12.011 -6.617647 3.045533 1.889452 12 C 6.0000 0 12.011 -6.360904 0.215840 1.274518 13 C 6.0000 0 12.011 -7.984215 -0.304323 -1.084523 14 C 6.0000 0 12.011 -7.314026 -1.411985 3.476366 15 C 6.0000 0 12.011 -3.584513 -0.491054 0.661256 16 C 6.0000 0 12.011 -3.145329 -3.149930 -0.396694 17 C 6.0000 0 12.011 -0.767364 -3.435549 -1.992566 18 C 6.0000 0 12.011 1.431949 -2.034573 -0.779486 19 C 6.0000 0 12.011 3.949624 -2.603981 -2.072079 20 H 1.0000 0 1.008 10.966559 1.163582 -1.171305 21 H 1.0000 0 1.008 12.244506 -0.855880 -3.748163 22 H 1.0000 0 1.008 8.349291 -3.243840 -3.948135 23 H 1.0000 0 1.008 7.318449 -4.361584 1.586882 24 H 1.0000 0 1.008 5.243990 -2.172228 3.067009 25 H 1.0000 0 1.008 8.468153 -1.367370 2.560679 26 H 1.0000 0 1.008 7.167234 2.571351 0.303787 27 H 1.0000 0 1.008 5.603523 2.402211 -2.622545 28 H 1.0000 0 1.008 2.857691 4.222704 0.649337 29 H 1.0000 0 1.008 3.251600 1.553415 2.628950 30 H 1.0000 0 1.008 0.614709 4.077441 -3.238050 31 H 1.0000 0 1.008 -1.453950 1.556996 -4.076211 32 H 1.0000 0 1.008 1.837520 1.287675 -4.635005 33 H 1.0000 0 1.008 -1.988426 5.280084 0.345459 34 H 1.0000 0 1.008 -0.324950 4.279489 3.028354 35 H 1.0000 0 1.008 -4.199327 2.971791 5.204133 36 H 1.0000 0 1.008 -4.730696 6.022967 3.995031 37 H 1.0000 0 1.008 -6.718925 4.119259 0.105232 38 H 1.0000 0 1.008 -8.426959 3.343810 2.865049 39 H 1.0000 0 1.008 -8.339016 -2.323066 -1.395390 40 H 1.0000 0 1.008 -7.128829 0.504108 -2.800354 41 H 1.0000 0 1.008 -9.830657 0.607441 -0.814403 42 H 1.0000 0 1.008 -7.054658 -3.438830 3.100260 43 H 1.0000 0 1.008 -6.344313 -0.948596 5.257723 44 H 1.0000 0 1.008 -9.345203 -1.083280 3.756075 45 H 1.0000 0 1.008 -2.340087 -0.399737 2.601667 46 H 1.0000 0 1.008 -3.055513 -4.458033 1.219207 47 H 1.0000 0 1.008 -4.821650 -3.705587 -1.474232 48 H 1.0000 0 1.008 -1.084289 -2.723005 -3.921235 49 H 1.0000 0 1.008 -0.311279 -5.451853 -2.185731 50 H 1.0000 0 1.008 1.585835 -2.689612 1.201253 51 H 1.0000 0 1.008 3.826406 -2.110282 -4.093841 52 H 1.0000 0 1.008 4.264443 -4.662085 -2.011779 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331304823403 0.00000000 0.00000000 C 2 1 0 1.521671544872 125.36913058 0.00000000 C 3 2 1 1.538836226533 108.30628097 284.74613825 C 3 2 1 1.540761929971 110.49052663 46.08337714 C 5 3 2 1.530129791092 113.65228704 171.25970302 C 6 5 3 1.541669731035 111.96143003 303.00565990 C 7 6 5 1.559969977661 109.74833834 292.31059170 C 7 6 5 1.511805499721 113.76077849 180.21228503 C 9 7 6 1.498955642679 118.52619235 31.38170932 C 10 9 7 1.520398452888 114.29846291 188.95244215 C 11 10 9 1.517587688418 109.29163094 312.63878478 C 12 11 10 1.538370573395 112.80298829 64.16292253 C 13 12 11 1.540149471374 107.22691201 202.80349079 C 13 12 11 1.534284449517 110.90493917 83.43999260 C 9 7 6 1.426770985491 121.33151424 212.50620038 C 16 9 7 1.532035549346 120.96760526 4.70878462 C 17 16 9 1.522992435893 114.77838994 346.40433779 C 18 17 16 1.521904216990 110.46373997 42.01147372 C 19 18 17 1.527637387570 112.45671028 170.87938097 H 1 2 3 1.093781733964 122.23812338 358.57578607 H 1 2 3 1.091046144323 121.07096705 178.35424955 H 2 1 3 1.096369185063 118.64174615 182.03235265 H 4 3 2 1.099579445014 110.38672034 302.99984672 H 4 3 2 1.100684576171 112.96015800 182.21923255 H 4 3 2 1.098961641053 110.00067568 61.54999772 H 5 3 2 1.099776133243 109.81401478 292.95652897 H 5 3 2 1.101720931390 108.93126067 48.61954317 H 6 5 3 1.099455864106 108.43563335 181.02232787 H 6 5 3 1.103347615971 109.86323143 64.38331062 H 8 7 6 1.098618314674 110.60982309 318.40167110 H 8 7 6 1.099093885672 112.98008982 196.78659346 H 8 7 6 1.097232097695 109.42944074 76.91937995 H 10 9 7 1.106086334629 105.60110575 66.45441639 H 10 9 7 1.098905072869 108.21258539 314.14794051 H 11 10 9 1.103577324198 109.60136389 74.36598876 H 11 10 9 1.097256371931 109.46672020 190.40661108 H 12 11 10 1.103253321164 108.50463488 303.36659763 H 12 11 10 1.099156860033 111.35960828 186.34184204 H 14 13 12 1.097050258403 113.01857896 195.12453234 H 14 13 12 1.101060729808 111.69517931 71.81776239 H 14 13 12 1.099062413213 108.17858435 313.59318571 H 15 13 12 1.099470342029 111.66566454 182.81326380 H 15 13 12 1.100931082051 111.83686497 304.36583518 H 15 13 12 1.098850671206 109.57101942 63.80934185 H 16 9 7 1.220798221306 66.01457599 98.56719238 H 17 16 9 1.101189182851 107.46363610 108.35402664 H 17 16 9 1.094756991003 108.30564647 222.11132557 H 18 17 16 1.100882652930 110.74470828 279.99321354 H 18 17 16 1.098703486796 109.23620352 163.30767784 H 19 18 17 1.106990637294 107.64395207 52.85264746 H 20 19 18 1.103234996553 109.63105186 57.53739843 H 20 19 18 1.102231631214 108.28529058 302.64714322 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515801517000 0.00000000 0.00000000 C 2 1 0 2.875542485590 125.36913058 0.00000000 C 3 2 1 2.907979033105 108.30628097 284.74613825 C 3 2 1 2.911618085216 110.49052663 46.08337714 C 5 3 2 2.891526254518 113.65228704 171.25970302 C 6 5 3 2.913333580612 111.96143003 303.00565990 C 7 6 5 2.947916034919 109.74833834 292.31059170 C 7 6 5 2.856898362229 113.76077849 180.21228503 C 9 7 6 2.832615651558 118.52619235 31.38170932 C 10 9 7 2.873136690396 114.29846291 188.95244215 C 11 10 9 2.867825115321 109.29163094 312.63878478 C 12 11 10 2.907099076201 112.80298829 64.16292253 C 13 12 11 2.910460706200 107.22691201 202.80349079 C 13 12 11 2.899377421122 110.90493917 83.43999260 C 9 7 6 2.696206418402 121.33151424 212.50620038 C 16 9 7 2.895127615696 120.96760526 4.70878462 C 17 16 9 2.878038607871 114.77838994 346.40433779 C 18 17 16 2.875982172171 110.46373997 42.01147372 C 19 18 17 2.886816294445 112.45671028 170.87938097 H 1 2 3 2.066947927477 122.23812338 358.57578607 H 1 2 3 2.061778412242 121.07096705 178.35424955 H 2 1 3 2.071837501440 118.64174615 182.03235265 H 4 3 2 2.077904013566 110.38672034 302.99984672 H 4 3 2 2.079992408795 112.96015800 182.21923255 H 4 3 2 2.076736533275 110.00067568 61.54999772 H 5 3 2 2.078275700451 109.81401478 292.95652897 H 5 3 2 2.081950836336 108.93126067 48.61954317 H 6 5 3 2.077670479494 108.43563335 181.02232787 H 6 5 3 2.085024824701 109.86323143 64.38331062 H 8 7 6 2.076087740444 110.60982309 318.40167110 H 8 7 6 2.076986439387 112.98008982 196.78659346 H 8 7 6 2.073468169992 109.42944074 76.91937995 H 10 9 7 2.090200252922 105.60110575 66.45441639 H 10 9 7 2.076629634900 108.21258539 314.14794051 H 11 10 9 2.085458910339 109.60136389 74.36598876 H 11 10 9 2.073514041649 109.46672020 190.40661108 H 12 11 10 2.084846633338 108.50463488 303.36659763 H 12 11 10 2.077105443683 111.35960828 186.34184204 H 14 13 12 2.073124543529 113.01857896 195.12453234 H 14 13 12 2.080703236153 111.69517931 71.81776239 H 14 13 12 2.076926965060 108.17858435 313.59318571 H 15 13 12 2.077697838803 111.66566454 182.81326380 H 15 13 12 2.080458237399 111.83686497 304.36583518 H 15 13 12 2.076526830654 109.57101942 63.80934185 H 16 9 7 2.306974303046 66.01457599 98.56719238 H 17 16 9 2.080945977225 107.46363610 108.35402664 H 17 16 9 2.068790896192 108.30564647 222.11132557 H 18 17 16 2.080366719623 110.74470828 279.99321354 H 18 17 16 2.076248692429 109.23620352 163.30767784 H 19 18 17 2.091909137301 107.64395207 52.85264746 H 20 19 18 2.084812004843 109.63105186 57.53739843 H 20 19 18 2.082915919139 108.28529058 302.64714322 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19147 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43530 la=0 lb=0: 6645 shell pairs la=1 lb=0: 7325 shell pairs la=1 lb=1: 2040 shell pairs la=2 lb=0: 1945 shell pairs la=2 lb=1: 1048 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.135278647784 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.838e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554530 Total number of batches ... 8692 Average number of points per batch ... 63 Average number of grid points per atom ... 10463 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57786 Total number of batches ... 483 Average number of points per batch ... 119 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124917 Total number of batches ... 1003 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243049 Total number of batches ... 1926 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7696548950536908 0.00e+00 5.92e-05 3.03e-03 1.18e-02 0.700 5.5 2 -780.7699564195356743 -3.02e-04 5.39e-05 2.95e-03 9.75e-03 0.700 2.1 ***Turning on AO-DIIS*** 3 -780.7702128044986694 -2.56e-04 4.92e-05 2.86e-03 7.80e-03 0.700 2.1 4 -780.7704174398038504 -2.05e-04 1.32e-04 7.87e-03 5.91e-03 0.000 2.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7710111199050971 -5.94e-04 1.52e-05 6.85e-04 7.22e-04 2.3 *** Restarting incremental Fock matrix formation *** 6 -780.7710175292556869 -6.41e-06 9.71e-06 3.26e-04 1.54e-04 5.5 7 -780.7710191986113841 -1.67e-06 5.97e-06 2.39e-04 4.96e-05 3.1 8 -780.7710193970094679 -1.98e-07 2.12e-06 1.36e-04 2.03e-05 2.9 9 -780.7710194391431742 -4.21e-08 7.64e-07 3.54e-05 6.57e-06 2.5 10 -780.7710194536095969 -1.45e-08 2.32e-07 7.71e-06 2.17e-06 2.2 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.687 sec) Old exchange energy : -62.123197362 Eh New exchange energy : -62.123169114 Eh Exchange energy change after final integration : 0.000028249 Eh Total energy after final integration : -780.770991205 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77099120495052 Eh -21245.85879 eV Components: Nuclear Repulsion : 1735.13527864778393 Eh 47215.43132 eV Electronic Energy : -2515.90629810139399 Eh -68461.29088 eV One Electron Energy: -4479.30999161649197 Eh -121888.22155 eV Two Electron Energy: 1963.40369351509821 Eh 53426.93067 eV Virial components: Potential Energy : -1551.96426526052483 Eh -42231.09465 eV Kinetic Energy : 771.19327405557442 Eh 20985.23586 eV Virial Ratio : 2.01241934735635 DFT components: N(Alpha) : 76.000005870338 electrons N(Beta) : 76.000005870338 electrons N(Total) : 152.000011740676 electrons E(XC) : -58.013029211223 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.4466e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 7.7106e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.3218e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 7.2186e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.1676e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.8360e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 38 sec Finished LeanSCF after 40.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 100.8 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1569, 0.0012, -0.0539) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.770991204951 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.0 sec) XC gradient ... done ( 5.2 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000377650 -0.000619575 0.000612374 2 C : -0.000236743 0.000395318 -0.000553770 3 C : 0.000063408 -0.000494725 0.000417933 4 C : 0.000150712 0.000409571 0.000125322 5 C : -0.000276902 0.000072389 -0.000446475 6 C : 0.000045986 0.000180331 0.000016382 7 C : -0.000054615 -0.000526452 0.001310230 8 C : -0.000750685 0.000216567 -0.000181368 9 C : -0.000435027 0.000539360 -0.000937472 10 C : -0.000290897 -0.001418103 0.000809385 11 C : -0.000060593 0.000241847 -0.000228775 12 C : -0.000011696 -0.000519068 -0.000350247 13 C : -0.000730567 -0.000029684 -0.000949297 14 C : -0.000171111 0.000283656 0.000502847 15 C : -0.000291675 0.000342452 -0.000513749 16 C : 0.001331731 0.000918296 0.002999151 17 C : -0.000542659 -0.001478548 0.000365999 18 C : -0.000636769 -0.000106713 -0.000283162 19 C : 0.000211310 0.000015752 0.000101265 20 C : 0.000100114 -0.000178377 0.000315150 21 H : -0.000004038 -0.000002255 0.000100050 22 H : -0.000006108 0.000010330 -0.000014635 23 H : -0.000265602 0.000413227 -0.000514820 24 H : -0.000022888 0.000006927 -0.000003803 25 H : 0.000005509 0.000030974 0.000009466 26 H : 0.000011770 0.000005532 -0.000018786 27 H : 0.000036212 0.000005436 -0.000035008 28 H : 0.000018271 0.000027516 0.000018739 29 H : -0.000038863 -0.000007877 0.000070746 30 H : 0.000098625 -0.000102547 -0.000076591 31 H : 0.000237588 -0.000014015 -0.000083586 32 H : -0.000012987 0.000219248 0.000094179 33 H : 0.000034709 -0.000076787 0.000134987 34 H : 0.000183185 0.000137934 -0.000148908 35 H : 0.000231335 -0.000195563 -0.000018166 36 H : 0.000353517 0.000177749 0.000099216 37 H : 0.000017735 -0.000039843 0.000170768 38 H : 0.000035060 -0.000212893 -0.000180055 39 H : 0.000054911 -0.000001729 0.000103307 40 H : 0.000017441 0.000032204 -0.000106778 41 H : 0.000050235 0.000086971 0.000064443 42 H : -0.000071322 -0.000127560 -0.000132245 43 H : 0.000162739 -0.000058408 -0.000018101 44 H : -0.000041247 0.000051909 0.000044147 45 H : -0.000049185 -0.000087130 0.000110230 46 H : 0.000035471 0.001466029 -0.002415095 47 H : 0.000812283 0.000022933 -0.000267420 48 H : 0.000285708 -0.000163991 -0.000064716 49 H : -0.000075555 0.000226453 0.000105720 50 H : 0.000088698 0.000052395 -0.000125531 51 H : -0.000008462 0.000044569 -0.000033809 52 H : 0.000070318 -0.000175768 -0.000012146 53 H : -0.000036031 0.000003737 0.000012481 Difference to translation invariance: : -0.0000000001 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0002835205 -0.0000088749 0.0003206508 Norm of the Cartesian gradient ... 0.0060871403 RMS gradient ... 0.0004827416 MAX gradient ... 0.0029991508 ------- TIMINGS ------- Total SCF gradient time .... 23.005 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.150 sec ( 0.7%) RI-J Coulomb gradient .... 0.708 sec ( 3.1%) COSX gradient .... 16.991 sec ( 73.9%) XC gradient .... 5.154 sec ( 22.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 108.8 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Dipole integrals ... NO 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... YES ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1569, 0.0012, -0.0539) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Geometrical perturbation right hand sides ----------------------- GEOMETRIC PERTURBATIONS (53 nuclei) ----------------------- MaxCore ... 3000 MB Number of batches ... 1 BATCH 0: Atoms 0 - 52 (159 perturbations) => H(core) and overlap derivative integrals ... done ( 0.4 sec) => Making and storing internal U-coefficients ... done ( 0.0 sec) => RI-J derivative integrals ... done ( 7.7 sec) => RI-J response operators ... done ( 1.7 sec) => Chain of spheres derivative integrals ... done ( 59.4 sec) => Chain of spheres response operator ... done ( 110.5 sec) => XC derivative integrals ... done ( 138.0 sec) => XC response operators ... done ( 76.8 sec) => Completing and storing right hand sides ... done ( 0.0 sec) => Total time for right hand sides = 396.3 sec geometrical perturbations done (396.3 sec) Property integrals calculated in 396.3 sec Maximum memory used throughout the entire PROPINT-calculation: 1363.4 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... 0.156860 0.001229 -0.053900 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... YES ( 159 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 159 Total number of imaginary perturbations ... 0 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 Using XC Grid ... (5_tsopt.grid_cpscf.tmp) Recalculating density on grid ... (5_tsopt.grho_cpscf0.tmp) done Calculating the xc-kernel ... (5_tsopt.fxc_cpscf0.tmp) done ********************** * REAL PERTURBATIONS * ********************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 445 Dimension of the CPSCF-problem ... 28044 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 159 Perturbation type ... REAL ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 1.3683e-01 ( 46.0 sec 0/159 done) ITERATION 1: ||err||_max = 2.6424e-02 ( 49.7 sec 0/159 done) ITERATION 2: ||err||_max = 1.0616e-02 ( 50.5 sec 0/159 done) ITERATION 3: ||err||_max = 3.3208e-03 ( 50.4 sec 0/159 done) ITERATION 4: ||err||_max = 1.0589e-03 ( 50.2 sec 25/159 done) ITERATION 5: ||err||_max = 4.0046e-04 ( 43.1 sec 88/159 done) ITERATION 6: ||err||_max = 1.2247e-04 ( 24.4 sec 157/159 done) ITERATION 7: ||err||_max = 4.1298e-05 ( 1.9 sec 159/159 done) CP-SCF equations solved in 316.5 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1480.2 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.156860 0.001229 -0.053900 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 ... YES IR spectrum ... YES VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO ----------- SCF HESSIAN ----------- Occupied/Occupied contributions to the Hessian: => Occupied/Occupied contributions ... done ( 0.0 sec) Perturbed density contributions to the Hessian: => Perturbed density contributions ... done ( 0.1 sec) Explicit contributions to the Hessian: => Nuclear repulsion Hessian ... done ( 0.0 sec) => HCore and overlap Hessian ... done ( 15.8 sec) => RI-J Hessian ... done ( 7.8 sec) => COSX Hessian ... done (207.4 sec) => XC-Hessian ... done ( 66.8 sec) => Explicit contributions done Dipole derivatives ... done ( 0.1 sec) Mass weighting the Hessian ... done Calculating normal modes ... done Scaling frequencies ... done ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -137.72 cm**-1 ***imaginary mode*** 7: -77.56 cm**-1 ***imaginary mode*** 8: 46.75 cm**-1 9: 57.03 cm**-1 10: 73.77 cm**-1 11: 125.81 cm**-1 12: 131.27 cm**-1 13: 170.69 cm**-1 14: 208.80 cm**-1 15: 222.03 cm**-1 16: 232.06 cm**-1 17: 236.05 cm**-1 18: 244.64 cm**-1 19: 255.06 cm**-1 20: 259.38 cm**-1 21: 273.91 cm**-1 22: 276.51 cm**-1 23: 301.01 cm**-1 24: 312.39 cm**-1 25: 318.06 cm**-1 26: 339.26 cm**-1 27: 353.98 cm**-1 28: 376.29 cm**-1 29: 385.53 cm**-1 30: 400.26 cm**-1 31: 412.02 cm**-1 32: 434.54 cm**-1 33: 461.93 cm**-1 34: 466.51 cm**-1 35: 481.36 cm**-1 36: 502.46 cm**-1 37: 523.03 cm**-1 38: 529.93 cm**-1 39: 573.53 cm**-1 40: 580.11 cm**-1 41: 635.11 cm**-1 42: 646.64 cm**-1 43: 684.42 cm**-1 44: 740.76 cm**-1 45: 747.50 cm**-1 46: 756.19 cm**-1 47: 819.72 cm**-1 48: 829.03 cm**-1 49: 833.95 cm**-1 50: 867.82 cm**-1 51: 897.98 cm**-1 52: 905.20 cm**-1 53: 919.47 cm**-1 54: 929.06 cm**-1 55: 945.32 cm**-1 56: 951.01 cm**-1 57: 953.84 cm**-1 58: 975.64 cm**-1 59: 977.35 cm**-1 60: 982.76 cm**-1 61: 988.31 cm**-1 62: 998.80 cm**-1 63: 1003.10 cm**-1 64: 1022.43 cm**-1 65: 1026.80 cm**-1 66: 1032.64 cm**-1 67: 1033.98 cm**-1 68: 1048.56 cm**-1 69: 1058.25 cm**-1 70: 1074.27 cm**-1 71: 1083.49 cm**-1 72: 1092.72 cm**-1 73: 1115.54 cm**-1 74: 1136.32 cm**-1 75: 1140.06 cm**-1 76: 1151.68 cm**-1 77: 1169.53 cm**-1 78: 1182.11 cm**-1 79: 1187.54 cm**-1 80: 1194.30 cm**-1 81: 1212.53 cm**-1 82: 1223.43 cm**-1 83: 1236.43 cm**-1 84: 1241.47 cm**-1 85: 1248.53 cm**-1 86: 1253.36 cm**-1 87: 1277.56 cm**-1 88: 1282.45 cm**-1 89: 1300.96 cm**-1 90: 1302.15 cm**-1 91: 1311.92 cm**-1 92: 1318.17 cm**-1 93: 1329.51 cm**-1 94: 1355.85 cm**-1 95: 1362.76 cm**-1 96: 1367.79 cm**-1 97: 1372.95 cm**-1 98: 1376.93 cm**-1 99: 1382.58 cm**-1 100: 1385.28 cm**-1 101: 1388.70 cm**-1 102: 1394.72 cm**-1 103: 1398.94 cm**-1 104: 1405.06 cm**-1 105: 1411.72 cm**-1 106: 1415.92 cm**-1 107: 1420.05 cm**-1 108: 1429.19 cm**-1 109: 1441.97 cm**-1 110: 1448.69 cm**-1 111: 1451.07 cm**-1 112: 1454.95 cm**-1 113: 1459.26 cm**-1 114: 1464.89 cm**-1 115: 1467.21 cm**-1 116: 1470.74 cm**-1 117: 1474.42 cm**-1 118: 1477.18 cm**-1 119: 1477.57 cm**-1 120: 1479.71 cm**-1 121: 1481.23 cm**-1 122: 1487.67 cm**-1 123: 1493.24 cm**-1 124: 1514.95 cm**-1 125: 1750.75 cm**-1 126: 2342.34 cm**-1 127: 3021.57 cm**-1 128: 3052.08 cm**-1 129: 3056.95 cm**-1 130: 3057.64 cm**-1 131: 3057.77 cm**-1 132: 3060.45 cm**-1 133: 3062.77 cm**-1 134: 3063.18 cm**-1 135: 3069.69 cm**-1 136: 3073.46 cm**-1 137: 3077.97 cm**-1 138: 3085.27 cm**-1 139: 3089.63 cm**-1 140: 3108.23 cm**-1 141: 3126.03 cm**-1 142: 3133.61 cm**-1 143: 3136.82 cm**-1 144: 3140.76 cm**-1 145: 3143.32 cm**-1 146: 3148.83 cm**-1 147: 3151.77 cm**-1 148: 3153.30 cm**-1 149: 3155.97 cm**-1 150: 3161.65 cm**-1 151: 3162.60 cm**-1 152: 3165.82 cm**-1 153: 3165.95 cm**-1 154: 3172.14 cm**-1 155: 3173.78 cm**-1 156: 3185.04 cm**-1 157: 3190.23 cm**-1 158: 3271.13 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 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0.000245 -0.000006 56 0.000384 -0.000322 0.000010 57 0.000299 0.000027 -0.000001 58 -0.001561 0.000008 0.000004 59 0.003450 0.000043 0.000020 60 -0.000419 -0.000012 -0.084306 61 -0.002704 -0.000096 -0.435880 62 -0.002321 -0.000083 -0.367839 63 -0.001855 -0.000028 0.616970 64 0.000569 0.000007 -0.178734 65 0.001544 0.000023 -0.489471 66 0.000392 0.000007 -0.007292 67 0.002535 0.000087 -0.054888 68 0.002088 0.000076 -0.047323 69 0.000057 -0.000089 -0.000059 70 -0.000137 0.000454 -0.000754 71 -0.000083 0.000033 0.000059 72 -0.000347 -0.001005 0.000559 73 0.000033 0.000118 0.000042 74 0.000357 0.000811 -0.000797 75 -0.001261 -0.000420 0.000384 76 -0.000740 -0.000275 0.000327 77 -0.000618 -0.000201 -0.000537 78 -0.014105 -0.000307 -0.010487 79 -0.008845 -0.000183 -0.006237 80 -0.009218 -0.000198 -0.006712 81 -0.002147 -0.000036 0.000376 82 0.017812 0.000301 0.001505 83 -0.045169 -0.000741 -0.002905 84 -0.000303 -0.000043 0.000068 85 -0.005493 0.000038 0.000094 86 -0.000527 -0.000003 -0.000063 87 0.000538 0.000020 -0.000028 88 -0.000578 -0.000031 0.000044 89 0.000588 0.000068 -0.000159 90 -0.049401 -0.000554 0.000028 91 -0.413324 -0.004530 -0.000085 92 -0.015226 0.000003 -0.000003 93 0.215799 0.007521 -0.000242 94 0.065288 0.002003 -0.000061 95 0.094962 0.003139 -0.000103 96 0.597627 0.011702 -0.000183 97 -0.306339 -0.006249 0.000133 98 -0.547838 -0.010709 0.000197 99 0.000495 0.000041 0.000009 100 -0.003115 0.000708 -0.000027 101 0.001206 -0.000127 0.000030 102 0.001570 0.001038 0.000017 103 0.000331 0.000036 -0.000008 104 0.000916 0.000646 -0.000018 105 -0.000008 -0.000585 -0.000002 106 -0.000495 0.001229 -0.000004 107 0.000912 -0.002391 0.000007 108 0.000116 -0.000231 -0.000003 109 -0.000935 0.000747 0.000010 110 -0.000288 0.000137 0.000005 111 0.000132 -0.000184 0.000003 112 -0.000616 0.004477 -0.000001 113 0.000881 -0.005426 -0.000000 114 -0.000799 0.009815 -0.000034 115 0.000055 -0.001526 0.000002 116 0.000450 -0.005272 0.000017 117 -0.002397 0.058198 -0.000004 118 -0.015799 0.414266 -0.000030 119 -0.002314 0.061308 -0.000004 120 -0.002376 0.056027 0.000002 121 -0.001880 0.044804 -0.000000 122 0.004516 -0.106765 0.000005 123 0.005701 -0.136395 -0.000005 124 -0.002507 0.061677 0.000001 125 -0.000868 0.022520 -0.000001 126 0.000172 0.003674 0.000006 127 -0.001655 -0.023571 -0.000018 128 -0.000258 -0.006216 -0.000004 129 -0.000167 -0.001955 -0.000007 130 -0.000040 0.000033 -0.000005 131 -0.000239 -0.003031 -0.000021 132 0.001469 0.009884 -0.000024 133 -0.000222 -0.001713 0.000002 134 -0.000162 -0.001546 0.000007 135 0.001469 0.000532 -0.000029 136 0.000754 0.001743 -0.000023 137 0.000918 0.003118 -0.000017 138 -0.000024 0.003875 0.000005 139 0.000808 -0.143156 0.000005 140 -0.000946 0.170143 -0.000011 141 -0.011616 0.692138 -0.000017 142 -0.003712 0.217136 -0.000008 143 -0.007482 0.440358 -0.000012 144 0.003928 0.006869 -0.000025 145 -0.012260 -0.016948 0.000039 146 0.028332 0.048165 -0.000072 147 0.002706 0.003143 0.000006 148 -0.011492 -0.018107 -0.000094 149 -0.001074 -0.000838 -0.000005 150 -0.000001 0.001279 0.000027 151 -0.000835 -0.000892 0.000074 152 -0.000365 0.003957 -0.000251 153 -0.004446 -0.000366 -0.000259 154 0.015755 0.000150 0.000122 155 -0.045489 -0.000095 -0.000417 156 -0.001222 0.000092 -0.000139 157 0.009987 -0.000228 -0.000555 158 0.000445 -0.000016 0.000030 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 8: 46.75 0.000214 1.08 0.001425 ( 0.029899 0.014033 -0.018283) 9: 57.03 0.001822 9.21 0.009968 (-0.083198 -0.050766 0.021652) 10: 73.77 0.000389 1.97 0.001647 ( 0.024407 0.031949 -0.005521) 11: 125.81 0.004719 23.85 0.011705 (-0.074031 -0.071589 0.033154) 12: 131.27 0.000677 3.42 0.001610 (-0.031826 -0.018665 0.015771) 13: 170.69 0.004690 23.70 0.008575 (-0.069422 -0.058565 0.018036) 14: 208.80 0.000198 1.00 0.000296 (-0.015409 -0.006313 0.004341) 15: 222.03 0.000022 0.11 0.000030 ( 0.001368 0.001410 -0.005159) 16: 232.06 0.000201 1.01 0.000270 ( 0.015697 0.004757 0.000833) 17: 236.05 0.000406 2.05 0.000537 ( 0.021270 0.006210 -0.006765) 18: 244.64 0.003718 18.79 0.004743 ( 0.053954 0.042206 -0.007133) 19: 255.06 0.000117 0.59 0.000143 (-0.011700 -0.002172 0.001013) 20: 259.38 0.001702 8.60 0.002047 ( 0.034707 0.028879 -0.002933) 21: 273.91 0.000256 1.29 0.000292 ( 0.013698 0.006365 0.007976) 22: 276.51 0.000484 2.45 0.000546 (-0.016899 -0.011062 0.011764) 23: 301.01 0.000235 1.19 0.000243 (-0.014452 -0.005425 0.002236) 24: 312.39 0.004053 20.48 0.004049 ( 0.049398 0.039977 -0.003293) 25: 318.06 0.000005 0.02 0.000004 (-0.000395 0.001265 -0.001644) 26: 339.26 0.002262 11.43 0.002081 (-0.030382 -0.033219 0.007346) 27: 353.98 0.000853 4.31 0.000752 ( 0.015505 0.022608 -0.000649) 28: 376.29 0.000050 0.25 0.000042 (-0.006036 -0.001851 0.001358) 29: 385.53 0.000235 1.19 0.000190 ( 0.011965 0.006861 -0.000364) 30: 400.26 0.001265 6.39 0.000986 (-0.026615 -0.016359 0.003227) 31: 412.02 0.000135 0.68 0.000102 (-0.009379 -0.003729 -0.000383) 32: 434.54 0.000567 2.86 0.000407 (-0.017000 -0.010802 0.001078) 33: 461.93 0.000075 0.38 0.000051 (-0.001242 -0.004287 0.005553) 34: 466.51 0.000115 0.58 0.000077 (-0.003914 -0.006040 -0.005043) 35: 481.36 0.000581 2.93 0.000376 ( 0.013534 0.013409 -0.003666) 36: 502.46 0.000789 3.98 0.000490 ( 0.016854 0.014316 0.000854) 37: 523.03 0.000085 0.43 0.000051 ( 0.005722 0.001042 -0.004141) 38: 529.93 0.000891 4.50 0.000525 ( 0.021625 -0.007362 -0.001701) 39: 573.53 0.001141 5.77 0.000621 (-0.019758 -0.012643 0.008410) 40: 580.11 0.000072 0.37 0.000039 (-0.002793 -0.005377 -0.001513) 41: 635.11 0.002123 10.73 0.001043 ( 0.021654 0.023308 -0.005561) 42: 646.64 0.000612 3.09 0.000295 ( 0.015933 0.006007 0.002320) 43: 684.42 0.002381 12.03 0.001086 (-0.009879 0.021422 -0.023005) 44: 740.76 0.005201 26.28 0.002191 ( 0.040932 0.022493 0.003108) 45: 747.50 0.001477 7.46 0.000617 (-0.007802 -0.021894 0.008737) 46: 756.19 0.001013 5.12 0.000418 ( 0.017370 0.010157 -0.003626) 47: 819.72 0.000613 3.10 0.000233 ( 0.014929 -0.002477 0.002091) 48: 829.03 0.000163 0.82 0.000061 (-0.003142 0.005020 -0.005111) 49: 833.95 0.000034 0.17 0.000013 ( 0.000903 0.002570 0.002300) 50: 867.82 0.002328 11.76 0.000837 (-0.027336 -0.009377 0.001339) 51: 897.98 0.001907 9.64 0.000663 (-0.023106 0.009392 0.006367) 52: 905.20 0.000234 1.18 0.000081 ( 0.008159 -0.003089 -0.002128) 53: 919.47 0.000139 0.70 0.000047 ( 0.002584 -0.001130 -0.006258) 54: 929.06 0.000821 4.15 0.000276 (-0.009379 0.003274 0.013301) 55: 945.32 0.001450 7.33 0.000479 (-0.019108 0.008059 0.006977) 56: 951.01 0.000887 4.48 0.000291 ( 0.010613 -0.004492 -0.012578) 57: 953.84 0.000271 1.37 0.000089 ( 0.007794 -0.004526 -0.002700) 58: 975.64 0.003852 19.47 0.001232 ( 0.019893 -0.001424 -0.028885) 59: 977.35 0.008897 44.96 0.002841 ( 0.031930 -0.037102 0.021090) 60: 982.76 0.000325 1.64 0.000103 ( 0.008231 -0.004476 -0.003906) 61: 988.31 0.000509 2.57 0.000161 ( 0.004280 0.005434 0.010625) 62: 998.80 0.003451 17.44 0.001078 (-0.029322 -0.009941 0.010944) 63: 1003.10 0.000572 2.89 0.000178 ( 0.008704 0.010092 -0.000663) 64: 1022.43 0.000542 2.74 0.000165 (-0.007862 -0.010143 -0.000772) 65: 1026.80 0.001056 5.34 0.000321 ( 0.013693 -0.006091 0.009812) 66: 1032.64 0.000260 1.31 0.000078 ( 0.006658 0.000064 0.005840) 67: 1033.98 0.000534 2.70 0.000161 (-0.002063 0.012196 0.002839) 68: 1048.56 0.001144 5.78 0.000340 ( 0.010283 -0.013111 -0.007927) 69: 1058.25 0.000188 0.95 0.000055 ( 0.006157 -0.004164 -0.000478) 70: 1074.27 0.002470 12.48 0.000718 (-0.026008 -0.001761 0.006170) 71: 1083.49 0.000934 4.72 0.000269 ( 0.014523 0.006346 -0.004220) 72: 1092.72 0.000651 3.29 0.000186 (-0.013306 -0.001611 0.002494) 73: 1115.54 0.000443 2.24 0.000124 ( 0.009668 -0.000539 -0.005502) 74: 1136.32 0.000154 0.78 0.000042 ( 0.003716 0.001162 -0.005210) 75: 1140.06 0.000312 1.58 0.000085 (-0.006322 0.000426 0.006721) 76: 1151.68 0.001122 5.67 0.000304 (-0.016280 0.003713 0.005026) 77: 1169.53 0.000009 0.04 0.000002 (-0.000400 0.001416 -0.000406) 78: 1182.11 0.000934 4.72 0.000246 (-0.013575 -0.004694 -0.006335) 79: 1187.54 0.000481 2.43 0.000126 ( 0.009388 0.003533 0.005072) 80: 1194.30 0.000452 2.28 0.000118 ( 0.005281 -0.003852 -0.008678) 81: 1212.53 0.000110 0.56 0.000028 ( 0.001575 -0.003054 0.004058) 82: 1223.43 0.000140 0.71 0.000036 ( 0.003068 -0.002804 0.004284) 83: 1236.43 0.000274 1.38 0.000069 (-0.001766 0.005525 0.005956) 84: 1241.47 0.000486 2.45 0.000122 ( 0.009614 -0.005426 0.000464) 85: 1248.53 0.001206 6.09 0.000301 (-0.017130 -0.002717 -0.000708) 86: 1253.36 0.000852 4.31 0.000212 ( 0.003943 0.011425 0.008135) 87: 1277.56 0.000355 1.79 0.000087 (-0.006201 -0.002488 0.006478) 88: 1282.45 0.000895 4.52 0.000218 ( 0.011042 0.003515 -0.009137) 89: 1300.96 0.000343 1.73 0.000082 ( 0.008794 -0.002179 0.000298) 90: 1302.15 0.000761 3.84 0.000182 (-0.011700 0.000530 0.006719) 91: 1311.92 0.000051 0.26 0.000012 ( 0.003192 -0.001296 -0.000568) 92: 1318.17 0.001259 6.36 0.000298 ( 0.014526 -0.004744 0.008036) 93: 1329.51 0.000274 1.38 0.000064 (-0.000707 0.007989 -0.000006) 94: 1355.85 0.000286 1.44 0.000066 ( 0.005587 -0.004232 -0.004080) 95: 1362.76 0.000381 1.93 0.000087 (-0.008184 0.004437 -0.000811) 96: 1367.79 0.000531 2.68 0.000121 (-0.005113 0.009168 0.003313) 97: 1372.95 0.001089 5.50 0.000248 ( 0.009409 -0.011667 -0.004783) 98: 1376.93 0.001211 6.12 0.000274 ( 0.004866 -0.008750 0.013196) 99: 1382.58 0.000482 2.44 0.000109 ( 0.009643 -0.003380 0.002100) 100: 1385.28 0.000377 1.91 0.000085 (-0.002233 0.005460 0.007082) 101: 1388.70 0.003142 15.88 0.000706 (-0.001135 -0.011002 0.024159) 102: 1394.72 0.000664 3.35 0.000148 ( 0.009849 0.002867 0.006575) 103: 1398.94 0.003116 15.75 0.000695 (-0.000391 0.022004 -0.014516) 104: 1405.06 0.001568 7.92 0.000348 ( 0.006544 0.010932 0.013636) 105: 1411.72 0.001277 6.45 0.000282 (-0.009632 -0.013687 -0.001489) 106: 1415.92 0.000758 3.83 0.000167 (-0.012371 0.002530 0.002764) 107: 1420.05 0.002035 10.29 0.000447 ( 0.013469 -0.005787 -0.015243) 108: 1429.19 0.002865 14.48 0.000626 ( 0.022855 0.009046 0.004618) 109: 1441.97 0.001015 5.13 0.000220 ( 0.008443 0.010141 -0.006752) 110: 1448.69 0.002266 11.45 0.000488 (-0.013356 -0.017518 0.001670) 111: 1451.07 0.000545 2.75 0.000117 ( 0.009297 0.000862 0.005478) 112: 1454.95 0.000031 0.16 0.000007 ( 0.002501 0.000414 0.000519) 113: 1459.26 0.001453 7.34 0.000311 (-0.003710 0.011288 -0.013021) 114: 1464.89 0.004116 20.80 0.000877 (-0.004873 -0.024826 -0.015385) 115: 1467.21 0.000660 3.34 0.000140 (-0.004181 -0.000777 -0.011059) 116: 1470.74 0.001483 7.49 0.000315 (-0.004709 0.009656 0.014112) 117: 1474.42 0.000316 1.60 0.000067 (-0.005435 0.002796 0.005441) 118: 1477.18 0.000863 4.36 0.000182 ( 0.002594 -0.001150 -0.013204) 119: 1477.57 0.002635 13.31 0.000556 ( 0.018776 -0.004591 0.013521) 120: 1479.71 0.003061 15.47 0.000645 (-0.009756 0.017654 0.015447) 121: 1481.23 0.001179 5.96 0.000248 (-0.001716 0.003847 -0.015186) 122: 1487.67 0.001656 8.37 0.000347 (-0.013859 0.008206 0.009380) 123: 1493.24 0.003266 16.51 0.000683 ( 0.022996 0.012263 -0.001849) 124: 1514.95 0.003148 15.91 0.000649 (-0.008513 -0.015452 0.018365) 125: 1750.75 0.000932 4.71 0.000166 (-0.011526 -0.005279 0.002314) 126: 2342.34 0.010121 51.15 0.001348 ( 0.024156 0.024809 -0.012221) 127: 3021.57 0.001556 7.86 0.000161 ( 0.000077 0.005174 -0.011573) 128: 3052.08 0.001516 7.66 0.000155 (-0.005251 0.011157 0.001707) 129: 3056.95 0.001492 7.54 0.000152 (-0.001191 -0.001148 0.012228) 130: 3057.64 0.002612 13.20 0.000267 ( 0.001643 -0.015007 -0.006220) 131: 3057.77 0.001081 5.46 0.000110 ( 0.005294 -0.002323 0.008770) 132: 3060.45 0.000648 3.27 0.000066 ( 0.002520 -0.000505 -0.007709) 133: 3062.77 0.004630 23.40 0.000472 ( 0.007908 -0.000598 -0.020220) 134: 3063.18 0.000690 3.49 0.000070 ( 0.002093 0.000941 0.008062) 135: 3069.69 0.003060 15.46 0.000311 (-0.002760 0.004865 -0.016727) 136: 3073.46 0.000754 3.81 0.000077 (-0.008517 0.001472 -0.001379) 137: 3077.97 0.001561 7.89 0.000158 (-0.004011 -0.008805 0.008039) 138: 3085.27 0.000149 0.75 0.000015 (-0.002697 -0.000488 -0.002747) 139: 3089.63 0.002284 11.54 0.000231 (-0.002290 0.004961 0.014172) 140: 3108.23 0.002397 12.11 0.000241 ( 0.005073 -0.012011 0.008406) 141: 3126.03 0.001737 8.78 0.000173 ( 0.002924 -0.012837 0.000343) 142: 3133.61 0.001930 9.75 0.000192 ( 0.010595 -0.001767 0.008763) 143: 3136.82 0.001017 5.14 0.000101 ( 0.006952 0.002496 -0.006825) 144: 3140.76 0.000982 4.96 0.000098 ( 0.007224 -0.005773 0.003479) 145: 3143.32 0.001114 5.63 0.000111 (-0.002655 0.009219 -0.004309) 146: 3148.83 0.005149 26.02 0.000510 (-0.019732 0.003873 0.010293) 147: 3151.77 0.001127 5.70 0.000112 ( 0.002343 0.008871 0.005238) 148: 3153.30 0.000759 3.83 0.000075 (-0.005583 -0.001893 -0.006352) 149: 3155.97 0.000960 4.85 0.000095 (-0.006259 -0.004216 0.006165) 150: 3161.65 0.001408 7.11 0.000139 (-0.002144 0.008006 0.008383) 151: 3162.60 0.001110 5.61 0.000110 ( 0.006927 0.007794 0.000883) 152: 3165.82 0.001030 5.21 0.000102 ( 0.008584 0.004795 0.002205) 153: 3165.95 0.000662 3.34 0.000065 ( 0.003709 -0.006685 -0.002602) 154: 3172.14 0.000035 0.18 0.000003 (-0.001824 0.000258 -0.000302) 155: 3173.78 0.000990 5.00 0.000097 (-0.001847 0.009568 0.001548) 156: 3185.04 0.000071 0.36 0.000007 (-0.000390 0.001837 -0.001843) 157: 3190.23 0.000349 1.76 0.000034 (-0.000617 -0.005803 0.000295) 158: 3271.13 0.000241 1.22 0.000023 (-0.001769 0.003062 0.003240) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 8 The total number of vibrations considered is 151 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 273.48 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 46.75 E(vib) ... 0.53 freq. 57.03 E(vib) ... 0.51 freq. 73.77 E(vib) ... 0.49 freq. 125.81 E(vib) ... 0.43 freq. 131.27 E(vib) ... 0.42 freq. 170.69 E(vib) ... 0.38 freq. 208.80 E(vib) ... 0.34 freq. 222.03 E(vib) ... 0.33 freq. 232.06 E(vib) ... 0.32 freq. 236.05 E(vib) ... 0.32 freq. 244.64 E(vib) ... 0.31 freq. 255.06 E(vib) ... 0.30 freq. 259.38 E(vib) ... 0.30 freq. 273.91 E(vib) ... 0.28 freq. 276.51 E(vib) ... 0.28 freq. 301.01 E(vib) ... 0.26 freq. 312.39 E(vib) ... 0.25 freq. 318.06 E(vib) ... 0.25 freq. 339.26 E(vib) ... 0.23 freq. 353.98 E(vib) ... 0.22 freq. 376.29 E(vib) ... 0.21 freq. 385.53 E(vib) ... 0.20 freq. 400.26 E(vib) ... 0.19 freq. 412.02 E(vib) ... 0.19 freq. 434.54 E(vib) ... 0.17 freq. 461.93 E(vib) ... 0.16 freq. 466.51 E(vib) ... 0.16 freq. 481.36 E(vib) ... 0.15 freq. 502.46 E(vib) ... 0.14 freq. 523.03 E(vib) ... 0.13 freq. 529.93 E(vib) ... 0.13 freq. 573.53 E(vib) ... 0.11 freq. 580.11 E(vib) ... 0.11 freq. 635.11 E(vib) ... 0.09 freq. 646.64 E(vib) ... 0.09 freq. 684.42 E(vib) ... 0.07 freq. 740.76 E(vib) ... 0.06 freq. 747.50 E(vib) ... 0.06 freq. 756.19 E(vib) ... 0.06 freq. 819.72 E(vib) ... 0.05 freq. 829.03 E(vib) ... 0.04 freq. 833.95 E(vib) ... 0.04 freq. 867.82 E(vib) ... 0.04 freq. 897.98 E(vib) ... 0.03 freq. 905.20 E(vib) ... 0.03 freq. 919.47 E(vib) ... 0.03 freq. 929.06 E(vib) ... 0.03 freq. 945.32 E(vib) ... 0.03 freq. 951.01 E(vib) ... 0.03 freq. 953.84 E(vib) ... 0.03 freq. 975.64 E(vib) ... 0.03 freq. 977.35 E(vib) ... 0.03 freq. 982.76 E(vib) ... 0.02 freq. 988.31 E(vib) ... 0.02 freq. 998.80 E(vib) ... 0.02 freq. 1003.10 E(vib) ... 0.02 freq. 1022.43 E(vib) ... 0.02 freq. 1026.80 E(vib) ... 0.02 freq. 1032.64 E(vib) ... 0.02 freq. 1033.98 E(vib) ... 0.02 freq. 1048.56 E(vib) ... 0.02 freq. 1058.25 E(vib) ... 0.02 freq. 1074.27 E(vib) ... 0.02 freq. 1083.49 E(vib) ... 0.02 freq. 1092.72 E(vib) ... 0.02 freq. 1115.54 E(vib) ... 0.01 freq. 1136.32 E(vib) ... 0.01 freq. 1140.06 E(vib) ... 0.01 freq. 1151.68 E(vib) ... 0.01 freq. 1169.53 E(vib) ... 0.01 freq. 1182.11 E(vib) ... 0.01 freq. 1187.54 E(vib) ... 0.01 freq. 1194.30 E(vib) ... 0.01 freq. 1212.53 E(vib) ... 0.01 freq. 1223.43 E(vib) ... 0.01 freq. 1236.43 E(vib) ... 0.01 freq. 1241.47 E(vib) ... 0.01 freq. 1248.53 E(vib) ... 0.01 freq. 1253.36 E(vib) ... 0.01 freq. 1277.56 E(vib) ... 0.01 freq. 1282.45 E(vib) ... 0.01 freq. 1300.96 E(vib) ... 0.01 freq. 1302.15 E(vib) ... 0.01 freq. 1311.92 E(vib) ... 0.01 freq. 1318.17 E(vib) ... 0.01 freq. 1329.51 E(vib) ... 0.01 freq. 1355.85 E(vib) ... 0.01 freq. 1362.76 E(vib) ... 0.01 freq. 1367.79 E(vib) ... 0.01 freq. 1372.95 E(vib) ... 0.01 freq. 1376.93 E(vib) ... 0.01 freq. 1382.58 E(vib) ... 0.01 freq. 1385.28 E(vib) ... 0.00 freq. 1388.70 E(vib) ... 0.00 freq. 1394.72 E(vib) ... 0.00 freq. 1398.94 E(vib) ... 0.00 freq. 1405.06 E(vib) ... 0.00 freq. 1411.72 E(vib) ... 0.00 freq. 1415.92 E(vib) ... 0.00 freq. 1420.05 E(vib) ... 0.00 freq. 1429.19 E(vib) ... 0.00 freq. 1441.97 E(vib) ... 0.00 freq. 1448.69 E(vib) ... 0.00 freq. 1451.07 E(vib) ... 0.00 freq. 1454.95 E(vib) ... 0.00 freq. 1459.26 E(vib) ... 0.00 freq. 1464.89 E(vib) ... 0.00 freq. 1467.21 E(vib) ... 0.00 freq. 1470.74 E(vib) ... 0.00 freq. 1474.42 E(vib) ... 0.00 freq. 1477.18 E(vib) ... 0.00 freq. 1477.57 E(vib) ... 0.00 freq. 1479.71 E(vib) ... 0.00 freq. 1481.23 E(vib) ... 0.00 freq. 1487.67 E(vib) ... 0.00 freq. 1493.24 E(vib) ... 0.00 freq. 1514.95 E(vib) ... 0.00 freq. 1750.75 E(vib) ... 0.00 freq. 2342.34 E(vib) ... 0.00 freq. 3021.57 E(vib) ... 0.00 freq. 3052.08 E(vib) ... 0.00 freq. 3056.95 E(vib) ... 0.00 freq. 3057.64 E(vib) ... 0.00 freq. 3057.77 E(vib) ... 0.00 freq. 3060.45 E(vib) ... 0.00 freq. 3062.77 E(vib) ... 0.00 freq. 3063.18 E(vib) ... 0.00 freq. 3069.69 E(vib) ... 0.00 freq. 3073.46 E(vib) ... 0.00 freq. 3077.97 E(vib) ... 0.00 freq. 3085.27 E(vib) ... 0.00 freq. 3089.63 E(vib) ... 0.00 freq. 3108.23 E(vib) ... 0.00 freq. 3126.03 E(vib) ... 0.00 freq. 3133.61 E(vib) ... 0.00 freq. 3136.82 E(vib) ... 0.00 freq. 3140.76 E(vib) ... 0.00 freq. 3143.32 E(vib) ... 0.00 freq. 3148.83 E(vib) ... 0.00 freq. 3151.77 E(vib) ... 0.00 freq. 3153.30 E(vib) ... 0.00 freq. 3155.97 E(vib) ... 0.00 freq. 3161.65 E(vib) ... 0.00 freq. 3162.60 E(vib) ... 0.00 freq. 3165.82 E(vib) ... 0.00 freq. 3165.95 E(vib) ... 0.00 freq. 3172.14 E(vib) ... 0.00 freq. 3173.78 E(vib) ... 0.00 freq. 3185.04 E(vib) ... 0.00 freq. 3190.23 E(vib) ... 0.00 freq. 3271.13 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -780.77099120 Eh Zero point energy ... 0.48804118 Eh 306.25 kcal/mol Thermal vibrational correction ... 0.01640555 Eh 10.29 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -780.26371193 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01923809 Eh 12.07 kcal/mol Non-thermal (ZPE) correction 0.48804118 Eh 306.25 kcal/mol ----------------------------------------------------------------------- Total correction 0.50727928 Eh 318.32 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -780.26371193 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -780.26276772 Eh Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.026582 0.006408 0.005897 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.02710317 Eh 17.01 kcal/mol Rotational entropy ... 0.01603086 Eh 10.06 kcal/mol Translational entropy ... 0.02029611 Eh 12.74 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.06343014 Eh 39.80 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12: non-linear molecules ----------------------------------- | sn= 1 | S(rot)= 0.01603086 Eh 10.06 kcal/mol| | sn= 2 | S(rot)= 0.01537640 Eh 9.65 kcal/mol| | sn= 3 | S(rot)= 0.01499357 Eh 9.41 kcal/mol| | sn= 4 | S(rot)= 0.01472194 Eh 9.24 kcal/mol| | sn= 5 | S(rot)= 0.01451125 Eh 9.11 kcal/mol| | sn= 6 | S(rot)= 0.01433911 Eh 9.00 kcal/mol| | sn= 7 | S(rot)= 0.01419356 Eh 8.91 kcal/mol| | sn= 8 | S(rot)= 0.01406749 Eh 8.83 kcal/mol| | sn= 9 | S(rot)= 0.01395628 Eh 8.76 kcal/mol| | sn=10 | S(rot)= 0.01385680 Eh 8.70 kcal/mol| | sn=11 | S(rot)= 0.01376681 Eh 8.64 kcal/mol| | sn=12 | S(rot)= 0.01368465 Eh 8.59 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.01017253 Eh 6.38 kcal/mol| | Cinfv | S(rot)= 0.01082699 Eh 6.79 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -780.26276772 Eh Total entropy correction ... -0.06343014 Eh -39.80 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -780.32619786 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.44479335 Eh 279.11 kcal/mol Maximum memory used throughout the entire PROP-calculation: 363.7 MB Actual Hessian File stored as 5_tsopt.004.hess ------------------------------------------------------------------------------ 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.770991205 Eh Current gradient norm .... 0.006087140 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Evaluating recalculated hessian .... (read) (Reading Exact Hessian)... InHessName: 5_tsopt.hess The file <5_tsopt.hess> is opened as a .hess file done done Projecting the Hessian .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002153122 -0.001962965 0.001187415 0.002120627 0.002818493 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00215312 and components: 1. -0.00002289 2. 0.00193820 3. -0.00070379 4. 0.00078374 5. -0.00118491 6. -0.00229752 7. 0.02629441 8. -0.05077983 9. -0.02883294 10. -0.00034752 11. 0.00204115 12. 0.00093128 13. -0.00651754 14. -0.00560502 15. 0.02962342 16. 0.03152399 17. 0.02347250 18. 0.00178850 19. 0.00055593 20. 0.00272949 21. 0.00119200 22. -0.00104333 23. 0.00043957 24. 0.00003347 25. -0.00021040 26. -0.00027315 27. -0.00007924 28. 0.00007914 29. -0.00015677 30. 0.00060956 31. 0.00038297 32. -0.00117799 33. -0.00150316 34. 0.00043220 35. 0.00078654 36. 0.00453102 37. 0.00570695 38. 0.00007647 39. -0.00021899 40. 0.00078762 41. -0.00003468 42. 0.00005441 43. 0.00069246 44. 0.00062477 45. 0.00123307 46. 0.00053362 47. 0.00016584 48. -0.19568710 49. 0.46256965 50. -0.00296397 51. -0.00106317 52. 0.00091379 53. 0.00006108 54. -0.00227684 55. 0.00062682 56. -0.00022534 57. -0.00014601 58. 0.00070843 59. -0.00056716 60. 0.00406832 61. -0.00425668 62. 0.00036060 63. -0.00178345 64. 0.00159794 65. -0.00596098 66. 0.00414769 67. 0.00035758 68. 0.00158938 69. -0.00018805 70. -0.00020019 71. -0.00035934 72. -0.00121014 73. 0.00149807 74. 0.00041748 75. 0.00178937 76. -0.00026651 77. -0.00254414 78. 0.00055462 79. 0.00058965 80. 0.00005969 81. 0.00101216 82. -0.00211655 83. 0.00464543 84. -0.00045127 85. -0.00374974 86. 0.00083438 87. 0.01693830 88. -0.00761985 89. 0.01677476 90. -0.05489684 91. 0.02582097 92. -0.00183150 93. 0.01320311 94. -0.02365449 95. 0.00597220 96. 0.01286692 97. -0.00308007 98. -0.00491354 99. 0.01022753 100. -0.16716669 101. -0.05145229 102. 0.11332899 103. 0.00959084 104. -0.02167394 105. 0.01000166 106. 0.01613986 107. -0.01814819 108. -0.00827592 109. 0.00357426 110. -0.00701371 111. -0.00572071 112. 0.00536873 113. 0.00174707 114. -0.00090006 115. -0.00046419 116. 0.00016728 117. -0.00366634 118. -0.00132678 119. 0.00565050 120. 0.00082850 121. 0.00324168 122. -0.00456272 123. -0.00300038 124. 0.00197271 125. -0.01129725 126. 0.01831397 127. -0.00730332 128. 0.00236746 129. -0.00426991 130. 0.00035554 131. 0.00717057 132. -0.00296477 133. -0.00196151 134. 0.00162671 135. 0.00065821 136. 0.00056026 137. 0.00816963 138. -0.00274789 139. -0.00069330 140. -0.00578555 141. 0.00799833 142. -0.01011097 143. -0.05601177 144. 0.25595831 145. -0.00709047 146. -0.02483169 147. 0.00287878 148. -0.00500869 149. -0.01301073 150. 0.01528557 151. -0.00517902 152. 0.00629077 153. 0.00949785 154. -0.00503752 155. 0.00356269 156. -0.00538645 157. -0.00356083 158. 0.00037228 159. 0.00106534 160. 0.00563784 161. 0.00533688 162. -0.00254391 163. -0.00429918 164. -0.00444312 165. -0.00195313 166. -0.00279309 167. 0.00106496 168. -0.00058628 169. -0.00238968 170. 0.00605839 171. -0.08879162 172. 0.00125993 173. 0.00593174 174. -0.00025394 175. 0.00744561 176. 0.07100055 177. 0.07793011 178. 0.06729600 179. 0.07195406 180. 0.07697660 181. 0.00337806 182. 0.00242506 183. 0.00138499 184. -0.00232242 185. -0.00128236 186. 0.00233800 187. 0.01450226 188. 0.01091387 189. 0.01421718 190. 0.01187202 191. 0.01354411 192. 0.01325904 193. -0.00462374 194. -0.00324249 195. -0.00154142 196. -0.00293752 197. -0.00016017 198. 0.00014480 199. 0.04042988 200. -0.00909715 201. -0.01364380 202. -0.00846354 203. 0.04497653 204. 0.04561014 205. 0.04973663 206. 0.04988165 207. 0.04925544 208. 0.06425676 209. 0.03473531 210. 0.06440179 211. 0.03327468 212. 0.00990700 213. -0.04397409 214. -0.07591460 215. -0.09928227 216. 0.06521518 217. 0.05508261 218. -0.16628701 219. -0.05881269 220. 0.06077047 221. -0.16059915 222. -0.05312483 223. 0.01742580 224. 0.01692674 225. 0.01145027 226. 0.02152668 227. 0.02102763 228. 0.00734938 229. 0.02547016 230. 0.02163548 231. 0.02014737 232. 0.01874005 233. 0.02406283 234. 0.02022816 235. 0.04257642 236. 0.03936227 237. 0.04525586 238. 0.04494480 239. 0.04173066 240. 0.04762425 241. -0.00379588 242. -0.00235136 243. -0.00124696 244. -0.00800024 245. -0.00655572 246. -0.00545133 247. 0.00623186 248. 0.02320722 249. 0.02529191 250. 0.01440634 251. 0.03138170 252. 0.03346638 253. 0.04433801 254. 0.03715072 255. -0.18703951 256. -0.19422680 257. -0.20364580 258. -0.15901721 259. 0.01964510 260. -0.09092397 261. 0.02773171 262. 0.08369490 263. 0.26235720 264. 0.15178814 265. -0.23826382 266. -0.16689240 267. 0.06469173 268. -0.23297509 269. -0.16160367 270. 0.06998046 271. -0.02038184 272. -0.02748571 273. -0.02663806 274. -0.02048779 275. -0.02759166 276. -0.02674401 277. 0.00947785 278. 0.01998468 279. 0.01680385 280. 0.00106315 281. 0.01156998 282. 0.00838914 283. -0.03310773 284. 0.02882622 285. 0.02443092 286. -0.02478636 287. 0.03714759 288. 0.03275229 289. -0.01483135 290. -0.02248545 291. -0.01692172 292. -0.00654343 293. -0.00549768 294. 0.00071556 295. -0.00826834 296. -0.00722260 297. -0.01769848 298. -0.00100936 299. -0.01560811 300. -0.02326221 301. 0.00823483 302. -0.03129799 303. 0.05165204 304. 0.09998771 Lambda that maximizes along the TS mode: 0.00012737 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00026287 step = -0.05170009 In cycle 2: lambdaN = -0.00000740 step = -0.00025547 In cycle 3: lambdaN = -0.00000771 step = 0.00000030 In cycle 4: lambdaN = -0.00000771 step = 0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0518 fct2 99990.0520 fct3 0.0000 lambda1 -0.0520 lambda2 -99990.0520 Using lambda anyway Hessian diagonal increased by 0.0022 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue 0.00000984 and components: 1. -0.00002289 2. 0.00193820 3. -0.00070379 4. 0.00078374 5. -0.00118491 6. -0.00229752 7. 0.02629441 8. -0.05077983 9. -0.02883294 10. -0.00034752 11. 0.00204115 12. 0.00093128 13. -0.00651754 14. -0.00560502 15. 0.02962342 16. 0.03152399 17. 0.02347250 18. 0.00178850 19. 0.00055593 20. 0.00272949 21. 0.00119200 22. -0.00104333 23. 0.00043957 24. 0.00003347 25. -0.00021040 26. -0.00027315 27. -0.00007924 28. 0.00007914 29. -0.00015677 30. 0.00060956 31. 0.00038297 32. -0.00117799 33. -0.00150316 34. 0.00043220 35. 0.00078654 36. 0.00453102 37. 0.00570695 38. 0.00007647 39. -0.00021899 40. 0.00078762 41. -0.00003468 42. 0.00005441 43. 0.00069246 44. 0.00062477 45. 0.00123307 46. 0.00053362 47. 0.00016584 48. -0.19568710 49. 0.46256965 50. -0.00296397 51. -0.00106317 52. 0.00091379 53. 0.00006108 54. -0.00227684 55. 0.00062682 56. -0.00022534 57. -0.00014601 58. 0.00070843 59. -0.00056716 60. 0.00406832 61. -0.00425668 62. 0.00036060 63. -0.00178345 64. 0.00159794 65. -0.00596098 66. 0.00414769 67. 0.00035758 68. 0.00158938 69. -0.00018805 70. -0.00020019 71. -0.00035934 72. -0.00121014 73. 0.00149807 74. 0.00041748 75. 0.00178937 76. -0.00026651 77. -0.00254414 78. 0.00055462 79. 0.00058965 80. 0.00005969 81. 0.00101216 82. -0.00211655 83. 0.00464543 84. -0.00045127 85. -0.00374974 86. 0.00083438 87. 0.01693830 88. -0.00761985 89. 0.01677476 90. -0.05489684 91. 0.02582097 92. -0.00183150 93. 0.01320311 94. -0.02365449 95. 0.00597220 96. 0.01286692 97. -0.00308007 98. -0.00491354 99. 0.01022753 100. -0.16716669 101. -0.05145229 102. 0.11332899 103. 0.00959084 104. -0.02167394 105. 0.01000166 106. 0.01613986 107. -0.01814819 108. -0.00827592 109. 0.00357426 110. -0.00701371 111. -0.00572071 112. 0.00536873 113. 0.00174707 114. -0.00090006 115. -0.00046419 116. 0.00016728 117. -0.00366634 118. -0.00132678 119. 0.00565050 120. 0.00082850 121. 0.00324168 122. -0.00456272 123. -0.00300038 124. 0.00197271 125. -0.01129725 126. 0.01831397 127. -0.00730332 128. 0.00236746 129. -0.00426991 130. 0.00035554 131. 0.00717057 132. -0.00296477 133. -0.00196151 134. 0.00162671 135. 0.00065821 136. 0.00056026 137. 0.00816963 138. -0.00274789 139. -0.00069330 140. -0.00578555 141. 0.00799833 142. -0.01011097 143. -0.05601177 144. 0.25595831 145. -0.00709047 146. -0.02483169 147. 0.00287878 148. -0.00500869 149. -0.01301073 150. 0.01528557 151. -0.00517902 152. 0.00629077 153. 0.00949785 154. -0.00503752 155. 0.00356269 156. -0.00538645 157. -0.00356083 158. 0.00037228 159. 0.00106534 160. 0.00563784 161. 0.00533688 162. -0.00254391 163. -0.00429918 164. -0.00444312 165. -0.00195313 166. -0.00279309 167. 0.00106496 168. -0.00058628 169. -0.00238968 170. 0.00605839 171. -0.08879162 172. 0.00125993 173. 0.00593174 174. -0.00025394 175. 0.00744561 176. 0.07100055 177. 0.07793011 178. 0.06729600 179. 0.07195406 180. 0.07697660 181. 0.00337806 182. 0.00242506 183. 0.00138499 184. -0.00232242 185. -0.00128236 186. 0.00233800 187. 0.01450226 188. 0.01091387 189. 0.01421718 190. 0.01187202 191. 0.01354411 192. 0.01325904 193. -0.00462374 194. -0.00324249 195. -0.00154142 196. -0.00293752 197. -0.00016017 198. 0.00014480 199. 0.04042988 200. -0.00909715 201. -0.01364380 202. -0.00846354 203. 0.04497653 204. 0.04561014 205. 0.04973663 206. 0.04988165 207. 0.04925544 208. 0.06425676 209. 0.03473531 210. 0.06440179 211. 0.03327468 212. 0.00990700 213. -0.04397409 214. -0.07591460 215. -0.09928227 216. 0.06521518 217. 0.05508261 218. -0.16628701 219. -0.05881269 220. 0.06077047 221. -0.16059915 222. -0.05312483 223. 0.01742580 224. 0.01692674 225. 0.01145027 226. 0.02152668 227. 0.02102763 228. 0.00734938 229. 0.02547016 230. 0.02163548 231. 0.02014737 232. 0.01874005 233. 0.02406283 234. 0.02022816 235. 0.04257642 236. 0.03936227 237. 0.04525586 238. 0.04494480 239. 0.04173066 240. 0.04762425 241. -0.00379588 242. -0.00235136 243. -0.00124696 244. -0.00800024 245. -0.00655572 246. -0.00545133 247. 0.00623186 248. 0.02320722 249. 0.02529191 250. 0.01440634 251. 0.03138170 252. 0.03346638 253. 0.04433801 254. 0.03715072 255. -0.18703951 256. -0.19422680 257. -0.20364580 258. -0.15901721 259. 0.01964510 260. -0.09092397 261. 0.02773171 262. 0.08369490 263. 0.26235720 264. 0.15178814 265. -0.23826382 266. -0.16689240 267. 0.06469173 268. -0.23297509 269. -0.16160367 270. 0.06998046 271. -0.02038184 272. -0.02748571 273. -0.02663806 274. -0.02048779 275. -0.02759166 276. -0.02674401 277. 0.00947785 278. 0.01998468 279. 0.01680385 280. 0.00106315 281. 0.01156998 282. 0.00838914 283. -0.03310773 284. 0.02882622 285. 0.02443092 286. -0.02478636 287. 0.03714759 288. 0.03275229 289. -0.01483135 290. -0.02248545 291. -0.01692172 292. -0.00654343 293. -0.00549768 294. 0.00071556 295. -0.00826834 296. -0.00722260 297. -0.01769848 298. -0.00100936 299. -0.01560811 300. -0.02326221 301. 0.00823483 302. -0.03129799 303. 0.05165204 304. 0.09998771 Lambda that maximizes along the TS mode: 0.00054388 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00020573 step = 0.00020573 In cycle 2: lambdaN = -0.00060313 step = 0.00039741 In cycle 3: lambdaN = -0.00119197 step = 0.00058884 In cycle 4: lambdaN = -0.00158489 step = 0.00039292 In cycle 5: lambdaN = -0.00164290 step = 0.00005802 In cycle 6: lambdaN = -0.00164367 step = 0.00000077 In cycle 7: lambdaN = -0.00164367 step = 0.00000000 Lambda that minimizes along all other modes: -0.00164367 Calculated stepsize too large ( 1.2087 > 0.1000). Scaled with 0.0827. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0057353933 Transforming coordinates: Iter 0: RMS(Cart)= 0.0178469834 RMS(Int)= 0.0056847245 done Storing new coordinates .... done The predicted energy change is .... 0.092216355 Previously predicted energy change .... 0.009957490 Actually observed energy change .... 0.000138046 Ratio of predicted to observed change .... 0.013863578 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0001380464 0.0000050000 NO RMS gradient 0.0002443701 0.0001000000 NO MAX gradient 0.0016292923 0.0003000000 NO RMS step 0.0057353933 0.0020000000 NO MAX step 0.0248194178 0.0040000000 NO ........................................................ Max(Bonds) 0.0131 Max(Angles) 1.42 Max(Dihed) 1.42 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3313 0.000025 0.0000 1.3313 2. B(C 2,C 1) 1.5217 0.000083 -0.0003 1.5214 3. B(C 3,C 2) 1.5388 -0.000040 0.0001 1.5389 4. B(C 4,C 2) 1.5408 0.000055 -0.0002 1.5405 5. B(C 5,C 4) 1.5301 0.000102 -0.0001 1.5300 6. B(C 6,C 5) 1.5417 0.000204 -0.0001 1.5415 7. B(C 7,C 6) 1.5600 0.000246 0.0012 1.5612 8. B(C 8,C 6) 1.5118 -0.000694 -0.0026 1.5092 9. B(C 9,C 8) 1.4990 -0.001055 -0.0015 1.4975 10. B(C 10,C 9) 1.5204 -0.000198 -0.0000 1.5204 11. B(C 11,C 10) 1.5176 0.000485 0.0000 1.5176 12. B(C 12,C 11) 1.5384 -0.000529 0.0001 1.5385 13. B(C 13,C 12) 1.5401 -0.000218 -0.0003 1.5398 14. B(C 14,C 12) 1.5343 -0.000356 -0.0002 1.5341 15. B(C 15,C 8) 1.4268 -0.000180 0.0016 1.4284 16. B(C 15,C 12) 1.5504 0.000514 0.0017 1.5522 17. B(C 16,C 15) 1.5320 0.001296 0.0010 1.5331 18. B(C 17,C 16) 1.5230 -0.000492 0.0002 1.5232 19. B(C 18,C 17) 1.5219 0.000130 -0.0000 1.5219 20. B(C 18,C 6) 1.5491 0.000184 0.0002 1.5492 21. B(C 19,C 18) 1.5276 -0.000100 0.0001 1.5277 22. B(C 19,C 2) 1.5395 -0.000218 0.0001 1.5395 23. B(H 20,C 0) 1.0938 0.000061 -0.0001 1.0937 24. B(H 21,C 0) 1.0910 0.000002 -0.0000 1.0910 25. B(H 22,C 1) 1.0964 0.000050 0.0000 1.0964 26. B(H 23,C 3) 1.0996 -0.000010 0.0000 1.0996 27. B(H 24,C 3) 1.1007 0.000004 0.0000 1.1007 28. B(H 25,C 3) 1.0990 0.000003 0.0000 1.0990 29. B(H 26,C 4) 1.0998 0.000013 -0.0000 1.0998 30. B(H 27,C 4) 1.1017 -0.000008 0.0000 1.1018 31. B(H 28,C 5) 1.0995 -0.000003 0.0000 1.0995 32. B(H 29,C 5) 1.1033 -0.000037 -0.0001 1.1033 33. B(H 30,C 7) 1.0986 0.000007 -0.0001 1.0985 34. B(H 31,C 7) 1.0991 -0.000072 0.0000 1.0991 35. B(H 32,C 7) 1.0972 -0.000037 0.0001 1.0973 36. B(H 33,C 9) 1.1061 0.000203 0.0002 1.1063 37. B(H 34,C 9) 1.0989 0.000140 0.0003 1.0992 38. B(H 35,C 10) 1.1036 0.000031 -0.0000 1.1036 39. B(H 36,C 10) 1.0973 0.000005 -0.0000 1.0972 40. B(H 37,C 11) 1.1033 0.000042 0.0000 1.1033 41. B(H 38,C 11) 1.0992 0.000001 -0.0000 1.0992 42. B(H 39,C 13) 1.0971 -0.000020 0.0000 1.0971 43. B(H 40,C 13) 1.1011 0.000002 0.0000 1.1011 44. B(H 41,C 13) 1.0991 -0.000009 0.0000 1.0991 45. B(H 42,C 14) 1.0995 0.000081 0.0000 1.0995 46. B(H 43,C 14) 1.1009 0.000029 0.0000 1.1010 47. B(H 44,C 14) 1.0989 0.000049 0.0000 1.0989 48. B(H 45,C 15) 1.2208 -0.001054 -0.0102 1.2106 49. B(H 45,C 8) 1.4526 -0.001629 0.0131 1.4657 0.46 50. B(H 46,C 16) 1.1012 -0.000189 -0.0001 1.1010 51. B(H 47,C 16) 1.0948 -0.000153 -0.0000 1.0947 52. B(H 48,C 17) 1.1009 -0.000007 0.0000 1.1009 53. B(H 49,C 17) 1.0987 -0.000021 0.0000 1.0987 54. B(H 50,C 18) 1.1070 -0.000047 -0.0001 1.1069 55. B(H 51,C 19) 1.1032 -0.000033 0.0000 1.1033 56. B(H 52,C 19) 1.1022 -0.000009 -0.0000 1.1022 57. A(H 20,C 0,H 21) 116.69 0.000029 -0.00 116.69 58. A(C 1,C 0,H 21) 121.07 0.000025 -0.02 121.05 59. A(C 1,C 0,H 20) 122.24 -0.000054 0.02 122.26 60. A(C 2,C 1,H 22) 115.96 0.000086 -0.07 115.89 61. A(C 0,C 1,C 2) 125.37 -0.000147 0.08 125.45 62. A(C 0,C 1,H 22) 118.64 0.000062 -0.01 118.63 63. A(C 4,C 2,C 19) 108.52 0.000082 -0.00 108.52 64. A(C 3,C 2,C 4) 110.64 -0.000054 0.01 110.65 65. A(C 1,C 2,C 4) 110.49 -0.000004 0.07 110.56 66. A(C 1,C 2,C 3) 108.31 0.000074 -0.06 108.25 67. A(C 3,C 2,C 19) 110.64 -0.000039 0.01 110.65 68. A(C 1,C 2,C 19) 108.22 -0.000061 -0.03 108.18 69. A(H 24,C 3,H 25) 107.93 0.000027 0.02 107.96 70. A(H 23,C 3,H 25) 107.57 -0.000005 0.00 107.57 71. A(H 23,C 3,H 24) 107.81 0.000008 -0.02 107.79 72. A(C 2,C 3,H 23) 110.39 -0.000016 0.00 110.39 73. A(C 2,C 3,H 25) 110.00 -0.000025 -0.02 109.98 74. A(C 2,C 3,H 24) 112.96 0.000011 0.00 112.96 75. A(C 5,C 4,H 26) 108.47 0.000058 -0.04 108.43 76. A(C 2,C 4,H 27) 108.93 0.000059 -0.00 108.93 77. A(C 2,C 4,C 5) 113.65 -0.000076 -0.02 113.64 78. A(C 2,C 4,H 26) 109.81 -0.000022 0.03 109.85 79. A(C 5,C 4,H 27) 109.70 0.000024 0.02 109.72 80. A(H 26,C 4,H 27) 105.99 -0.000042 0.02 106.00 81. A(C 6,C 5,H 28) 110.35 -0.000021 0.00 110.35 82. A(C 4,C 5,C 6) 111.96 0.000032 0.01 111.97 83. A(C 4,C 5,H 28) 108.44 -0.000011 0.02 108.45 84. A(C 4,C 5,H 29) 109.86 -0.000044 -0.01 109.86 85. A(C 6,C 5,H 29) 109.09 0.000010 -0.03 109.07 86. A(H 28,C 5,H 29) 107.01 0.000034 0.00 107.01 87. A(C 5,C 6,C 18) 108.84 -0.000165 0.09 108.93 88. A(C 7,C 6,C 18) 112.18 0.000164 -0.04 112.14 89. A(C 8,C 6,C 18) 111.35 0.000166 0.07 111.43 90. A(C 7,C 6,C 8) 100.83 -0.000515 -0.27 100.57 91. A(C 5,C 6,C 8) 113.76 0.000312 0.12 113.88 92. A(C 5,C 6,C 7) 109.75 0.000037 -0.00 109.75 93. A(H 30,C 7,H 32) 107.72 0.000069 0.07 107.79 94. A(C 6,C 7,H 32) 109.43 -0.000253 -0.13 109.30 95. A(H 30,C 7,H 31) 108.32 -0.000036 0.03 108.35 96. A(C 6,C 7,H 31) 112.98 0.000085 0.07 113.05 97. A(C 6,C 7,H 30) 110.61 0.000078 -0.02 110.59 98. A(H 31,C 7,H 32) 107.61 0.000059 -0.02 107.59 99. A(C 6,C 8,C 15) 121.33 0.000020 0.05 121.38 100. A(C 15,C 8,H 45) 50.16 -0.000107 -0.98 49.19 101. A(C 9,C 8,H 45) 102.10 -0.000276 -0.21 101.88 102. A(C 6,C 8,H 45) 115.52 0.000081 0.60 116.12 103. A(C 6,C 8,C 9) 118.53 0.000097 0.06 118.58 104. A(C 9,C 8,C 15) 120.13 -0.000123 -0.12 120.02 105. A(C 8,C 9,C 10) 114.30 0.000307 0.06 114.36 106. A(C 10,C 9,H 34) 111.74 0.000196 0.09 111.82 107. A(H 33,C 9,H 34) 105.26 -0.000042 -0.10 105.16 108. A(C 8,C 9,H 34) 108.21 -0.000251 -0.02 108.19 109. A(C 10,C 9,H 33) 111.16 -0.000042 0.01 111.17 110. A(C 8,C 9,H 33) 105.60 -0.000222 -0.06 105.54 111. A(C 9,C 10,C 11) 109.29 -0.000113 -0.02 109.27 112. A(C 11,C 10,H 36) 111.38 0.000155 0.02 111.40 113. A(H 35,C 10,H 36) 106.15 -0.000124 0.02 106.17 114. A(C 9,C 10,H 36) 109.47 0.000029 -0.01 109.46 115. A(C 11,C 10,H 35) 110.90 0.000220 -0.01 110.89 116. A(C 9,C 10,H 35) 109.60 -0.000172 0.01 109.61 117. A(C 10,C 11,C 12) 112.80 0.000015 -0.02 112.78 118. A(H 37,C 11,H 38) 106.60 0.000053 -0.01 106.59 119. A(C 12,C 11,H 38) 108.42 0.000020 0.03 108.45 120. A(C 10,C 11,H 38) 111.36 -0.000068 0.00 111.36 121. A(C 12,C 11,H 37) 108.94 -0.000137 0.03 108.97 122. A(C 10,C 11,H 37) 108.50 0.000118 -0.02 108.48 123. A(C 11,C 12,C 14) 110.90 0.000099 -0.03 110.88 124. A(C 11,C 12,C 13) 107.23 -0.000012 0.01 107.24 125. A(C 14,C 12,C 15) 109.57 0.000061 -0.07 109.50 126. A(C 13,C 12,C 15) 108.41 0.000265 0.12 108.53 127. A(C 11,C 12,C 15) 111.27 -0.000281 -0.03 111.24 128. A(C 13,C 12,C 14) 109.38 -0.000129 0.00 109.39 129. A(H 39,C 13,H 41) 107.15 -0.000183 -0.02 107.13 130. A(H 40,C 13,H 41) 107.59 -0.000003 0.00 107.59 131. A(C 12,C 13,H 41) 108.18 0.000277 0.04 108.21 132. A(H 39,C 13,H 40) 108.97 0.000016 -0.01 108.95 133. A(C 12,C 13,H 40) 111.70 -0.000210 -0.00 111.69 134. A(C 12,C 13,H 39) 113.02 0.000100 -0.00 113.02 135. A(H 43,C 14,H 44) 107.78 -0.000046 0.00 107.78 136. A(H 42,C 14,H 44) 107.51 -0.000058 0.00 107.51 137. A(C 12,C 14,H 44) 109.57 0.000235 0.04 109.61 138. A(H 42,C 14,H 43) 108.31 0.000024 -0.01 108.29 139. A(C 12,C 14,H 43) 111.84 0.000006 0.00 111.84 140. A(C 12,C 14,H 42) 111.67 -0.000162 -0.03 111.64 141. A(C 16,C 15,H 45) 105.18 0.000322 0.03 105.22 142. A(C 12,C 15,C 16) 116.22 -0.000240 -0.06 116.16 143. A(C 12,C 15,H 45) 109.00 0.000397 -0.40 108.60 144. A(C 8,C 15,H 45) 66.01 -0.000507 1.42 67.44 0.26 145. A(C 8,C 15,C 16) 120.97 0.000066 -0.03 120.93 146. A(C 8,C 15,C 12) 121.77 0.000138 -0.14 121.64 147. A(H 46,C 16,H 47) 105.70 0.000167 0.00 105.70 148. A(C 15,C 16,C 17) 114.78 -0.000355 0.02 114.79 149. A(C 17,C 16,H 47) 110.73 -0.000273 -0.09 110.64 150. A(C 15,C 16,H 47) 108.31 0.000279 0.07 108.38 151. A(C 17,C 16,H 46) 109.42 -0.000257 -0.00 109.42 152. A(C 15,C 16,H 46) 107.46 0.000505 0.01 107.47 153. A(C 16,C 17,C 18) 110.46 -0.000001 0.09 110.55 154. A(C 18,C 17,H 49) 110.14 -0.000054 -0.03 110.11 155. A(C 16,C 17,H 49) 109.24 0.000028 0.01 109.25 156. A(C 18,C 17,H 48) 109.92 0.000048 -0.05 109.87 157. A(H 48,C 17,H 49) 106.25 0.000003 -0.02 106.23 158. A(C 16,C 17,H 48) 110.74 -0.000025 0.00 110.75 159. A(C 6,C 18,C 17) 110.80 0.000130 0.00 110.80 160. A(C 19,C 18,H 50) 107.34 0.000021 0.04 107.38 161. A(C 17,C 18,H 50) 107.64 0.000052 0.04 107.69 162. A(C 6,C 18,H 50) 106.05 -0.000078 -0.01 106.04 163. A(C 17,C 18,C 19) 112.46 -0.000228 -0.04 112.42 164. A(C 6,C 18,C 19) 112.18 0.000107 -0.03 112.15 165. A(H 51,C 19,H 52) 105.72 -0.000008 -0.01 105.72 166. A(C 18,C 19,H 52) 108.29 -0.000074 -0.02 108.27 167. A(C 2,C 19,H 52) 109.21 0.000011 0.00 109.21 168. A(C 18,C 19,H 51) 109.63 0.000026 -0.00 109.63 169. A(C 2,C 19,H 51) 109.27 -0.000001 -0.02 109.26 170. A(C 2,C 19,C 18) 114.36 0.000042 0.04 114.40 171. A(C 8,H 45,C 15) 63.82 0.000613 -0.55 63.27 172. D(H 22,C 1,C 0,H 20) -179.39 0.000057 -0.01 -179.40 173. D(C 2,C 1,C 0,H 21) 178.35 0.000020 -0.11 178.24 174. D(H 22,C 1,C 0,H 21) 0.39 0.000012 0.00 0.39 175. D(C 2,C 1,C 0,H 20) -1.42 0.000065 -0.13 -1.55 176. D(C 3,C 2,C 1,C 0) -75.25 0.000699 -1.31 -76.56 177. D(C 4,C 2,C 1,H 22) -135.90 0.000686 -1.41 -137.31 178. D(C 19,C 2,C 1,C 0) 164.77 0.000739 -1.27 163.49 179. D(C 4,C 2,C 1,C 0) 46.08 0.000678 -1.29 44.79 180. D(C 3,C 2,C 1,H 22) 102.76 0.000707 -1.42 101.34 181. D(H 24,C 3,C 2,C 19) -59.33 -0.000055 0.06 -59.26 182. D(H 24,C 3,C 2,C 4) 60.98 -0.000013 0.07 61.05 183. D(H 23,C 3,C 2,C 4) -178.24 -0.000006 0.06 -178.19 184. D(H 23,C 3,C 2,C 1) -57.00 0.000003 0.11 -56.89 185. D(H 24,C 3,C 2,C 1) -177.78 -0.000003 0.13 -177.65 186. D(H 23,C 3,C 2,C 19) 61.45 -0.000049 0.05 61.50 187. D(H 26,C 4,C 2,C 19) 174.46 0.000001 0.01 174.47 188. D(C 5,C 4,C 2,C 1) 171.26 -0.000033 0.05 171.31 189. D(H 26,C 4,C 2,C 3) 52.90 0.000029 -0.01 52.89 190. D(H 26,C 4,C 2,C 1) -67.04 -0.000026 0.01 -67.03 191. D(C 5,C 4,C 2,C 19) 52.76 -0.000006 0.05 52.82 192. D(C 5,C 4,C 2,C 3) -68.80 0.000022 0.03 -68.77 193. D(H 28,C 5,C 4,H 27) -56.76 0.000004 -0.00 -56.77 194. D(H 28,C 5,C 4,H 26) 58.58 -0.000001 0.00 58.58 195. D(C 6,C 5,C 4,H 27) 65.22 -0.000010 0.02 65.24 196. D(H 28,C 5,C 4,C 2) -178.98 -0.000037 -0.00 -178.98 197. D(C 6,C 5,C 4,H 26) -179.44 -0.000014 0.02 -179.41 198. D(C 6,C 5,C 4,C 2) -56.99 -0.000051 0.02 -56.97 199. D(C 8,C 6,C 5,C 4) -179.79 0.000313 0.17 -179.62 200. D(C 7,C 6,C 5,H 29) 170.49 -0.000093 -0.08 170.41 201. D(C 7,C 6,C 5,C 4) -67.69 -0.000121 -0.09 -67.78 202. D(C 7,C 6,C 5,H 28) 53.19 -0.000128 -0.06 53.13 203. D(C 8,C 6,C 5,H 29) 58.39 0.000341 0.18 58.57 204. D(C 8,C 6,C 5,H 28) -58.91 0.000306 0.20 -58.71 205. D(H 31,C 7,C 6,C 8) -42.91 0.000163 0.15 -42.76 206. D(H 31,C 7,C 6,C 5) -163.21 0.000061 0.15 -163.06 207. D(H 30,C 7,C 6,C 18) -162.72 0.000206 0.14 -162.58 208. D(H 30,C 7,C 6,C 8) 78.70 0.000233 0.23 78.93 209. D(H 31,C 7,C 6,C 18) 75.66 0.000136 0.07 75.73 210. D(H 30,C 7,C 6,C 5) -41.60 0.000131 0.23 -41.37 211. D(C 15,C 8,C 6,C 7) 95.11 0.000299 0.13 95.24 212. D(C 15,C 8,C 6,C 5) -147.49 0.000175 0.02 -147.47 213. D(C 9,C 8,C 6,C 18) 154.81 -0.000004 -0.30 154.51 214. D(C 9,C 8,C 6,C 7) -86.01 -0.000027 -0.47 -86.48 215. D(C 9,C 8,C 6,C 5) 31.38 -0.000152 -0.57 30.81 216. D(C 15,C 8,C 6,C 18) -24.07 0.000322 0.29 -23.78 217. D(H 33,C 9,C 8,H 45) -165.38 -0.000025 0.40 -164.97 218. D(H 33,C 9,C 8,C 15) -114.66 -0.000285 -0.84 -115.50 219. D(H 33,C 9,C 8,C 6) 66.45 0.000036 -0.26 66.20 220. D(C 10,C 9,C 8,H 45) -42.88 -0.000046 0.42 -42.46 221. D(C 10,C 9,C 8,C 15) 7.84 -0.000306 -0.83 7.01 222. D(C 10,C 9,C 8,C 6) -171.05 0.000015 -0.24 -171.29 223. D(H 35,C 10,C 9,H 33) -166.22 0.000120 0.05 -166.16 224. D(H 35,C 10,C 9,C 8) 74.37 0.000225 0.08 74.45 225. D(C 11,C 10,C 9,H 34) -170.67 0.000075 0.02 -170.66 226. D(C 11,C 10,C 9,H 33) 72.06 0.000028 0.08 72.14 227. D(C 11,C 10,C 9,C 8) -47.36 0.000133 0.11 -47.25 228. D(H 35,C 10,C 9,H 34) -48.95 0.000167 -0.01 -48.95 229. D(H 37,C 11,C 10,H 35) -177.57 0.000210 0.11 -177.46 230. D(H 37,C 11,C 10,C 9) -56.63 0.000062 0.10 -56.54 231. D(H 37,C 11,C 10,H 36) 64.44 0.000124 0.08 64.53 232. D(C 12,C 11,C 10,H 36) -174.76 0.000042 0.09 -174.67 233. D(C 12,C 11,C 10,H 35) -56.78 0.000128 0.12 -56.66 234. D(C 12,C 11,C 10,C 9) 64.16 -0.000020 0.10 64.26 235. D(C 14,C 12,C 11,H 38) -40.37 0.000120 0.19 -40.18 236. D(C 14,C 12,C 11,H 37) -156.01 0.000120 0.18 -155.83 237. D(C 14,C 12,C 11,C 10) 83.44 0.000057 0.20 83.64 238. D(C 13,C 12,C 11,H 38) 78.99 0.000013 0.19 79.18 239. D(C 13,C 12,C 11,H 37) -36.65 0.000013 0.18 -36.47 240. D(C 13,C 12,C 11,C 10) -157.20 -0.000050 0.20 -157.00 241. D(H 40,C 13,C 12,C 15) -48.42 0.000082 0.00 -48.42 242. D(H 40,C 13,C 12,C 14) -167.84 -0.000074 0.01 -167.83 243. D(H 40,C 13,C 12,C 11) 71.82 -0.000112 0.04 71.85 244. D(H 39,C 13,C 12,C 15) 74.89 0.000018 -0.02 74.87 245. D(H 39,C 13,C 12,C 14) -44.54 -0.000138 -0.01 -44.55 246. D(H 39,C 13,C 12,C 11) -164.88 -0.000177 0.01 -164.86 247. D(H 43,C 14,C 12,C 15) 67.60 -0.000148 -0.01 67.59 248. D(H 43,C 14,C 12,C 13) -173.70 0.000134 0.10 -173.59 249. D(H 43,C 14,C 12,C 11) -55.63 0.000099 0.11 -55.53 250. D(H 42,C 14,C 12,C 15) -53.96 -0.000067 0.03 -53.93 251. D(H 42,C 14,C 12,C 13) 64.75 0.000215 0.14 64.89 252. D(H 42,C 14,C 12,C 11) -177.19 0.000180 0.14 -177.05 253. D(C 16,C 15,C 12,C 14) 66.56 -0.000081 0.36 66.91 254. D(C 16,C 15,C 12,C 13) -52.75 -0.000118 0.32 -52.43 255. D(C 8,C 15,C 12,C 14) -125.01 -0.000273 -0.93 -125.94 256. D(C 8,C 15,C 12,C 13) 115.68 -0.000310 -0.96 114.72 257. D(C 8,C 15,C 12,C 11) -2.00 -0.000296 -1.04 -3.04 258. D(C 16,C 15,C 8,H 45) -93.86 -0.000081 -0.93 -94.79 259. D(C 16,C 15,C 8,C 9) -174.15 0.000294 -0.01 -174.15 260. D(C 16,C 15,C 8,C 6) 4.71 -0.000036 -0.61 4.10 261. D(C 16,C 15,C 12,C 11) -170.43 -0.000104 0.25 -170.18 262. D(C 12,C 15,C 8,H 45) 98.25 0.000154 0.42 98.67 263. D(C 12,C 15,C 8,C 9) 17.96 0.000529 1.34 19.31 0.26 264. D(C 12,C 15,C 8,C 6) -163.18 0.000199 0.74 -162.44 265. D(H 46,C 16,C 15,H 45) 37.52 -0.000068 -1.15 36.38 266. D(H 46,C 16,C 15,C 12) -83.12 -0.000661 -0.62 -83.74 267. D(H 46,C 16,C 15,C 8) 108.35 -0.000480 0.66 109.01 268. D(C 17,C 16,C 15,H 45) -84.42 0.000122 -1.16 -85.58 269. D(C 17,C 16,C 15,C 12) 154.93 -0.000471 -0.64 154.30 270. D(C 17,C 16,C 15,C 8) -13.60 -0.000291 0.65 -12.95 271. D(H 48,C 17,C 16,H 47) 42.99 0.000098 -0.34 42.65 272. D(H 48,C 17,C 16,H 46) 159.11 -0.000010 -0.39 158.72 273. D(H 48,C 17,C 16,C 15) -80.01 0.000210 -0.38 -80.38 274. D(C 18,C 17,C 16,H 47) 165.01 0.000141 -0.35 164.66 275. D(C 18,C 17,C 16,H 46) -78.87 0.000034 -0.40 -79.27 276. D(C 18,C 17,C 16,C 15) 42.01 0.000253 -0.38 41.63 277. D(C 19,C 18,C 17,H 49) 50.12 -0.000179 0.13 50.25 278. D(C 19,C 18,C 17,H 48) -66.62 -0.000179 0.21 -66.41 279. D(C 19,C 18,C 17,C 16) 170.88 -0.000180 0.19 171.06 280. D(C 6,C 18,C 17,H 49) 176.56 -0.000111 0.07 176.62 281. D(C 6,C 18,C 17,H 48) 59.82 -0.000112 0.14 59.96 282. D(C 6,C 18,C 17,C 16) -62.68 -0.000112 0.12 -62.57 283. D(C 19,C 18,C 6,C 8) 179.45 -0.000344 -0.12 179.32 284. D(C 19,C 18,C 6,C 7) 67.28 0.000094 0.18 67.46 285. D(C 19,C 18,C 6,C 5) -54.36 0.000055 0.15 -54.21 286. D(C 17,C 18,C 6,C 8) 52.86 -0.000225 -0.05 52.81 287. D(C 17,C 18,C 6,C 7) -59.31 0.000212 0.26 -59.05 288. D(C 17,C 18,C 6,C 5) 179.05 0.000173 0.22 179.27 289. D(C 2,C 19,C 18,H 50) -61.15 -0.000002 -0.09 -61.24 290. D(C 2,C 19,C 18,C 17) -179.35 0.000052 -0.15 -179.50 291. D(C 2,C 19,C 18,C 6) 54.96 -0.000025 -0.10 54.86 292. D(H 51,C 19,C 2,C 4) 71.34 0.000100 -0.03 71.31 293. D(H 51,C 19,C 2,C 3) -167.09 0.000062 -0.02 -167.11 294. D(H 51,C 19,C 2,C 1) -48.59 0.000092 -0.10 -48.69 295. D(C 18,C 19,C 2,C 4) -51.96 0.000036 -0.05 -52.01 296. D(C 18,C 19,C 2,C 3) 69.61 -0.000002 -0.03 69.58 297. D(H 51,C 19,C 18,C 6) -68.15 -0.000075 -0.10 -68.25 298. D(C 18,C 19,C 2,C 1) -171.89 0.000028 -0.11 -172.00 299. D(H 51,C 19,C 18,H 50) 175.74 -0.000052 -0.09 175.65 300. D(H 51,C 19,C 18,C 17) 57.54 0.000003 -0.15 57.39 301. D(C 8,H 45,C 15,C 16) 117.57 -0.000081 0.06 117.63 302. D(C 8,H 45,C 15,C 12) -117.15 0.000056 -0.22 -117.37 303. D(C 15,H 45,C 8,C 9) 119.33 0.000093 0.24 119.57 304. D(C 15,H 45,C 8,C 6) -110.62 0.000052 0.56 -110.06 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 0.733 %) Internal coordinates : 0.000 s ( 0.015 %) B/P matrices and projection : 0.012 s ( 3.912 %) Hessian update/contruction : 0.274 s (90.087 %) Making the step : 0.012 s ( 3.990 %) Converting the step to Cartesian: 0.001 s ( 0.268 %) Storing new data : 0.000 s ( 0.018 %) Checking convergence : 0.000 s ( 0.015 %) Final printing : 0.003 s ( 0.962 %) Total time : 0.304 s Time for energy+gradient : 71.590 s Time for complete geometry iter : 1087.036 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 17 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.638459 -0.195910 -1.344772 C 4.505942 -0.895226 -1.371947 C 3.302520 -0.661149 -0.471052 C 3.622012 -1.238005 0.919403 C 2.982862 0.842760 -0.375000 C 1.664268 1.145149 0.339788 C 0.469248 0.439705 -0.331491 C 0.215552 1.059040 -1.741911 C -0.856537 0.716296 0.334683 C -1.057354 2.038600 1.008404 C -2.337336 2.139659 1.822446 C -3.497622 1.614389 0.997326 C -3.365616 0.117025 0.670370 C -4.213659 -0.152352 -0.586345 C -3.885241 -0.743356 1.829324 C -1.892650 -0.263424 0.362189 C -1.663547 -1.670109 -0.202918 C -0.404323 -1.822193 -1.046119 C 0.759480 -1.080141 -0.404991 C 2.090800 -1.379879 -1.091722 H 5.787840 0.647092 -0.664183 H 6.469383 -0.444463 -2.006714 H 4.424007 -1.735472 -2.071461 H 3.880954 -2.303853 0.841744 H 2.782620 -1.146430 1.625500 H 4.487380 -0.717052 1.352380 H 3.793277 1.363590 0.155500 H 2.961447 1.269181 -1.390669 H 1.512434 2.234081 0.343872 H 1.726901 0.823985 1.393446 H 0.320070 2.152088 -1.708404 H -0.778347 0.818663 -2.144956 H 0.961764 0.672349 -2.447372 H -1.039547 2.790506 0.197056 H -0.167701 2.251843 1.617658 H -2.227505 1.564868 2.758076 H -2.498821 3.182787 2.122040 H -3.542741 2.184733 0.053967 H -4.457536 1.775760 1.507884 H -4.404744 -1.219519 -0.754241 H -3.750053 0.274381 -1.489322 H -5.190087 0.334199 -0.452683 H -3.748810 -1.816155 1.630771 H -3.381283 -0.500582 2.777582 H -4.961114 -0.566623 1.966242 H -1.258944 -0.223737 1.390562 H -1.619308 -2.366019 0.649172 H -2.549668 -1.959853 -0.776751 H -0.571114 -1.446673 -2.067474 H -0.162424 -2.889159 -1.147212 H 0.842767 -1.426535 0.642993 H 2.022596 -1.120174 -2.161822 H 2.259047 -2.468688 -1.058847 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.655143 -0.370217 -2.541250 1 C 6.0000 0 12.011 8.514995 -1.691732 -2.592605 2 C 6.0000 0 12.011 6.240859 -1.249391 -0.890160 3 C 6.0000 0 12.011 6.844610 -2.339491 1.737419 4 C 6.0000 0 12.011 5.636793 1.592586 -0.708647 5 C 6.0000 0 12.011 3.145012 2.164018 0.642105 6 C 6.0000 0 12.011 0.886749 0.830922 -0.626427 7 C 6.0000 0 12.011 0.407334 2.001296 -3.291735 8 C 6.0000 0 12.011 -1.618621 1.353603 0.632460 9 C 6.0000 0 12.011 -1.998109 3.852396 1.905608 10 C 6.0000 0 12.011 -4.416925 4.043370 3.443923 11 C 6.0000 0 12.011 -6.609548 3.050753 1.884673 12 C 6.0000 0 12.011 -6.360093 0.221145 1.266815 13 C 6.0000 0 12.011 -7.962661 -0.287904 -1.108031 14 C 6.0000 0 12.011 -7.342041 -1.404739 3.456922 15 C 6.0000 0 12.011 -3.576589 -0.497800 0.684438 16 C 6.0000 0 12.011 -3.143649 -3.156048 -0.383459 17 C 6.0000 0 12.011 -0.764060 -3.443446 -1.976878 18 C 6.0000 0 12.011 1.435209 -2.041170 -0.765323 19 C 6.0000 0 12.011 3.951040 -2.607593 -2.063056 20 H 1.0000 0 1.008 10.937433 1.222827 -1.255125 21 H 1.0000 0 1.008 12.225361 -0.839912 -3.792139 22 H 1.0000 0 1.008 8.360162 -3.279566 -3.914494 23 H 1.0000 0 1.008 7.333940 -4.353651 1.590665 24 H 1.0000 0 1.008 5.258390 -2.166438 3.071750 25 H 1.0000 0 1.008 8.479919 -1.355032 2.555628 26 H 1.0000 0 1.008 7.168255 2.576812 0.293853 27 H 1.0000 0 1.008 5.596323 2.398405 -2.627984 28 H 1.0000 0 1.008 2.858086 4.221801 0.649824 29 H 1.0000 0 1.008 3.263370 1.557105 2.633231 30 H 1.0000 0 1.008 0.604845 4.066857 -3.228416 31 H 1.0000 0 1.008 -1.470862 1.547049 -4.053379 32 H 1.0000 0 1.008 1.817470 1.270555 -4.624863 33 H 1.0000 0 1.008 -1.964459 5.273292 0.372382 34 H 1.0000 0 1.008 -0.316908 4.255367 3.056931 35 H 1.0000 0 1.008 -4.209375 2.957172 5.212009 36 H 1.0000 0 1.008 -4.722087 6.014597 4.010075 37 H 1.0000 0 1.008 -6.694810 4.128547 0.101982 38 H 1.0000 0 1.008 -8.423522 3.355700 2.849488 39 H 1.0000 0 1.008 -8.323760 -2.304556 -1.425309 40 H 1.0000 0 1.008 -7.086573 0.518504 -2.814410 41 H 1.0000 0 1.008 -9.807844 0.631545 -0.855447 42 H 1.0000 0 1.008 -7.084224 -3.432035 3.081711 43 H 1.0000 0 1.008 -6.389698 -0.945962 5.248869 44 H 1.0000 0 1.008 -9.375147 -1.070763 3.715659 45 H 1.0000 0 1.008 -2.379059 -0.422801 2.627781 46 H 1.0000 0 1.008 -3.060048 -4.471128 1.226758 47 H 1.0000 0 1.008 -4.818174 -3.703585 -1.467846 48 H 1.0000 0 1.008 -1.079249 -2.733816 -3.906960 49 H 1.0000 0 1.008 -0.306936 -5.459720 -2.167916 50 H 1.0000 0 1.008 1.592599 -2.695760 1.215082 51 H 1.0000 0 1.008 3.822152 -2.116822 -4.085252 52 H 1.0000 0 1.008 4.268981 -4.665144 -2.000930 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331306055504 0.00000000 0.00000000 C 2 1 0 1.521389662816 125.44938553 0.00000000 C 3 2 1 1.538896590676 108.24855793 283.43603426 C 3 2 1 1.540503612229 110.56430978 44.79113186 C 5 3 2 1.530048915336 113.63397179 171.31286137 C 6 5 3 1.541538496409 111.97509795 303.02852656 C 7 6 5 1.561161169637 109.74549901 292.21721752 C 7 6 5 1.509303210031 113.88413079 180.38120038 C 9 7 6 1.497570127477 118.56567782 30.82438701 C 10 9 7 1.520273378865 114.36095793 188.70576973 C 11 10 9 1.517562142498 109.24340091 312.73470022 C 12 11 10 1.538319069724 112.75956960 64.24786057 C 13 12 11 1.539828243280 107.24664922 202.99802973 C 13 12 11 1.534092340592 110.87162393 83.63703165 C 9 7 6 1.426231568995 121.38347404 212.51007733 C 16 9 7 1.533164755159 120.97037649 4.15282640 C 17 16 9 1.523077126041 114.78515052 346.97657019 C 18 17 16 1.521881985283 110.50722408 41.66694154 C 19 18 17 1.527696082514 112.41901708 171.06716005 H 1 2 3 1.093694824964 122.26079851 358.44837162 H 1 2 3 1.091045313375 121.05200857 178.23963231 H 2 1 3 1.096377987311 118.63098548 182.14889010 H 4 3 2 1.099596775702 110.39087004 303.11493377 H 4 3 2 1.100698735337 112.96134983 182.35150179 H 4 3 2 1.098964603685 109.98473454 61.66209136 H 5 3 2 1.099757235122 109.84667508 292.96707346 H 5 3 2 1.101761311364 108.92898121 48.66749763 H 6 5 3 1.099473863915 108.45055052 181.02312173 H 6 5 3 1.103297325846 109.85825709 64.37870829 H 8 7 6 1.098544610029 110.59210487 318.62918569 H 8 7 6 1.099118222673 113.04643789 196.93906103 H 8 7 6 1.097286313353 109.30034870 77.14622704 H 10 9 7 1.106329748187 105.54621394 66.20122605 H 10 9 7 1.099156529336 108.18751621 314.03885018 H 11 10 9 1.103563448834 109.60652217 74.43732753 H 11 10 9 1.097246954115 109.46972540 190.49616407 H 12 11 10 1.103292832141 108.49574257 303.45512658 H 12 11 10 1.099156008576 111.36722315 186.44110162 H 14 13 12 1.097063007963 113.01690937 195.13774568 H 14 13 12 1.101089768630 111.69175345 71.85277895 H 14 13 12 1.099095204331 108.21468438 313.60383926 H 15 13 12 1.099515494142 111.63916334 182.95645029 H 15 13 12 1.100956754869 111.83696602 304.47454792 H 15 13 12 1.098856094689 109.60676769 63.94581212 H 16 9 7 1.208597831149 67.22847011 98.95781585 H 17 16 9 1.101047478240 107.49724461 108.92223816 H 17 16 9 1.094735234696 108.36600166 222.74697587 H 18 17 16 1.100908979607 110.75022060 279.64015261 H 18 17 16 1.098704541393 109.26481347 162.97725353 H 19 18 17 1.106886657444 107.68642880 52.99222394 H 20 19 18 1.103273455190 109.63005922 57.39041801 H 20 19 18 1.102222243741 108.26601934 302.51809697 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515803845333 0.00000000 0.00000000 C 2 1 0 2.875009805700 125.44938553 0.00000000 C 3 2 1 2.908093104802 108.24855793 283.43603426 C 3 2 1 2.911129935429 110.56430978 44.79113186 C 5 3 2 2.891373421488 113.63397179 171.31286137 C 6 5 3 2.913085583111 111.97509795 303.02852656 C 7 6 5 2.950167061527 109.74549901 292.21721752 C 7 6 5 2.852169720006 113.88413079 180.38120038 C 9 7 6 2.829997407274 118.56567782 30.82438701 C 10 9 7 2.872900334746 114.36095793 188.70576973 C 11 10 9 2.867776840529 109.24340091 312.73470022 C 12 11 10 2.907001748368 112.75956960 64.24786057 C 13 12 11 2.909853673075 107.24664922 202.99802973 C 13 12 11 2.899014387865 110.87162393 83.63703165 C 9 7 6 2.695187068954 121.38347404 212.51007733 C 16 9 7 2.897261505432 120.97037649 4.15282640 C 17 16 9 2.878198649058 114.78515052 346.97657019 C 18 17 16 2.875940160334 110.50722408 41.66694154 C 19 18 17 2.886927211816 112.41901708 171.06716005 H 1 2 3 2.066783693270 122.26079851 358.44837162 H 1 2 3 2.061776841977 121.05200857 178.23963231 H 2 1 3 2.071854135277 118.63098548 182.14889010 H 4 3 2 2.077936763820 110.39087004 303.11493377 H 4 3 2 2.080019165740 112.96134983 182.35150179 H 4 3 2 2.076742131838 109.98473454 61.66209136 H 5 3 2 2.078239988179 109.84667508 292.96707346 H 5 3 2 2.082027143428 108.92898121 48.66749763 H 6 5 3 2.077704494204 108.45055052 181.02312173 H 6 5 3 2.084929790137 109.85825709 64.37870829 H 8 7 6 2.075948458849 110.59210487 318.62918569 H 8 7 6 2.077032429655 113.04643789 196.93906103 H 8 7 6 2.073570622737 109.30034870 77.14622704 H 10 9 7 2.090660237883 105.54621394 66.20122605 H 10 9 7 2.077104818756 108.18751621 314.03885018 H 11 10 9 2.085432689702 109.60652217 74.43732753 H 11 10 9 2.073496244556 109.46972540 190.49616407 H 12 11 10 2.084921298264 108.49574257 303.45512658 H 12 11 10 2.077103834663 111.36722315 186.44110162 H 14 13 12 2.073148636706 113.01690937 195.13774568 H 14 13 12 2.080758111573 111.69175345 71.85277895 H 14 13 12 2.076988931293 108.21468438 313.60383926 H 15 13 12 2.077783163932 111.63916334 182.95645029 H 15 13 12 2.080506751993 111.83696602 304.47454792 H 15 13 12 2.076537079553 109.60676769 63.94581212 H 16 9 7 2.283918906924 67.22847011 98.95781585 H 17 16 9 2.080678194319 107.49724461 108.92223816 H 17 16 9 2.068749782729 108.36600166 222.74697587 H 18 17 16 2.080416469831 110.75022060 279.64015261 H 18 17 16 2.076250685328 109.26481347 162.97725353 H 19 18 17 2.091712643861 107.68642880 52.99222394 H 20 19 18 2.084884681135 109.63005922 57.39041801 H 20 19 18 2.082898179387 108.26601934 302.51809697 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19157 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43540 la=0 lb=0: 6651 shell pairs la=1 lb=0: 7328 shell pairs la=1 lb=1: 2039 shell pairs la=2 lb=0: 1945 shell pairs la=2 lb=1: 1050 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.424813036539 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.792e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554516 Total number of batches ... 8687 Average number of points per batch ... 63 Average number of grid points per atom ... 10463 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57791 Total number of batches ... 482 Average number of points per batch ... 119 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124926 Total number of batches ... 1005 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243073 Total number of batches ... 1929 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7704083510898272 0.00e+00 4.44e-05 2.11e-03 7.25e-03 0.700 5.5 2 -780.7705574204178447 -1.49e-04 3.98e-05 1.70e-03 6.01e-03 0.700 2.1 ***Turning on AO-DIIS*** 3 -780.7706830254869601 -1.26e-04 3.57e-05 1.65e-03 4.80e-03 0.700 2.0 4 -780.7707824347439782 -9.94e-05 9.50e-05 4.54e-03 3.63e-03 0.000 2.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7710674532977464 -2.85e-04 1.06e-05 4.24e-04 4.38e-04 2.2 *** Restarting incremental Fock matrix formation *** 6 -780.7710705337235595 -3.08e-06 7.06e-06 2.52e-04 8.53e-05 5.5 7 -780.7710713213941744 -7.88e-07 4.30e-06 1.72e-04 2.73e-05 2.9 8 -780.7710714276399813 -1.06e-07 1.36e-06 7.73e-05 1.06e-05 2.8 9 -780.7710714433897010 -1.57e-08 5.44e-07 2.55e-05 3.12e-06 2.4 10 -780.7710714427030325 6.87e-10 1.64e-07 5.75e-06 1.53e-06 2.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.660 sec) Old exchange energy : -62.124384456 Eh New exchange energy : -62.124355538 Eh Exchange energy change after final integration : 0.000028918 Eh Total energy after final integration : -780.771042525 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77104252458173 Eh -21245.86019 eV Components: Nuclear Repulsion : 1735.42481303653904 Eh 47223.30995 eV Electronic Energy : -2516.19588447924207 Eh -68469.17092 eV One Electron Energy: -4479.88506118338319 Eh -121903.86999 eV Two Electron Energy: 1963.68917670414112 Eh 53434.69907 eV Virial components: Potential Energy : -1551.97301506072245 Eh -42231.33274 eV Kinetic Energy : 771.20197253614072 Eh 20985.47255 eV Virial Ratio : 2.01240799470076 DFT components: N(Alpha) : 76.000005650567 electrons N(Beta) : 76.000005650567 electrons N(Total) : 152.000011301135 electrons E(XC) : -58.013968641913 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.8667e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.7463e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6444e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 4.3811e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.5306e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.3768e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 38 sec Finished LeanSCF after 39.6 sec Maximum memory used throughout the entire LEANSCF-calculation: 101.4 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1579, 0.0008, -0.0520) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.771042524582 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.2 sec) XC gradient ... done ( 5.1 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000387354 -0.000657512 0.000661610 2 C : -0.000233731 0.000419464 -0.000569395 3 C : 0.000083518 -0.000526821 0.000451885 4 C : 0.000166734 0.000437274 0.000131650 5 C : -0.000295289 0.000060787 -0.000464729 6 C : 0.000059563 0.000172003 0.000035388 7 C : -0.000166623 -0.000562710 0.001372676 8 C : -0.000756416 0.000226075 -0.000176015 9 C : -0.001338556 -0.000656214 -0.000410842 10 C : -0.000372656 -0.001591452 0.000787409 11 C : -0.000058352 0.000197360 -0.000219628 12 C : 0.000040980 -0.000507546 -0.000357568 13 C : -0.000658027 -0.000009116 -0.000961825 14 C : -0.000187208 0.000270849 0.000497629 15 C : -0.000282171 0.000347413 -0.000475897 16 C : 0.002903300 0.001828356 0.003994743 17 C : -0.000567933 -0.001421992 0.000288798 18 C : -0.000639332 -0.000133517 -0.000282928 19 C : 0.000136084 0.000044525 0.000140962 20 C : 0.000088604 -0.000194649 0.000302124 21 H : 0.000001690 -0.000003950 0.000091664 22 H : -0.000007561 0.000011442 -0.000016544 23 H : -0.000279575 0.000451831 -0.000555531 24 H : -0.000026890 0.000006902 -0.000004440 25 H : 0.000003373 0.000038246 0.000010059 26 H : 0.000010894 0.000003355 -0.000012766 27 H : 0.000029421 0.000009359 -0.000037860 28 H : 0.000020083 0.000025296 0.000018184 29 H : -0.000035794 -0.000003743 0.000061811 30 H : 0.000082185 -0.000093583 -0.000076428 31 H : 0.000215744 -0.000012062 -0.000072121 32 H : -0.000022235 0.000200184 0.000075914 33 H : 0.000037588 -0.000098612 0.000137071 34 H : 0.000162726 0.000135665 -0.000179641 35 H : 0.000235978 -0.000177040 -0.000016407 36 H : 0.000357367 0.000177854 0.000089163 37 H : 0.000001163 -0.000038276 0.000166045 38 H : 0.000028886 -0.000207449 -0.000179048 39 H : 0.000053665 0.000001768 0.000101383 40 H : 0.000033819 0.000014481 -0.000098803 41 H : 0.000055618 0.000081400 0.000065641 42 H : -0.000075719 -0.000129243 -0.000136181 43 H : 0.000149729 -0.000057771 -0.000021231 44 H : -0.000036986 0.000047825 0.000048678 45 H : -0.000047848 -0.000088338 0.000103226 46 H : -0.000334574 0.001970085 -0.003829252 47 H : 0.000791993 -0.000005251 -0.000288557 48 H : 0.000257140 -0.000175278 -0.000111829 49 H : -0.000094789 0.000206783 0.000096337 50 H : 0.000097316 0.000055185 -0.000144292 51 H : -0.000003976 0.000068026 -0.000026862 52 H : 0.000064282 -0.000159431 -0.000015670 53 H : -0.000034558 0.000001764 0.000012241 Difference to translation invariance: : -0.0000000001 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0002208309 -0.0000051685 0.0003800888 Norm of the Cartesian gradient ... 0.0080996639 RMS gradient ... 0.0006423451 MAX gradient ... 0.0039947429 ------- TIMINGS ------- Total SCF gradient time .... 23.185 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.151 sec ( 0.7%) RI-J Coulomb gradient .... 0.697 sec ( 3.0%) COSX gradient .... 17.190 sec ( 74.1%) XC gradient .... 5.145 sec ( 22.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.1 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.771042525 Eh Current gradient norm .... 0.008099664 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002071046 -0.001978001 0.001208903 0.002118733 0.002817625 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00207105 and components: 1. 0.00032189 2. -0.01012346 3. 0.00283082 4. -0.00706514 5. 0.00017214 6. -0.00070347 7. -0.00198524 8. 0.00333087 9. 0.00208131 10. 0.00007722 11. -0.00006575 12. -0.00002822 13. 0.00045735 14. 0.00030915 15. -0.00134198 16. -0.00190378 17. -0.00188226 18. -0.00024000 19. -0.00022020 20. -0.00155083 21. -0.00061807 22. 0.00288475 23. -0.00278842 24. -0.00006844 25. 0.00088275 26. 0.00082656 27. 0.00053944 28. -0.00004876 29. -0.00023405 30. 0.00017323 31. -0.00020879 32. 0.00033836 33. 0.00008765 34. -0.00010451 35. 0.00004392 36. -0.00040578 37. -0.00039689 38. 0.00003548 39. 0.00001148 40. -0.00004990 41. 0.00002673 42. 0.00000822 43. -0.00009869 44. -0.00003084 45. -0.00007234 46. -0.00003718 47. 0.00001700 48. 0.01728893 49. -0.02883735 50. 0.00017780 51. 0.00005334 52. -0.00001577 53. 0.00002325 54. 0.00024181 55. -0.00011647 56. 0.00002265 57. -0.00026084 58. -0.00528945 59. 0.00556490 60. -0.02434186 61. 0.02508605 62. -0.00190690 63. 0.00503710 64. -0.00143898 65. 0.02732661 66. -0.02106520 67. 0.00177486 68. -0.01157344 69. 0.00665999 70. 0.00110082 71. -0.00358647 72. 0.00266978 73. -0.00656102 74. -0.00007071 75. -0.01259521 76. 0.00101225 77. -0.00056330 78. 0.00578039 79. 0.00259190 80. 0.00412525 81. 0.00064898 82. 0.00302065 83. -0.00197019 84. -0.00068657 85. -0.00092025 86. -0.00024088 87. -0.00370976 88. 0.00118032 89. -0.00063425 90. 0.00459671 91. -0.00120885 92. 0.00036720 93. -0.00102449 94. 0.00102558 95. -0.00045474 96. -0.00043728 97. -0.00009466 98. 0.00095714 99. -0.00012482 100. 0.01253040 101. 0.00238088 102. -0.00737810 103. -0.00080325 104. 0.00085771 105. -0.00067757 106. -0.00123995 107. 0.00135870 108. 0.00043325 109. -0.00057167 110. 0.00097920 111. 0.00047510 112. -0.00050207 113. -0.00020431 114. 0.00008501 115. 0.00001831 116. 0.00011274 117. 0.00030678 118. -0.00001535 119. -0.00046702 120. -0.00004744 121. -0.00034634 122. 0.00054459 123. 0.00002355 124. 0.00003860 125. -0.00047300 126. -0.00021468 127. 0.00073111 128. -0.00012183 129. 0.00026171 130. -0.00010907 131. -0.00078155 132. 0.00018692 133. 0.00052027 134. -0.00010160 135. 0.00001083 136. 0.00022921 137. -0.00022081 138. 0.00019721 139. -0.00052989 140. 0.00033417 141. 0.00148891 142. 0.00032840 143. 0.00279738 144. -0.01637518 145. -0.00013158 146. 0.00122527 147. -0.00019371 148. -0.00000166 149. 0.00071915 150. -0.00127511 151. 0.00059034 152. 0.00011386 153. -0.00098230 154. 0.00064043 155. -0.00028011 156. 0.00041373 157. 0.00013941 158. 0.00011806 159. 0.00077222 160. -0.00072987 161. -0.00011502 162. -0.00015186 163. 0.00054618 164. -0.00041519 165. 0.00005310 166. -0.00159458 167. -0.00224182 168. 0.00286268 169. 0.00015909 170. 0.00067154 171. 0.00384478 172. -0.00224477 173. -0.03897479 174. 0.00244743 175. -0.04366698 176. -0.43043130 177. -0.46891778 178. -0.41392344 179. -0.42886476 180. -0.47048432 181. 0.01168104 182. 0.01821924 183. 0.01547339 184. 0.03477540 185. 0.03752125 186. 0.00893519 187. -0.02319140 188. -0.00583286 189. -0.02775334 190. -0.01825556 191. -0.01076870 192. -0.01533065 193. 0.00393626 194. 0.00326341 195. 0.00535362 196. 0.00109146 197. 0.00468077 198. 0.00250881 199. 0.00118061 200. 0.00588578 201. 0.00637053 202. 0.00634947 203. 0.00069585 204. 0.00115955 205. -0.00662590 206. -0.00784574 207. -0.00513901 208. -0.00758627 209. -0.00417863 210. -0.00880611 211. 0.00346663 212. 0.00607682 213. 0.00731871 214. 0.01096883 215. 0.01357902 216. -0.00018350 217. -0.00385488 218. 0.01197158 219. 0.00449923 220. -0.00429875 221. 0.01152771 222. 0.00405536 223. -0.00132917 224. -0.00170832 225. -0.00119040 226. -0.00172596 227. -0.00210510 228. -0.00079362 229. -0.00253802 230. -0.00207333 231. -0.00197417 232. -0.00183767 233. -0.00240152 234. -0.00193683 235. -0.00285539 236. -0.00240197 237. -0.00304850 238. -0.00296663 239. -0.00251322 240. -0.00315974 241. -0.00094716 242. -0.00018117 243. -0.00016325 244. -0.00037583 245. 0.00039016 246. 0.00040809 247. -0.00040795 248. -0.00102593 249. -0.00103998 250. -0.00052513 251. -0.00114310 252. -0.00115716 253. -0.00139461 254. -0.00083975 255. 0.01210905 256. 0.01266391 257. 0.01232247 258. 0.00779429 259. -0.00334878 260. 0.00432136 261. -0.00118120 262. -0.00626741 263. -0.01741047 264. -0.00974033 265. 0.01259155 266. 0.00775890 267. -0.00566819 268. 0.01175031 269. 0.00691766 270. -0.00650943 271. 0.00315417 272. 0.00369453 273. 0.00428290 274. 0.00309084 275. 0.00363120 276. 0.00421957 277. -0.00076933 278. -0.00156696 279. -0.00133850 280. -0.00028149 281. -0.00107913 282. -0.00085067 283. -0.00042513 284. -0.00639956 285. -0.00507319 286. -0.00144192 287. -0.00741634 288. -0.00608998 289. -0.00118301 290. -0.00089097 291. -0.00203815 292. 0.01293801 293. 0.01552877 294. -0.01607193 295. 0.00858327 296. 0.01117403 297. -0.00494497 298. -0.02042667 299. -0.00408983 300. -0.00379779 301. -0.00073721 302. 0.00216145 303. -0.00242855 304. -0.00654131 Lambda that maximizes along the TS mode: 0.00094121 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00023255 step = -0.05174546 In cycle 2: lambdaN = -0.00077434 step = 0.00054180 In cycle 3: lambdaN = -0.00083062 step = 0.00005628 In cycle 4: lambdaN = -0.00083094 step = 0.00000032 In cycle 5: lambdaN = -0.00083094 step = 0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0518 fct2 99990.0520 fct3 0.0000 lambda1 -0.0520 lambda2 -99990.0520 Using lambda anyway Hessian diagonal increased by 0.0022 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue 0.00010695 and components: 1. 0.00032189 2. -0.01012346 3. 0.00283082 4. -0.00706514 5. 0.00017214 6. -0.00070347 7. -0.00198524 8. 0.00333087 9. 0.00208131 10. 0.00007722 11. -0.00006575 12. -0.00002822 13. 0.00045735 14. 0.00030915 15. -0.00134198 16. -0.00190378 17. -0.00188226 18. -0.00024000 19. -0.00022020 20. -0.00155083 21. -0.00061807 22. 0.00288475 23. -0.00278842 24. -0.00006844 25. 0.00088275 26. 0.00082656 27. 0.00053944 28. -0.00004876 29. -0.00023405 30. 0.00017323 31. -0.00020879 32. 0.00033836 33. 0.00008765 34. -0.00010451 35. 0.00004392 36. -0.00040578 37. -0.00039689 38. 0.00003548 39. 0.00001148 40. -0.00004990 41. 0.00002673 42. 0.00000822 43. -0.00009869 44. -0.00003084 45. -0.00007234 46. -0.00003718 47. 0.00001700 48. 0.01728893 49. -0.02883735 50. 0.00017780 51. 0.00005334 52. -0.00001577 53. 0.00002325 54. 0.00024181 55. -0.00011647 56. 0.00002265 57. -0.00026084 58. -0.00528945 59. 0.00556490 60. -0.02434186 61. 0.02508605 62. -0.00190690 63. 0.00503710 64. -0.00143898 65. 0.02732661 66. -0.02106520 67. 0.00177486 68. -0.01157344 69. 0.00665999 70. 0.00110082 71. -0.00358647 72. 0.00266978 73. -0.00656102 74. -0.00007071 75. -0.01259521 76. 0.00101225 77. -0.00056330 78. 0.00578039 79. 0.00259190 80. 0.00412525 81. 0.00064898 82. 0.00302065 83. -0.00197019 84. -0.00068657 85. -0.00092025 86. -0.00024088 87. -0.00370976 88. 0.00118032 89. -0.00063425 90. 0.00459671 91. -0.00120885 92. 0.00036720 93. -0.00102449 94. 0.00102558 95. -0.00045474 96. -0.00043728 97. -0.00009466 98. 0.00095714 99. -0.00012482 100. 0.01253040 101. 0.00238088 102. -0.00737810 103. -0.00080325 104. 0.00085771 105. -0.00067757 106. -0.00123995 107. 0.00135870 108. 0.00043325 109. -0.00057167 110. 0.00097920 111. 0.00047510 112. -0.00050207 113. -0.00020431 114. 0.00008501 115. 0.00001831 116. 0.00011274 117. 0.00030678 118. -0.00001535 119. -0.00046702 120. -0.00004744 121. -0.00034634 122. 0.00054459 123. 0.00002355 124. 0.00003860 125. -0.00047300 126. -0.00021468 127. 0.00073111 128. -0.00012183 129. 0.00026171 130. -0.00010907 131. -0.00078155 132. 0.00018692 133. 0.00052027 134. -0.00010160 135. 0.00001083 136. 0.00022921 137. -0.00022081 138. 0.00019721 139. -0.00052989 140. 0.00033417 141. 0.00148891 142. 0.00032840 143. 0.00279738 144. -0.01637518 145. -0.00013158 146. 0.00122527 147. -0.00019371 148. -0.00000166 149. 0.00071915 150. -0.00127511 151. 0.00059034 152. 0.00011386 153. -0.00098230 154. 0.00064043 155. -0.00028011 156. 0.00041373 157. 0.00013941 158. 0.00011806 159. 0.00077222 160. -0.00072987 161. -0.00011502 162. -0.00015186 163. 0.00054618 164. -0.00041519 165. 0.00005310 166. -0.00159458 167. -0.00224182 168. 0.00286268 169. 0.00015909 170. 0.00067154 171. 0.00384478 172. -0.00224477 173. -0.03897479 174. 0.00244743 175. -0.04366698 176. -0.43043130 177. -0.46891778 178. -0.41392344 179. -0.42886476 180. -0.47048432 181. 0.01168104 182. 0.01821924 183. 0.01547339 184. 0.03477540 185. 0.03752125 186. 0.00893519 187. -0.02319140 188. -0.00583286 189. -0.02775334 190. -0.01825556 191. -0.01076870 192. -0.01533065 193. 0.00393626 194. 0.00326341 195. 0.00535362 196. 0.00109146 197. 0.00468077 198. 0.00250881 199. 0.00118061 200. 0.00588578 201. 0.00637053 202. 0.00634947 203. 0.00069585 204. 0.00115955 205. -0.00662590 206. -0.00784574 207. -0.00513901 208. -0.00758627 209. -0.00417863 210. -0.00880611 211. 0.00346663 212. 0.00607682 213. 0.00731871 214. 0.01096883 215. 0.01357902 216. -0.00018350 217. -0.00385488 218. 0.01197158 219. 0.00449923 220. -0.00429875 221. 0.01152771 222. 0.00405536 223. -0.00132917 224. -0.00170832 225. -0.00119040 226. -0.00172596 227. -0.00210510 228. -0.00079362 229. -0.00253802 230. -0.00207333 231. -0.00197417 232. -0.00183767 233. -0.00240152 234. -0.00193683 235. -0.00285539 236. -0.00240197 237. -0.00304850 238. -0.00296663 239. -0.00251322 240. -0.00315974 241. -0.00094716 242. -0.00018117 243. -0.00016325 244. -0.00037583 245. 0.00039016 246. 0.00040809 247. -0.00040795 248. -0.00102593 249. -0.00103998 250. -0.00052513 251. -0.00114310 252. -0.00115716 253. -0.00139461 254. -0.00083975 255. 0.01210905 256. 0.01266391 257. 0.01232247 258. 0.00779429 259. -0.00334878 260. 0.00432136 261. -0.00118120 262. -0.00626741 263. -0.01741047 264. -0.00974033 265. 0.01259155 266. 0.00775890 267. -0.00566819 268. 0.01175031 269. 0.00691766 270. -0.00650943 271. 0.00315417 272. 0.00369453 273. 0.00428290 274. 0.00309084 275. 0.00363120 276. 0.00421957 277. -0.00076933 278. -0.00156696 279. -0.00133850 280. -0.00028149 281. -0.00107913 282. -0.00085067 283. -0.00042513 284. -0.00639956 285. -0.00507319 286. -0.00144192 287. -0.00741634 288. -0.00608998 289. -0.00118301 290. -0.00089097 291. -0.00203815 292. 0.01293801 293. 0.01552877 294. -0.01607193 295. 0.00858327 296. 0.01117403 297. -0.00494497 298. -0.02042667 299. -0.00408983 300. -0.00379779 301. -0.00073721 302. 0.00216145 303. -0.00242855 304. -0.00654131 Lambda that maximizes along the TS mode: 0.00173813 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00054343 step = 0.00054343 In cycle 2: lambdaN = -0.00055541 step = 0.00001198 In cycle 3: lambdaN = -0.00055542 step = 0.00000000 Lambda that minimizes along all other modes: -0.00055542 Calculated stepsize too large ( 0.7443 > 0.1000). Scaled with 0.1343. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0057353933 Transforming coordinates: Iter 0: RMS(Cart)= 0.0174229492 RMS(Int)= 0.0057255180 done Storing new coordinates .... done The predicted energy change is .... 0.013835637 Previously predicted energy change .... 0.092216355 Actually observed energy change .... -0.000051320 Ratio of predicted to observed change .... 0.000556513 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000513196 0.0000050000 NO RMS gradient 0.0002995075 0.0001000000 NO MAX gradient 0.0025379327 0.0003000000 NO RMS step 0.0057353933 0.0020000000 NO MAX step 0.0403037984 0.0040000000 NO ........................................................ Max(Bonds) 0.0065 Max(Angles) 0.34 Max(Dihed) 2.31 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3313 -0.000004 -0.0000 1.3313 2. B(C 2,C 1) 1.5214 0.000092 0.0007 1.5221 3. B(C 3,C 2) 1.5389 -0.000037 -0.0002 1.5387 4. B(C 4,C 2) 1.5405 0.000051 0.0005 1.5410 5. B(C 5,C 4) 1.5300 0.000099 -0.0001 1.5300 6. B(C 6,C 5) 1.5415 0.000208 0.0001 1.5416 7. B(C 7,C 6) 1.5612 0.000241 -0.0001 1.5611 8. B(C 8,C 6) 1.5093 -0.000835 -0.0002 1.5091 9. B(C 9,C 8) 1.4976 -0.001136 -0.0002 1.4974 10. B(C 10,C 9) 1.5203 -0.000282 0.0000 1.5203 11. B(C 11,C 10) 1.5176 0.000344 -0.0001 1.5175 12. B(C 12,C 11) 1.5383 -0.000630 0.0001 1.5384 13. B(C 13,C 12) 1.5398 -0.000214 -0.0000 1.5398 14. B(C 14,C 12) 1.5341 -0.000329 0.0001 1.5342 15. B(C 15,C 8) 1.4262 -0.001192 0.0005 1.4268 16. B(C 15,C 12) 1.5522 0.000496 0.0003 1.5526 17. B(C 16,C 15) 1.5332 0.001370 -0.0002 1.5330 18. B(C 17,C 16) 1.5231 -0.000591 0.0002 1.5233 19. B(C 18,C 17) 1.5219 0.000053 -0.0001 1.5218 20. B(C 18,C 6) 1.5491 0.000091 0.0003 1.5493 21. B(C 19,C 18) 1.5277 -0.000102 0.0001 1.5278 22. B(C 19,C 2) 1.5395 -0.000198 -0.0002 1.5393 23. B(H 20,C 0) 1.0937 0.000053 0.0002 1.0939 24. B(H 21,C 0) 1.0910 0.000002 0.0000 1.0910 25. B(H 22,C 1) 1.0964 0.000030 -0.0001 1.0963 26. B(H 23,C 3) 1.0996 -0.000011 -0.0001 1.0995 27. B(H 24,C 3) 1.1007 0.000007 -0.0000 1.1007 28. B(H 25,C 3) 1.0990 0.000003 0.0000 1.0990 29. B(H 26,C 4) 1.0998 0.000008 0.0000 1.0998 30. B(H 27,C 4) 1.1018 -0.000008 -0.0000 1.1018 31. B(H 28,C 5) 1.0995 0.000000 0.0000 1.0995 32. B(H 29,C 5) 1.1033 -0.000040 -0.0000 1.1033 33. B(H 30,C 7) 1.0985 0.000008 -0.0000 1.0985 34. B(H 31,C 7) 1.0991 -0.000053 0.0000 1.0991 35. B(H 32,C 7) 1.0973 -0.000028 0.0000 1.0973 36. B(H 33,C 9) 1.1063 0.000225 0.0001 1.1064 37. B(H 34,C 9) 1.0992 0.000149 -0.0000 1.0991 38. B(H 35,C 10) 1.1036 0.000020 -0.0000 1.1035 39. B(H 36,C 10) 1.0972 0.000009 0.0000 1.0972 40. B(H 37,C 11) 1.1033 0.000044 0.0000 1.1033 41. B(H 38,C 11) 1.0992 0.000000 -0.0000 1.0992 42. B(H 39,C 13) 1.0971 -0.000007 0.0000 1.0971 43. B(H 40,C 13) 1.1011 0.000002 -0.0000 1.1011 44. B(H 41,C 13) 1.0991 -0.000006 0.0000 1.0991 45. B(H 42,C 14) 1.0995 0.000079 -0.0000 1.0995 46. B(H 43,C 14) 1.1010 0.000035 -0.0000 1.1010 47. B(H 44,C 14) 1.0989 0.000046 -0.0000 1.0989 48. B(H 45,C 15) 1.2086 -0.002017 -0.0011 1.2075 49. B(H 45,C 8) 1.4699 -0.002538 0.0065 1.4764 50. B(H 46,C 16) 1.1010 -0.000190 -0.0000 1.1010 51. B(H 47,C 16) 1.0947 -0.000102 0.0001 1.0948 52. B(H 48,C 17) 1.1009 -0.000003 -0.0000 1.1009 53. B(H 49,C 17) 1.0987 -0.000020 -0.0000 1.0987 54. B(H 50,C 18) 1.1069 -0.000048 -0.0000 1.1069 55. B(H 51,C 19) 1.1033 -0.000025 0.0000 1.1033 56. B(H 52,C 19) 1.1022 -0.000007 -0.0000 1.1022 57. A(H 20,C 0,H 21) 116.69 0.000025 0.00 116.69 58. A(C 1,C 0,H 21) 121.05 0.000019 0.04 121.09 59. A(C 1,C 0,H 20) 122.26 -0.000044 -0.04 122.22 60. A(C 2,C 1,H 22) 115.89 0.000094 0.19 116.08 61. A(C 0,C 1,C 2) 125.45 -0.000127 -0.19 125.26 62. A(C 0,C 1,H 22) 118.63 0.000033 0.01 118.64 63. A(C 4,C 2,C 19) 108.52 0.000070 -0.06 108.45 64. A(C 3,C 2,C 4) 110.65 -0.000048 0.02 110.67 65. A(C 1,C 2,C 4) 110.56 -0.000013 -0.22 110.35 66. A(C 1,C 2,C 3) 108.25 0.000079 0.17 108.42 67. A(C 3,C 2,C 19) 110.65 -0.000039 -0.00 110.65 68. A(C 1,C 2,C 19) 108.18 -0.000051 0.09 108.28 69. A(H 24,C 3,H 25) 107.96 0.000023 -0.05 107.90 70. A(H 23,C 3,H 25) 107.57 -0.000006 -0.01 107.56 71. A(H 23,C 3,H 24) 107.79 0.000012 0.03 107.82 72. A(C 2,C 3,H 23) 110.39 -0.000016 -0.02 110.37 73. A(C 2,C 3,H 25) 109.98 -0.000014 0.05 110.04 74. A(C 2,C 3,H 24) 112.96 0.000002 0.00 112.96 75. A(C 5,C 4,H 26) 108.43 0.000050 0.10 108.53 76. A(C 2,C 4,H 27) 108.93 0.000049 -0.01 108.91 77. A(C 2,C 4,C 5) 113.63 -0.000074 0.00 113.64 78. A(C 2,C 4,H 26) 109.85 -0.000008 -0.04 109.81 79. A(C 5,C 4,H 27) 109.72 0.000025 -0.02 109.70 80. A(H 26,C 4,H 27) 106.00 -0.000039 -0.03 105.97 81. A(C 6,C 5,H 28) 110.35 -0.000018 -0.02 110.34 82. A(C 4,C 5,C 6) 111.98 0.000041 0.00 111.98 83. A(C 4,C 5,H 28) 108.45 -0.000017 0.01 108.46 84. A(C 4,C 5,H 29) 109.86 -0.000036 0.00 109.86 85. A(C 6,C 5,H 29) 109.07 -0.000003 0.01 109.07 86. A(H 28,C 5,H 29) 107.01 0.000033 -0.00 107.01 87. A(C 5,C 6,C 18) 108.93 -0.000166 0.04 108.97 88. A(C 7,C 6,C 18) 112.14 0.000124 -0.01 112.13 89. A(C 8,C 6,C 18) 111.43 0.000201 -0.03 111.39 90. A(C 7,C 6,C 8) 100.56 -0.000505 0.03 100.59 91. A(C 5,C 6,C 8) 113.88 0.000268 -0.03 113.85 92. A(C 5,C 6,C 7) 109.75 0.000075 0.00 109.75 93. A(H 30,C 7,H 32) 107.79 0.000097 0.01 107.80 94. A(C 6,C 7,H 32) 109.30 -0.000274 -0.00 109.30 95. A(H 30,C 7,H 31) 108.35 -0.000034 0.00 108.35 96. A(C 6,C 7,H 31) 113.05 0.000087 -0.01 113.04 97. A(C 6,C 7,H 30) 110.59 0.000076 -0.00 110.59 98. A(H 31,C 7,H 32) 107.59 0.000051 -0.00 107.58 99. A(C 6,C 8,C 15) 121.38 0.000064 -0.01 121.37 100. A(C 15,C 8,H 45) 49.30 -0.000170 -0.19 49.12 101. A(C 9,C 8,H 45) 101.82 -0.000239 0.12 101.93 102. A(C 6,C 8,H 45) 116.13 0.000115 -0.00 116.12 103. A(C 6,C 8,C 9) 118.57 0.000032 0.01 118.58 104. A(C 9,C 8,C 15) 120.03 -0.000104 0.00 120.03 105. A(C 8,C 9,C 10) 114.36 0.000370 0.02 114.38 106. A(C 10,C 9,H 34) 111.82 0.000182 0.01 111.83 107. A(H 33,C 9,H 34) 105.17 -0.000037 -0.01 105.15 108. A(C 8,C 9,H 34) 108.19 -0.000277 0.04 108.23 109. A(C 10,C 9,H 33) 111.17 -0.000057 -0.00 111.16 110. A(C 8,C 9,H 33) 105.55 -0.000240 -0.06 105.49 111. A(C 9,C 10,C 11) 109.24 -0.000226 0.01 109.25 112. A(C 11,C 10,H 36) 111.41 0.000153 -0.00 111.40 113. A(H 35,C 10,H 36) 106.16 -0.000135 0.01 106.17 114. A(C 9,C 10,H 36) 109.47 0.000101 -0.01 109.46 115. A(C 11,C 10,H 35) 110.90 0.000280 -0.02 110.89 116. A(C 9,C 10,H 35) 109.61 -0.000172 0.01 109.62 117. A(C 10,C 11,C 12) 112.76 -0.000109 -0.00 112.76 118. A(H 37,C 11,H 38) 106.59 0.000060 -0.01 106.58 119. A(C 12,C 11,H 38) 108.46 0.000047 -0.01 108.45 120. A(C 10,C 11,H 38) 111.37 -0.000040 -0.00 111.37 121. A(C 12,C 11,H 37) 108.96 -0.000127 0.02 108.98 122. A(C 10,C 11,H 37) 108.50 0.000174 0.00 108.50 123. A(C 11,C 12,C 14) 110.87 0.000082 -0.02 110.85 124. A(C 11,C 12,C 13) 107.25 0.000013 0.00 107.25 125. A(C 14,C 12,C 15) 109.51 0.000103 -0.01 109.50 126. A(C 13,C 12,C 15) 108.52 0.000206 0.05 108.57 127. A(C 11,C 12,C 15) 111.24 -0.000269 0.00 111.24 128. A(C 13,C 12,C 14) 109.38 -0.000134 -0.02 109.37 129. A(H 39,C 13,H 41) 107.13 -0.000181 0.00 107.13 130. A(H 40,C 13,H 41) 107.59 0.000004 0.00 107.59 131. A(C 12,C 13,H 41) 108.21 0.000292 0.00 108.22 132. A(H 39,C 13,H 40) 108.95 0.000024 0.00 108.96 133. A(C 12,C 13,H 40) 111.69 -0.000207 0.01 111.70 134. A(C 12,C 13,H 39) 113.02 0.000068 -0.02 113.00 135. A(H 43,C 14,H 44) 107.78 -0.000041 -0.00 107.78 136. A(H 42,C 14,H 44) 107.51 -0.000063 -0.01 107.50 137. A(C 12,C 14,H 44) 109.61 0.000227 -0.01 109.59 138. A(H 42,C 14,H 43) 108.29 0.000024 0.00 108.30 139. A(C 12,C 14,H 43) 111.84 0.000014 0.01 111.85 140. A(C 12,C 14,H 42) 111.64 -0.000162 0.01 111.65 141. A(C 16,C 15,H 45) 105.39 0.000365 -0.04 105.35 142. A(C 12,C 15,C 16) 116.10 -0.000448 -0.01 116.08 143. A(C 12,C 15,H 45) 108.70 0.000391 -0.18 108.52 144. A(C 8,C 15,H 45) 67.23 -0.000421 0.34 67.57 145. A(C 8,C 15,C 16) 120.97 0.000177 0.01 120.98 146. A(C 8,C 15,C 12) 121.66 0.000223 -0.01 121.65 147. A(H 46,C 16,H 47) 105.72 0.000166 -0.03 105.69 148. A(C 15,C 16,C 17) 114.79 -0.000363 0.09 114.87 149. A(C 17,C 16,H 47) 110.65 -0.000309 -0.04 110.60 150. A(C 15,C 16,H 47) 108.37 0.000299 -0.02 108.35 151. A(C 17,C 16,H 46) 109.40 -0.000248 0.04 109.44 152. A(C 15,C 16,H 46) 107.50 0.000521 -0.05 107.45 153. A(C 16,C 17,C 18) 110.51 -0.000146 0.09 110.59 154. A(C 18,C 17,H 49) 110.11 -0.000022 -0.01 110.10 155. A(C 16,C 17,H 49) 109.26 0.000108 -0.02 109.25 156. A(C 18,C 17,H 48) 109.90 0.000096 -0.04 109.85 157. A(H 48,C 17,H 49) 106.21 -0.000014 -0.01 106.20 158. A(C 16,C 17,H 48) 110.75 -0.000017 -0.00 110.75 159. A(C 6,C 18,C 17) 110.80 0.000062 -0.01 110.79 160. A(C 19,C 18,H 50) 107.38 0.000035 0.02 107.40 161. A(C 17,C 18,H 50) 107.69 0.000073 0.03 107.71 162. A(C 6,C 18,H 50) 106.03 -0.000089 0.01 106.05 163. A(C 17,C 18,C 19) 112.42 -0.000213 -0.04 112.38 164. A(C 6,C 18,C 19) 112.15 0.000137 -0.00 112.15 165. A(H 51,C 19,H 52) 105.72 -0.000004 0.01 105.73 166. A(C 18,C 19,H 52) 108.27 -0.000068 0.02 108.28 167. A(C 2,C 19,H 52) 109.21 0.000015 0.03 109.23 168. A(C 18,C 19,H 51) 109.63 0.000029 -0.04 109.59 169. A(C 2,C 19,H 51) 109.26 0.000005 -0.01 109.24 170. A(C 2,C 19,C 18) 114.40 0.000021 0.00 114.40 171. A(C 8,H 45,C 15) 63.47 0.000591 -0.16 63.31 172. D(H 22,C 1,C 0,H 20) -179.40 0.000052 0.01 -179.40 173. D(C 2,C 1,C 0,H 21) 178.24 0.000026 0.32 178.56 174. D(H 22,C 1,C 0,H 21) 0.39 0.000010 -0.03 0.36 175. D(C 2,C 1,C 0,H 20) -1.55 0.000068 0.35 -1.20 176. D(C 3,C 2,C 1,C 0) -76.56 0.000741 2.31 -74.25 0.43 177. D(C 4,C 2,C 1,H 22) -137.31 0.000739 2.31 -135.00 0.47 178. D(C 19,C 2,C 1,C 0) 163.49 0.000771 2.31 165.80 0.41 179. D(C 4,C 2,C 1,C 0) 44.79 0.000724 2.31 47.10 0.43 180. D(C 3,C 2,C 1,H 22) 101.34 0.000755 2.31 103.65 0.47 181. D(H 24,C 3,C 2,C 19) -59.26 -0.000049 -0.10 -59.37 182. D(H 24,C 3,C 2,C 4) 61.05 -0.000017 -0.17 60.88 183. D(H 23,C 3,C 2,C 4) -178.19 -0.000012 -0.15 -178.33 184. D(H 23,C 3,C 2,C 1) -56.89 -0.000007 -0.30 -57.18 185. D(H 24,C 3,C 2,C 1) -177.65 -0.000012 -0.32 -177.97 186. D(H 23,C 3,C 2,C 19) 61.50 -0.000043 -0.08 61.42 187. D(H 26,C 4,C 2,C 19) 174.47 0.000003 0.22 174.69 188. D(C 5,C 4,C 2,C 1) 171.31 -0.000031 0.07 171.38 189. D(H 26,C 4,C 2,C 3) 52.89 0.000035 0.25 53.14 190. D(H 26,C 4,C 2,C 1) -67.03 -0.000024 0.17 -66.86 191. D(C 5,C 4,C 2,C 19) 52.82 -0.000004 0.12 52.94 192. D(C 5,C 4,C 2,C 3) -68.77 0.000028 0.15 -68.61 193. D(H 28,C 5,C 4,H 27) -56.77 0.000004 -0.02 -56.79 194. D(H 28,C 5,C 4,H 26) 58.58 -0.000002 -0.02 58.57 195. D(C 6,C 5,C 4,H 27) 65.24 -0.000004 -0.03 65.20 196. D(H 28,C 5,C 4,C 2) -178.98 -0.000026 0.01 -178.97 197. D(C 6,C 5,C 4,H 26) -179.41 -0.000010 -0.03 -179.44 198. D(C 6,C 5,C 4,C 2) -56.97 -0.000033 -0.01 -56.98 199. D(C 8,C 6,C 5,C 4) -179.62 0.000302 -0.14 -179.76 200. D(C 7,C 6,C 5,H 29) 170.41 -0.000100 -0.13 170.28 201. D(C 7,C 6,C 5,C 4) -67.78 -0.000121 -0.13 -67.91 202. D(C 7,C 6,C 5,H 28) 53.13 -0.000128 -0.12 53.01 203. D(C 8,C 6,C 5,H 29) 58.58 0.000323 -0.15 58.43 204. D(C 8,C 6,C 5,H 28) -58.71 0.000296 -0.14 -58.85 205. D(H 31,C 7,C 6,C 8) -42.76 0.000133 -0.17 -42.94 206. D(H 31,C 7,C 6,C 5) -163.06 0.000060 -0.15 -163.21 207. D(H 30,C 7,C 6,C 18) -162.58 0.000209 -0.21 -162.78 208. D(H 30,C 7,C 6,C 8) 78.93 0.000206 -0.18 78.75 209. D(H 31,C 7,C 6,C 18) 75.73 0.000136 -0.20 75.53 210. D(H 30,C 7,C 6,C 5) -41.37 0.000132 -0.16 -41.53 211. D(C 15,C 8,C 6,C 7) 95.22 0.000288 -0.17 95.05 212. D(C 15,C 8,C 6,C 5) -147.49 0.000194 -0.17 -147.66 213. D(C 9,C 8,C 6,C 18) 154.53 -0.000017 -0.21 154.32 214. D(C 9,C 8,C 6,C 7) -86.46 -0.000066 -0.22 -86.68 215. D(C 9,C 8,C 6,C 5) 30.82 -0.000160 -0.21 30.61 216. D(C 15,C 8,C 6,C 18) -23.78 0.000337 -0.16 -23.94 217. D(H 33,C 9,C 8,H 45) -165.03 0.000009 0.20 -164.83 218. D(H 33,C 9,C 8,C 15) -115.46 -0.000307 0.05 -115.41 219. D(H 33,C 9,C 8,C 6) 66.20 0.000039 0.10 66.30 220. D(C 10,C 9,C 8,H 45) -42.53 -0.000006 0.17 -42.36 221. D(C 10,C 9,C 8,C 15) 7.04 -0.000322 0.02 7.06 222. D(C 10,C 9,C 8,C 6) -171.29 0.000024 0.06 -171.23 223. D(H 35,C 10,C 9,H 33) -166.17 0.000104 -0.06 -166.23 224. D(H 35,C 10,C 9,C 8) 74.44 0.000200 -0.00 74.44 225. D(C 11,C 10,C 9,H 34) -170.66 0.000045 -0.07 -170.73 226. D(C 11,C 10,C 9,H 33) 72.13 0.000011 -0.06 72.07 227. D(C 11,C 10,C 9,C 8) -47.27 0.000107 0.01 -47.26 228. D(H 35,C 10,C 9,H 34) -48.96 0.000138 -0.08 -49.04 229. D(H 37,C 11,C 10,H 35) -177.46 0.000217 -0.03 -177.49 230. D(H 37,C 11,C 10,C 9) -56.54 0.000032 -0.02 -56.56 231. D(H 37,C 11,C 10,H 36) 64.52 0.000106 -0.03 64.49 232. D(C 12,C 11,C 10,H 36) -174.68 -0.000003 -0.01 -174.70 233. D(C 12,C 11,C 10,H 35) -56.67 0.000107 -0.01 -56.67 234. D(C 12,C 11,C 10,C 9) 64.25 -0.000077 0.00 64.25 235. D(C 14,C 12,C 11,H 38) -40.18 0.000125 -0.06 -40.24 236. D(C 14,C 12,C 11,H 37) -155.84 0.000096 -0.05 -155.89 237. D(C 14,C 12,C 11,C 10) 83.64 0.000034 -0.07 83.57 238. D(C 13,C 12,C 11,H 38) 79.18 0.000018 -0.09 79.09 239. D(C 13,C 12,C 11,H 37) -36.48 -0.000011 -0.08 -36.56 240. D(C 13,C 12,C 11,C 10) -157.00 -0.000074 -0.10 -157.10 241. D(H 40,C 13,C 12,C 15) -48.41 0.000093 0.04 -48.37 242. D(H 40,C 13,C 12,C 14) -167.84 -0.000076 0.04 -167.80 243. D(H 40,C 13,C 12,C 11) 71.85 -0.000107 0.07 71.93 244. D(H 39,C 13,C 12,C 15) 74.87 0.000016 0.04 74.91 245. D(H 39,C 13,C 12,C 14) -44.55 -0.000152 0.04 -44.51 246. D(H 39,C 13,C 12,C 11) -164.86 -0.000183 0.07 -164.79 247. D(H 43,C 14,C 12,C 15) 67.59 -0.000122 -0.08 67.51 248. D(H 43,C 14,C 12,C 13) -173.59 0.000110 -0.04 -173.63 249. D(H 43,C 14,C 12,C 11) -55.53 0.000093 -0.06 -55.58 250. D(H 42,C 14,C 12,C 15) -53.93 -0.000047 -0.10 -54.02 251. D(H 42,C 14,C 12,C 13) 64.89 0.000185 -0.06 64.83 252. D(H 42,C 14,C 12,C 11) -177.04 0.000168 -0.07 -177.12 253. D(C 16,C 15,C 12,C 14) 66.88 -0.000049 0.22 67.10 254. D(C 16,C 15,C 12,C 13) -52.47 -0.000070 0.22 -52.25 255. D(C 8,C 15,C 12,C 14) -125.91 -0.000271 0.11 -125.81 256. D(C 8,C 15,C 12,C 13) 114.74 -0.000291 0.11 114.85 257. D(C 8,C 15,C 12,C 11) -3.01 -0.000277 0.07 -2.94 258. D(C 16,C 15,C 8,H 45) -94.80 -0.000143 -0.14 -94.95 259. D(C 16,C 15,C 8,C 9) -174.14 0.000245 -0.18 -174.32 260. D(C 16,C 15,C 8,C 6) 4.15 -0.000112 -0.23 3.92 261. D(C 16,C 15,C 12,C 11) -170.22 -0.000056 0.18 -170.04 262. D(C 12,C 15,C 8,H 45) 98.61 0.000168 -0.02 98.58 263. D(C 12,C 15,C 8,C 9) 19.27 0.000555 -0.06 19.21 264. D(C 12,C 15,C 8,C 6) -162.44 0.000199 -0.11 -162.55 265. D(H 46,C 16,C 15,H 45) 36.56 -0.000145 0.28 36.84 266. D(H 46,C 16,C 15,C 12) -83.78 -0.000635 0.55 -83.23 267. D(H 46,C 16,C 15,C 8) 108.92 -0.000422 0.66 109.58 268. D(C 17,C 16,C 15,H 45) -85.39 0.000027 0.20 -85.18 269. D(C 17,C 16,C 15,C 12) 154.28 -0.000464 0.47 154.75 270. D(C 17,C 16,C 15,C 8) -13.02 -0.000251 0.58 -12.44 271. D(H 48,C 17,C 16,H 47) 42.66 0.000099 -0.51 42.15 272. D(H 48,C 17,C 16,H 46) 158.73 -0.000025 -0.54 158.19 273. D(H 48,C 17,C 16,C 15) -80.36 0.000217 -0.51 -80.87 274. D(C 18,C 17,C 16,H 47) 164.68 0.000110 -0.51 164.17 275. D(C 18,C 17,C 16,H 46) -79.24 -0.000013 -0.54 -79.78 276. D(C 18,C 17,C 16,C 15) 41.67 0.000228 -0.51 41.16 277. D(C 19,C 18,C 17,H 49) 50.26 -0.000159 0.17 50.43 278. D(C 19,C 18,C 17,H 48) -66.41 -0.000186 0.21 -66.19 279. D(C 19,C 18,C 17,C 16) 171.07 -0.000133 0.19 171.26 280. D(C 6,C 18,C 17,H 49) 176.64 -0.000093 0.12 176.76 281. D(C 6,C 18,C 17,H 48) 59.97 -0.000120 0.17 60.14 282. D(C 6,C 18,C 17,C 16) -62.56 -0.000066 0.15 -62.41 283. D(C 19,C 18,C 6,C 8) 179.32 -0.000312 0.13 179.45 284. D(C 19,C 18,C 6,C 7) 67.47 0.000115 0.13 67.60 285. D(C 19,C 18,C 6,C 5) -54.21 0.000055 0.10 -54.11 286. D(C 17,C 18,C 6,C 8) 52.80 -0.000184 0.20 52.99 287. D(C 17,C 18,C 6,C 7) -59.06 0.000243 0.19 -58.87 288. D(C 17,C 18,C 6,C 5) 179.27 0.000182 0.16 179.43 289. D(C 2,C 19,C 18,H 50) -61.24 0.000006 0.00 -61.24 290. D(C 2,C 19,C 18,C 17) -179.50 0.000017 -0.02 -179.52 291. D(C 2,C 19,C 18,C 6) 54.86 -0.000006 0.03 54.89 292. D(H 51,C 19,C 2,C 4) 71.31 0.000089 -0.19 71.12 293. D(H 51,C 19,C 2,C 3) -167.11 0.000051 -0.21 -167.32 294. D(H 51,C 19,C 2,C 1) -48.69 0.000093 0.05 -48.63 295. D(C 18,C 19,C 2,C 4) -52.01 0.000032 -0.13 -52.13 296. D(C 18,C 19,C 2,C 3) 69.58 -0.000006 -0.15 69.43 297. D(H 51,C 19,C 18,C 6) -68.25 -0.000049 0.07 -68.18 298. D(C 18,C 19,C 2,C 1) -172.00 0.000037 0.11 -171.88 299. D(H 51,C 19,C 18,H 50) 175.65 -0.000037 0.05 175.70 300. D(H 51,C 19,C 18,C 17) 57.39 -0.000026 0.03 57.42 301. D(C 8,H 45,C 15,C 16) 117.60 0.000034 0.04 117.64 302. D(C 8,H 45,C 15,C 12) -117.31 -0.000059 -0.10 -117.41 303. D(C 15,H 45,C 8,C 9) 119.63 0.000110 -0.06 119.57 304. D(C 15,H 45,C 8,C 6) -110.07 0.000035 0.05 -110.03 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 6.998 %) Internal coordinates : 0.000 s ( 0.144 %) B/P matrices and projection : 0.012 s (37.058 %) Hessian update/contruction : 0.002 s ( 5.793 %) Making the step : 0.012 s (37.926 %) Converting the step to Cartesian: 0.001 s ( 2.737 %) Storing new data : 0.000 s ( 0.147 %) Checking convergence : 0.000 s ( 0.169 %) Final printing : 0.003 s ( 9.015 %) Total time : 0.032 s Time for energy+gradient : 71.373 s Time for complete geometry iter : 71.610 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 18 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.651484 -0.212114 -1.315933 C 4.507098 -0.889785 -1.374670 C 3.301876 -0.658476 -0.474259 C 3.618639 -1.231073 0.918336 C 2.981252 0.846002 -0.383898 C 1.662911 1.150094 0.330505 C 0.467844 0.440996 -0.337145 C 0.210521 1.056500 -1.748481 C -0.856633 0.716975 0.331404 C -1.056518 2.038314 1.006830 C -2.334430 2.138293 1.824302 C -3.496772 1.613230 1.002085 C -3.365133 0.116037 0.673758 C -4.218442 -0.153411 -0.579343 C -3.879916 -0.744862 1.834660 C -1.892719 -0.263632 0.360315 C -1.665697 -1.668214 -0.210427 C -0.403228 -1.822836 -1.048713 C 0.759393 -1.079042 -0.407635 C 2.091029 -1.379050 -1.093804 H 5.810296 0.603798 -0.604834 H 6.483031 -0.451874 -1.980338 H 4.415690 -1.704571 -2.102447 H 3.875556 -2.297607 0.844260 H 2.778810 -1.135120 1.623262 H 4.484340 -0.710740 1.351402 H 3.792781 1.369229 0.142562 H 2.958331 1.268003 -1.401367 H 1.509974 2.238904 0.330354 H 1.726536 0.833328 1.385409 H 0.310466 2.150037 -1.717140 H -0.782688 0.811140 -2.150227 H 0.957770 0.671452 -2.453764 H -1.041658 2.790223 0.195345 H -0.165406 2.252647 1.613489 H -2.222142 1.562813 2.759180 H -2.495418 3.181228 2.124841 H -3.544924 2.184415 0.059380 H -4.455287 1.773808 1.515509 H -4.410303 -1.220663 -0.745927 H -3.758597 0.272916 -1.484429 H -5.194238 0.333310 -0.441707 H -3.745039 -1.817612 1.634930 H -3.371792 -0.502884 2.780894 H -4.955098 -0.567659 1.976284 H -1.260941 -0.230646 1.388790 H -1.629534 -2.367798 0.639028 H -2.550123 -1.951732 -0.790058 H -0.566508 -1.450751 -2.071849 H -0.161237 -2.890163 -1.145614 H 0.842468 -1.423528 0.640993 H 2.022368 -1.120126 -2.164091 H 2.259959 -2.467724 -1.060009 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.679758 -0.400838 -2.486753 1 C 6.0000 0 12.011 8.517181 -1.681451 -2.597749 2 C 6.0000 0 12.011 6.239641 -1.244339 -0.896220 3 C 6.0000 0 12.011 6.838236 -2.326390 1.735404 4 C 6.0000 0 12.011 5.633749 1.598712 -0.725462 5 C 6.0000 0 12.011 3.142446 2.173362 0.624564 6 C 6.0000 0 12.011 0.884097 0.833362 -0.637111 7 C 6.0000 0 12.011 0.397826 1.996496 -3.304150 8 C 6.0000 0 12.011 -1.618802 1.354887 0.626263 9 C 6.0000 0 12.011 -1.996529 3.851855 1.902632 10 C 6.0000 0 12.011 -4.411434 4.040789 3.447432 11 C 6.0000 0 12.011 -6.607941 3.048562 1.893666 12 C 6.0000 0 12.011 -6.359180 0.219277 1.273217 13 C 6.0000 0 12.011 -7.971700 -0.289905 -1.094799 14 C 6.0000 0 12.011 -7.331979 -1.407585 3.467005 15 C 6.0000 0 12.011 -3.576721 -0.498193 0.680896 16 C 6.0000 0 12.011 -3.147711 -3.152467 -0.397650 17 C 6.0000 0 12.011 -0.761991 -3.444661 -1.981781 18 C 6.0000 0 12.011 1.435044 -2.039093 -0.770319 19 C 6.0000 0 12.011 3.951472 -2.606026 -2.066990 20 H 1.0000 0 1.008 10.979869 1.141013 -1.142971 21 H 1.0000 0 1.008 12.251154 -0.853918 -3.742296 22 H 1.0000 0 1.008 8.344445 -3.221172 -3.973049 23 H 1.0000 0 1.008 7.323740 -4.341847 1.595420 24 H 1.0000 0 1.008 5.251189 -2.145066 3.067521 25 H 1.0000 0 1.008 8.474174 -1.343103 2.553780 26 H 1.0000 0 1.008 7.167317 2.587468 0.269403 27 H 1.0000 0 1.008 5.590436 2.396179 -2.648200 28 H 1.0000 0 1.008 2.853437 4.230916 0.624278 29 H 1.0000 0 1.008 3.262681 1.574762 2.618044 30 H 1.0000 0 1.008 0.586695 4.062982 -3.244923 31 H 1.0000 0 1.008 -1.479065 1.532832 -4.063339 32 H 1.0000 0 1.008 1.809924 1.268860 -4.636942 33 H 1.0000 0 1.008 -1.968448 5.272757 0.369149 34 H 1.0000 0 1.008 -0.312571 4.256886 3.049053 35 H 1.0000 0 1.008 -4.199240 2.953288 5.214095 36 H 1.0000 0 1.008 -4.715657 6.011651 4.015368 37 H 1.0000 0 1.008 -6.698936 4.127946 0.112212 38 H 1.0000 0 1.008 -8.419273 3.352012 2.863898 39 H 1.0000 0 1.008 -8.334266 -2.306718 -1.409597 40 H 1.0000 0 1.008 -7.102719 0.515736 -2.805164 41 H 1.0000 0 1.008 -9.815687 0.629864 -0.834705 42 H 1.0000 0 1.008 -7.077098 -3.434790 3.089569 43 H 1.0000 0 1.008 -6.371764 -0.950314 5.255128 44 H 1.0000 0 1.008 -9.363779 -1.072720 3.734636 45 H 1.0000 0 1.008 -2.382834 -0.435857 2.624432 46 H 1.0000 0 1.008 -3.079373 -4.474490 1.207587 47 H 1.0000 0 1.008 -4.819033 -3.688238 -1.492993 48 H 1.0000 0 1.008 -1.070544 -2.741522 -3.915228 49 H 1.0000 0 1.008 -0.304694 -5.461617 -2.164897 50 H 1.0000 0 1.008 1.592034 -2.690077 1.211301 51 H 1.0000 0 1.008 3.821721 -2.116732 -4.089539 52 H 1.0000 0 1.008 4.270703 -4.663323 -2.003126 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331280792272 0.00000000 0.00000000 C 2 1 0 1.522104869484 125.25357460 0.00000000 C 3 2 1 1.538677795042 108.41113175 285.70777715 C 3 2 1 1.540914531139 110.35396897 47.06815669 C 5 3 2 1.529988951541 113.62361552 171.39388993 C 6 5 3 1.541674688176 111.98171027 303.03645456 C 7 6 5 1.561066747575 109.75239317 292.09289454 C 7 6 5 1.509092753162 113.85183667 180.24000924 C 9 7 6 1.497360858265 118.57921310 30.61661217 C 10 9 7 1.520302089379 114.37999082 188.76676442 C 11 10 9 1.517488530139 109.25329357 312.74215272 C 12 11 10 1.538412884637 112.75753225 64.24839868 C 13 12 11 1.539804725552 107.25125476 202.90250777 C 13 12 11 1.534223635208 110.84835046 83.57094331 C 9 7 6 1.426850224594 121.37224328 212.34870549 C 16 9 7 1.533014735707 120.97075836 3.92241450 C 17 16 9 1.523305326106 114.87320895 347.56145406 C 18 17 16 1.521807878089 110.59279329 41.15447398 C 19 18 17 1.527771793839 112.37806595 171.26026478 H 1 2 3 1.093890335756 122.21931523 358.70070099 H 1 2 3 1.091049369208 121.09294598 178.45806604 H 2 1 3 1.096307795719 118.63854383 182.00336087 H 4 3 2 1.099539983583 110.37074512 302.82883550 H 4 3 2 1.100654511581 112.96267214 182.04297923 H 4 3 2 1.098968069841 110.03693737 61.38592942 H 5 3 2 1.099775462161 109.81845289 293.14784260 H 5 3 2 1.101750623056 108.91373344 48.78726876 H 6 5 3 1.099498763768 108.45822653 181.03697833 H 6 5 3 1.103273127867 109.85891668 64.39637418 H 8 7 6 1.098542366797 110.59118587 318.47451380 H 8 7 6 1.099119780706 113.04127137 196.78616451 H 8 7 6 1.097300728633 109.29825183 76.99973687 H 10 9 7 1.106388185582 105.49049361 66.29665161 H 10 9 7 1.099115752200 108.22962188 314.15588433 H 11 10 9 1.103532068787 109.61516405 74.43618098 H 11 10 9 1.097248545262 109.45786502 190.51101675 H 12 11 10 1.103296931755 108.49727928 303.43654107 H 12 11 10 1.099155284802 111.36544407 186.43226215 H 14 13 12 1.097081086426 112.99903229 195.20789442 H 14 13 12 1.101086980744 111.70038316 71.92514700 H 14 13 12 1.099098957362 108.21579689 313.66793689 H 15 13 12 1.099489639009 111.64580968 182.88246930 H 15 13 12 1.100954799048 111.84793944 304.41800992 H 15 13 12 1.098851624920 109.59319681 63.88625816 H 16 9 7 1.207473266017 67.57662366 98.87043029 H 17 16 9 1.101044716496 107.44474258 109.58393116 H 17 16 9 1.094788991744 108.34592592 223.34216086 H 18 17 16 1.100870092779 110.74563882 279.12963765 H 18 17 16 1.098697404154 109.24935934 162.49316632 H 19 18 17 1.106884564217 107.71704741 53.16508832 H 20 19 18 1.103299382914 109.59469354 57.41320108 H 20 19 18 1.102221066011 108.28674202 302.53545327 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515756104743 0.00000000 0.00000000 C 2 1 0 2.876361350433 125.25357460 0.00000000 C 3 2 1 2.907679640974 108.41113175 285.70777715 C 3 2 1 2.911906459632 110.35396897 47.06815669 C 5 3 2 2.891260106337 113.62361552 171.39388993 C 6 5 3 2.913342948252 111.98171027 303.03645456 C 7 6 5 2.949988629687 109.75239317 292.09289454 C 7 6 5 2.851772014161 113.85183667 180.24000924 C 9 7 6 2.829601945773 118.57921310 30.61661217 C 10 9 7 2.872954589754 114.37999082 188.76676442 C 11 10 9 2.867637733330 109.25329357 312.74215272 C 12 11 10 2.907179032859 112.75753225 64.24839868 C 13 12 11 2.909809231012 107.25125476 202.90250777 C 13 12 11 2.899262498732 110.84835046 83.57094331 C 9 7 6 2.696356158607 121.37224328 212.34870549 C 16 9 7 2.896978009752 120.97075836 3.92241450 C 17 16 9 2.878629884684 114.87320895 347.56145406 C 18 17 16 2.875800118032 110.59279329 41.15447398 C 19 18 17 2.887070285486 112.37806595 171.26026478 H 1 2 3 2.067153155121 122.21931523 358.70070099 H 1 2 3 2.061784506391 121.09294598 178.45806604 H 2 1 3 2.071721492392 118.63854383 182.00336087 H 4 3 2 2.077829442268 110.37074512 302.82883550 H 4 3 2 2.079935594952 112.96267214 182.04297923 H 4 3 2 2.076748681923 110.03693737 61.38592942 H 5 3 2 2.078274432290 109.81845289 293.14784260 H 5 3 2 2.082006945453 108.91373344 48.78726876 H 6 5 3 2.077751548107 108.45822653 181.03697833 H 6 5 3 2.084884062584 109.85891668 64.39637418 H 8 7 6 2.075944219756 110.59118587 318.47451380 H 8 7 6 2.077035373909 113.04127137 196.78616451 H 8 7 6 2.073597863668 109.29825183 76.99973687 H 10 9 7 2.090770668557 105.49049361 66.29665161 H 10 9 7 2.077027761137 108.22962188 314.15588433 H 11 10 9 2.085373390006 109.61516405 74.43618098 H 11 10 9 2.073499251390 109.45786502 190.51101675 H 12 11 10 2.084929045412 108.49727928 303.43654107 H 12 11 10 2.077102466928 111.36544407 186.43226215 H 14 13 12 2.073182800050 112.99903229 195.20789442 H 14 13 12 2.080752843232 111.70038316 71.92514700 H 14 13 12 2.076996023492 108.21579689 313.66793689 H 15 13 12 2.077734304811 111.64580968 182.88246930 H 15 13 12 2.080503056028 111.84793944 304.41800992 H 15 13 12 2.076528632913 109.59319681 63.88625816 H 16 9 7 2.281793786803 67.57662366 98.87043029 H 17 16 9 2.080672975378 107.44474258 109.58393116 H 17 16 9 2.068851368828 108.34592592 223.34216086 H 18 17 16 2.080342984376 110.74563882 279.12963765 H 18 17 16 2.076237197900 109.24935934 162.49316632 H 19 18 17 2.091708688236 107.71704741 53.16508832 H 20 19 18 2.084933677432 109.59469354 57.41320108 H 20 19 18 2.082895953800 108.28674202 302.53545327 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19151 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43539 la=0 lb=0: 6647 shell pairs la=1 lb=0: 7326 shell pairs la=1 lb=1: 2040 shell pairs la=2 lb=0: 1945 shell pairs la=2 lb=1: 1049 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.317503823762 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.778e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554524 Total number of batches ... 8690 Average number of points per batch ... 63 Average number of grid points per atom ... 10463 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57779 Total number of batches ... 482 Average number of points per batch ... 119 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124915 Total number of batches ... 1004 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243071 Total number of batches ... 1927 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7701784612102074 0.00e+00 3.79e-05 2.54e-03 1.07e-02 0.700 5.6 2 -780.7703577880636203 -1.79e-04 3.53e-05 2.47e-03 8.89e-03 0.700 2.0 ***Turning on AO-DIIS*** 3 -780.7705109958926641 -1.53e-04 3.30e-05 2.42e-03 7.10e-03 0.700 1.9 4 -780.7706338574123492 -1.23e-04 9.01e-05 6.66e-03 5.36e-03 0.000 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7709920046474963 -3.58e-04 1.01e-05 5.81e-04 6.13e-04 2.2 *** Restarting incremental Fock matrix formation *** 6 -780.7709956406804395 -3.64e-06 6.07e-06 2.69e-04 1.32e-04 5.5 7 -780.7709965316164471 -8.91e-07 3.12e-06 1.42e-04 4.25e-05 2.8 8 -780.7709966496038305 -1.18e-07 8.17e-07 5.13e-05 1.22e-05 2.5 9 -780.7709966471122698 2.49e-09 4.03e-07 2.27e-05 1.37e-05 2.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.719 sec) Old exchange energy : -62.123964402 Eh New exchange energy : -62.123934320 Eh Exchange energy change after final integration : 0.000030082 Eh Total energy after final integration : -780.770966565 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77096656489061 Eh -21245.85812 eV Components: Nuclear Repulsion : 1735.31750382376163 Eh 47220.38992 eV Electronic Energy : -2516.08850047087344 Eh -68466.24885 eV One Electron Energy: -4479.67637037405166 Eh -121898.19122 eV Two Electron Energy: 1963.58786990317799 Eh 53431.94237 eV Virial components: Potential Energy : -1551.97050361289484 Eh -42231.26440 eV Kinetic Energy : 771.19953704800434 Eh 20985.40628 eV Virial Ratio : 2.01241109344220 DFT components: N(Alpha) : 76.000001519219 electrons N(Beta) : 76.000001519219 electrons N(Total) : 152.000003038437 electrons E(XC) : -58.013599866263 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.4916e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2669e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.0281e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 6.1277e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.3667e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.7534e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 35 sec Finished LeanSCF after 36.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 101.2 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1583, 0.0011, -0.0526) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.770966564891 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.6 sec) XC gradient ... done ( 5.2 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000302629 -0.000603402 0.000588250 2 C : -0.000223337 0.000453808 -0.000761206 3 C : 0.000011093 -0.000542819 0.000507305 4 C : 0.000027845 0.000349741 0.000104526 5 C : -0.000163410 0.000139569 -0.000416190 6 C : 0.000034077 0.000138733 0.000034348 7 C : -0.000157100 -0.000480292 0.001173693 8 C : -0.000665507 0.000187558 -0.000153988 9 C : -0.001173413 -0.000617028 -0.000319304 10 C : -0.000324293 -0.001375434 0.000700775 11 C : -0.000055288 0.000174379 -0.000202231 12 C : 0.000034239 -0.000441748 -0.000310335 13 C : -0.000568868 -0.000015232 -0.000827583 14 C : -0.000159224 0.000240048 0.000434725 15 C : -0.000257207 0.000295885 -0.000420131 16 C : 0.002524799 0.001619747 0.003506982 17 C : -0.000497382 -0.001267642 0.000301366 18 C : -0.000587339 -0.000138744 -0.000294251 19 C : 0.000138042 0.000020411 0.000129273 20 C : 0.000089102 -0.000232508 0.000368714 21 H : -0.000008030 0.000008797 0.000149624 22 H : -0.000013321 0.000028633 -0.000024031 23 H : -0.000146613 0.000366638 -0.000456666 24 H : -0.000023915 0.000020352 -0.000016332 25 H : 0.000011940 0.000049941 0.000022848 26 H : 0.000001177 -0.000001995 -0.000003698 27 H : 0.000080192 0.000005708 -0.000066674 28 H : 0.000015344 0.000030983 0.000020102 29 H : -0.000023616 -0.000001874 0.000057027 30 H : 0.000074808 -0.000079175 -0.000066270 31 H : 0.000204281 -0.000010198 -0.000070689 32 H : -0.000030511 0.000181251 0.000076586 33 H : 0.000026618 -0.000084094 0.000121096 34 H : 0.000148889 0.000117633 -0.000155336 35 H : 0.000205438 -0.000157018 -0.000009538 36 H : 0.000312955 0.000154544 0.000077336 37 H : 0.000002033 -0.000033285 0.000146585 38 H : 0.000026205 -0.000182212 -0.000156487 39 H : 0.000048452 0.000000812 0.000090149 40 H : 0.000030639 0.000014142 -0.000088003 41 H : 0.000050531 0.000073135 0.000057864 42 H : -0.000065458 -0.000113581 -0.000119010 43 H : 0.000134059 -0.000048372 -0.000015014 44 H : -0.000038128 0.000043744 0.000046797 45 H : -0.000039453 -0.000077892 0.000090726 46 H : -0.000333285 0.001751746 -0.003493518 47 H : 0.000740496 0.000019560 -0.000232198 48 H : 0.000227311 -0.000178081 -0.000085169 49 H : -0.000079460 0.000220647 0.000098150 50 H : 0.000086361 0.000049596 -0.000131513 51 H : 0.000004958 0.000061466 -0.000008100 52 H : 0.000067616 -0.000131544 -0.000007121 53 H : -0.000027972 -0.000005037 0.000005737 Difference to translation invariance: : -0.0000000001 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0002354430 0.0000231693 0.0003839820 Norm of the Cartesian gradient ... 0.0072195509 RMS gradient ... 0.0005725476 MAX gradient ... 0.0035069820 ------- TIMINGS ------- Total SCF gradient time .... 23.628 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.150 sec ( 0.6%) RI-J Coulomb gradient .... 0.693 sec ( 2.9%) COSX gradient .... 17.613 sec ( 74.5%) XC gradient .... 5.170 sec ( 21.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 108.7 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 53 Number of internal coordinates .... 304 Current Energy .... -780.770966565 Eh Current gradient norm .... 0.007219551 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002103665 -0.001934176 0.001221534 0.002116336 0.002811845 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00210366 and components: 1. -0.00044999 2. 0.00840457 3. -0.00224099 4. 0.00561088 5. -0.00084642 6. -0.00068915 7. 0.01509268 8. -0.02835171 9. -0.01618871 10. -0.00020059 11. 0.00117359 12. 0.00067446 13. -0.00345911 14. -0.00313477 15. 0.01711815 16. 0.01747432 17. 0.01267221 18. 0.00138185 19. 0.00037215 20. 0.00239088 21. 0.00104816 22. -0.00271663 23. 0.00240166 24. 0.00014455 25. -0.00109757 26. -0.00079402 27. -0.00043912 28. 0.00006736 29. 0.00014226 30. 0.00015653 31. 0.00033131 32. -0.00088284 33. -0.00087629 34. 0.00021457 35. 0.00034394 36. 0.00250726 37. 0.00311718 38. 0.00007502 39. -0.00012816 40. 0.00041224 41. -0.00001634 42. 0.00001850 43. 0.00039976 44. 0.00039707 45. 0.00072122 46. 0.00028493 47. 0.00010955 48. -0.10243265 49. 0.25848051 50. -0.00154194 51. -0.00057807 52. 0.00055257 53. 0.00004938 54. -0.00157959 55. 0.00041528 56. -0.00020779 57. -0.00006939 58. 0.00437682 59. -0.00432208 60. 0.02064498 61. -0.02077944 62. 0.00110421 63. -0.00503277 64. 0.00190387 65. -0.02345349 66. 0.01782090 67. -0.00139041 68. 0.01008364 69. -0.00560581 70. -0.00105043 71. 0.00253077 72. -0.00258088 73. 0.00605186 74. 0.00044216 75. 0.01068873 76. -0.00088398 77. -0.00123852 78. -0.00414613 79. -0.00156511 80. -0.00299889 81. 0.00062447 82. -0.00364995 83. 0.00400164 84. -0.00015049 85. -0.00139029 86. 0.00078385 87. 0.01116574 88. -0.00449873 89. 0.00881177 90. -0.03100934 91. 0.01422978 92. -0.00164070 93. 0.00748863 94. -0.01265266 95. 0.00308882 96. 0.00771420 97. -0.00212267 98. -0.00332658 99. 0.00597571 100. -0.09053053 101. -0.02896473 102. 0.06331478 103. 0.00505579 104. -0.01220811 105. 0.00527920 106. 0.00915527 107. -0.01028287 108. -0.00483708 109. 0.00193745 110. -0.00333622 111. -0.00354664 112. 0.00265885 113. 0.00098666 114. -0.00038698 115. 0.00015115 116. 0.00026611 117. -0.00158323 118. -0.00091364 119. 0.00301962 120. 0.00049800 121. 0.00191280 122. -0.00287316 123. -0.00166454 124. 0.00101267 125. -0.00672729 126. 0.01003185 127. -0.00338468 128. 0.00129051 129. -0.00237657 130. 0.00004887 131. 0.00366381 132. -0.00154798 133. -0.00088950 134. 0.00104791 135. 0.00059699 136. 0.00039270 137. 0.00460068 138. -0.00147466 139. -0.00077241 140. -0.00322718 141. 0.00606158 142. -0.00581926 143. -0.03060148 144. 0.14261958 145. -0.00461906 146. -0.01451992 147. 0.00150303 148. -0.00297577 149. -0.00719229 150. 0.00828329 151. -0.00272847 152. 0.00381963 153. 0.00521767 154. -0.00315949 155. 0.00195128 156. -0.00258285 157. -0.00199036 158. 0.00023350 159. 0.00010371 160. 0.00282811 161. 0.00205535 162. -0.00126463 163. -0.00184728 164. -0.00157043 165. -0.00100049 166. -0.00016462 167. 0.00246110 168. -0.00196163 169. -0.00129058 170. 0.00177698 171. -0.05208905 172. 0.00251972 173. 0.03249306 174. -0.00204274 175. 0.03705553 176. 0.35931040 177. 0.39198435 178. 0.34500823 179. 0.35860263 180. 0.39269212 181. -0.00746706 182. -0.01344323 183. -0.01173501 184. -0.02805434 185. -0.02976255 186. -0.00575885 187. 0.02668863 188. 0.01232091 189. 0.03048278 190. 0.02223127 191. 0.01677828 192. 0.02057243 193. -0.00723985 194. -0.00572674 195. -0.00607194 196. -0.00406773 197. -0.00455883 198. -0.00289982 199. 0.01944068 200. -0.00813083 201. -0.01168001 202. -0.00861868 203. 0.02298986 204. 0.02250201 205. 0.03027795 206. 0.03101973 207. 0.02885664 208. 0.03814762 209. 0.02098698 210. 0.03888939 211. 0.01700283 212. 0.00293586 213. -0.02248348 214. -0.04100895 215. -0.05507592 216. 0.03552829 217. 0.03056633 218. -0.08985670 219. -0.03282368 220. 0.03388359 221. -0.08653943 222. -0.02950641 223. 0.00799302 224. 0.00722119 225. 0.00412849 226. 0.00989091 227. 0.00911908 228. 0.00223060 229. 0.01286174 230. 0.01096814 231. 0.00982839 232. 0.00924420 233. 0.01227754 234. 0.01038394 235. 0.02702991 236. 0.02545594 237. 0.02878908 238. 0.02826656 239. 0.02669259 240. 0.03002573 241. -0.00295111 242. -0.00150706 243. -0.00083333 244. -0.00489222 245. -0.00344817 246. -0.00277444 247. 0.00299060 248. 0.01196155 249. 0.01300736 250. 0.00775116 251. 0.01672211 252. 0.01776793 253. 0.02387214 254. 0.02026361 255. -0.10784095 256. -0.11144948 257. -0.11689734 258. -0.09048821 259. 0.00804272 260. -0.05062559 261. 0.01481575 262. 0.04775701 263. 0.14628795 264. 0.08761963 265. -0.13265695 266. -0.09484367 267. 0.03709212 268. -0.13003326 269. -0.09221998 270. 0.03971581 271. -0.01262101 272. -0.01657214 273. -0.01568275 274. -0.01217657 275. -0.01612769 276. -0.01523831 277. 0.00403124 278. 0.00983013 279. 0.00779896 280. 0.00060561 281. 0.00640449 282. 0.00437332 283. -0.01654562 284. 0.01892855 285. 0.01623455 286. -0.01296685 287. 0.02250732 288. 0.01981332 289. -0.00589465 290. -0.00914303 291. -0.00656973 292. -0.01414009 293. -0.01590920 294. 0.01107836 295. -0.01184535 296. -0.01361446 297. -0.00463841 298. 0.01337310 299. -0.00396333 300. -0.00721171 301. 0.00474486 302. -0.01600027 303. 0.02915864 304. 0.05593026 Lambda that maximizes along the TS mode: 0.00060628 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00021429 step = -0.05171989 In cycle 2: lambdaN = -0.00046866 step = 0.00025437 In cycle 3: lambdaN = -0.00047458 step = 0.00000592 In cycle 4: lambdaN = -0.00047458 step = 0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0518 fct2 99990.0519 fct3 0.0000 lambda1 -0.0519 lambda2 -99990.0519 Using lambda anyway Hessian diagonal increased by 0.0021 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue 0.00003051 and components: 1. -0.00044999 2. 0.00840457 3. -0.00224099 4. 0.00561088 5. -0.00084642 6. -0.00068915 7. 0.01509268 8. -0.02835171 9. -0.01618871 10. -0.00020059 11. 0.00117359 12. 0.00067446 13. -0.00345911 14. -0.00313477 15. 0.01711815 16. 0.01747432 17. 0.01267221 18. 0.00138185 19. 0.00037215 20. 0.00239088 21. 0.00104816 22. -0.00271663 23. 0.00240166 24. 0.00014455 25. -0.00109757 26. -0.00079402 27. -0.00043912 28. 0.00006736 29. 0.00014226 30. 0.00015653 31. 0.00033131 32. -0.00088284 33. -0.00087629 34. 0.00021457 35. 0.00034394 36. 0.00250726 37. 0.00311718 38. 0.00007502 39. -0.00012816 40. 0.00041224 41. -0.00001634 42. 0.00001850 43. 0.00039976 44. 0.00039707 45. 0.00072122 46. 0.00028493 47. 0.00010955 48. -0.10243265 49. 0.25848051 50. -0.00154194 51. -0.00057807 52. 0.00055257 53. 0.00004938 54. -0.00157959 55. 0.00041528 56. -0.00020779 57. -0.00006939 58. 0.00437682 59. -0.00432208 60. 0.02064498 61. -0.02077944 62. 0.00110421 63. -0.00503277 64. 0.00190387 65. -0.02345349 66. 0.01782090 67. -0.00139041 68. 0.01008364 69. -0.00560581 70. -0.00105043 71. 0.00253077 72. -0.00258088 73. 0.00605186 74. 0.00044216 75. 0.01068873 76. -0.00088398 77. -0.00123852 78. -0.00414613 79. -0.00156511 80. -0.00299889 81. 0.00062447 82. -0.00364995 83. 0.00400164 84. -0.00015049 85. -0.00139029 86. 0.00078385 87. 0.01116574 88. -0.00449873 89. 0.00881177 90. -0.03100934 91. 0.01422978 92. -0.00164070 93. 0.00748863 94. -0.01265266 95. 0.00308882 96. 0.00771420 97. -0.00212267 98. -0.00332658 99. 0.00597571 100. -0.09053053 101. -0.02896473 102. 0.06331478 103. 0.00505579 104. -0.01220811 105. 0.00527920 106. 0.00915527 107. -0.01028287 108. -0.00483708 109. 0.00193745 110. -0.00333622 111. -0.00354664 112. 0.00265885 113. 0.00098666 114. -0.00038698 115. 0.00015115 116. 0.00026611 117. -0.00158323 118. -0.00091364 119. 0.00301962 120. 0.00049800 121. 0.00191280 122. -0.00287316 123. -0.00166454 124. 0.00101267 125. -0.00672729 126. 0.01003185 127. -0.00338468 128. 0.00129051 129. -0.00237657 130. 0.00004887 131. 0.00366381 132. -0.00154798 133. -0.00088950 134. 0.00104791 135. 0.00059699 136. 0.00039270 137. 0.00460068 138. -0.00147466 139. -0.00077241 140. -0.00322718 141. 0.00606158 142. -0.00581926 143. -0.03060148 144. 0.14261958 145. -0.00461906 146. -0.01451992 147. 0.00150303 148. -0.00297577 149. -0.00719229 150. 0.00828329 151. -0.00272847 152. 0.00381963 153. 0.00521767 154. -0.00315949 155. 0.00195128 156. -0.00258285 157. -0.00199036 158. 0.00023350 159. 0.00010371 160. 0.00282811 161. 0.00205535 162. -0.00126463 163. -0.00184728 164. -0.00157043 165. -0.00100049 166. -0.00016462 167. 0.00246110 168. -0.00196163 169. -0.00129058 170. 0.00177698 171. -0.05208905 172. 0.00251972 173. 0.03249306 174. -0.00204274 175. 0.03705553 176. 0.35931040 177. 0.39198435 178. 0.34500823 179. 0.35860263 180. 0.39269212 181. -0.00746706 182. -0.01344323 183. -0.01173501 184. -0.02805434 185. -0.02976255 186. -0.00575885 187. 0.02668863 188. 0.01232091 189. 0.03048278 190. 0.02223127 191. 0.01677828 192. 0.02057243 193. -0.00723985 194. -0.00572674 195. -0.00607194 196. -0.00406773 197. -0.00455883 198. -0.00289982 199. 0.01944068 200. -0.00813083 201. -0.01168001 202. -0.00861868 203. 0.02298986 204. 0.02250201 205. 0.03027795 206. 0.03101973 207. 0.02885664 208. 0.03814762 209. 0.02098698 210. 0.03888939 211. 0.01700283 212. 0.00293586 213. -0.02248348 214. -0.04100895 215. -0.05507592 216. 0.03552829 217. 0.03056633 218. -0.08985670 219. -0.03282368 220. 0.03388359 221. -0.08653943 222. -0.02950641 223. 0.00799302 224. 0.00722119 225. 0.00412849 226. 0.00989091 227. 0.00911908 228. 0.00223060 229. 0.01286174 230. 0.01096814 231. 0.00982839 232. 0.00924420 233. 0.01227754 234. 0.01038394 235. 0.02702991 236. 0.02545594 237. 0.02878908 238. 0.02826656 239. 0.02669259 240. 0.03002573 241. -0.00295111 242. -0.00150706 243. -0.00083333 244. -0.00489222 245. -0.00344817 246. -0.00277444 247. 0.00299060 248. 0.01196155 249. 0.01300736 250. 0.00775116 251. 0.01672211 252. 0.01776793 253. 0.02387214 254. 0.02026361 255. -0.10784095 256. -0.11144948 257. -0.11689734 258. -0.09048821 259. 0.00804272 260. -0.05062559 261. 0.01481575 262. 0.04775701 263. 0.14628795 264. 0.08761963 265. -0.13265695 266. -0.09484367 267. 0.03709212 268. -0.13003326 269. -0.09221998 270. 0.03971581 271. -0.01262101 272. -0.01657214 273. -0.01568275 274. -0.01217657 275. -0.01612769 276. -0.01523831 277. 0.00403124 278. 0.00983013 279. 0.00779896 280. 0.00060561 281. 0.00640449 282. 0.00437332 283. -0.01654562 284. 0.01892855 285. 0.01623455 286. -0.01296685 287. 0.02250732 288. 0.01981332 289. -0.00589465 290. -0.00914303 291. -0.00656973 292. -0.01414009 293. -0.01590920 294. 0.01107836 295. -0.01184535 296. -0.01361446 297. -0.00463841 298. 0.01337310 299. -0.00396333 300. -0.00721171 301. 0.00474486 302. -0.01600027 303. 0.02915864 304. 0.05593026 Lambda that maximizes along the TS mode: 0.00129714 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00022187 step = 0.00022187 In cycle 2: lambdaN = -0.00060183 step = 0.00037996 In cycle 3: lambdaN = -0.00088497 step = 0.00028315 In cycle 4: lambdaN = -0.00092584 step = 0.00004086 In cycle 5: lambdaN = -0.00092630 step = 0.00000046 In cycle 6: lambdaN = -0.00092630 step = 0.00000000 Lambda that minimizes along all other modes: -0.00092630 Calculated stepsize too large ( 1.1164 > 0.1000). Scaled with 0.0896. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0057353933 Transforming coordinates: Iter 0: RMS(Cart)= 0.0149104013 RMS(Int)= 0.0056793806 done Storing new coordinates .... done The predicted energy change is .... 0.104855004 Previously predicted energy change .... 0.013835637 Actually observed energy change .... 0.000075960 Ratio of predicted to observed change .... 0.005490148 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000759597 0.0000050000 NO RMS gradient 0.0002691714 0.0001000000 NO MAX gradient 0.0022736657 0.0003000000 NO RMS step 0.0057353933 0.0020000000 NO MAX step 0.0268721263 0.0040000000 NO ........................................................ Max(Bonds) 0.0142 Max(Angles) 1.54 Max(Dihed) 1.41 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3313 -0.000017 -0.0000 1.3313 2. B(C 2,C 1) 1.5221 0.000190 0.0002 1.5223 3. B(C 3,C 2) 1.5387 -0.000054 -0.0001 1.5386 4. B(C 4,C 2) 1.5409 0.000073 0.0001 1.5410 5. B(C 5,C 4) 1.5300 0.000107 -0.0001 1.5299 6. B(C 6,C 5) 1.5417 0.000214 -0.0001 1.5416 7. B(C 7,C 6) 1.5611 0.000208 0.0013 1.5624 8. B(C 8,C 6) 1.5091 -0.000718 -0.0027 1.5064 9. B(C 9,C 8) 1.4974 -0.000977 -0.0016 1.4958 10. B(C 10,C 9) 1.5203 -0.000244 -0.0000 1.5203 11. B(C 11,C 10) 1.5175 0.000298 0.0001 1.5176 12. B(C 12,C 11) 1.5384 -0.000546 0.0001 1.5385 13. B(C 13,C 12) 1.5398 -0.000190 -0.0003 1.5395 14. B(C 14,C 12) 1.5342 -0.000280 -0.0002 1.5340 15. B(C 15,C 8) 1.4269 -0.001034 0.0019 1.4288 16. B(C 15,C 12) 1.5525 0.000427 0.0018 1.5544 17. B(C 16,C 15) 1.5330 0.001202 0.0010 1.5341 18. B(C 17,C 16) 1.5233 -0.000523 0.0002 1.5235 19. B(C 18,C 17) 1.5218 0.000049 -0.0000 1.5218 20. B(C 18,C 6) 1.5493 0.000113 0.0002 1.5496 21. B(C 19,C 18) 1.5278 -0.000100 0.0001 1.5279 22. B(C 19,C 2) 1.5392 -0.000223 -0.0001 1.5391 23. B(H 20,C 0) 1.0939 0.000102 0.0001 1.0939 24. B(H 21,C 0) 1.0910 -0.000002 0.0000 1.0911 25. B(H 22,C 1) 1.0963 0.000044 -0.0000 1.0963 26. B(H 23,C 3) 1.0995 -0.000022 -0.0000 1.0995 27. B(H 24,C 3) 1.1007 0.000010 -0.0000 1.1006 28. B(H 25,C 3) 1.0990 -0.000003 0.0000 1.0990 29. B(H 26,C 4) 1.0998 0.000030 -0.0000 1.0998 30. B(H 27,C 4) 1.1018 -0.000008 0.0000 1.1018 31. B(H 28,C 5) 1.0995 0.000000 0.0000 1.0995 32. B(H 29,C 5) 1.1033 -0.000035 -0.0001 1.1032 33. B(H 30,C 7) 1.0985 0.000008 -0.0001 1.0985 34. B(H 31,C 7) 1.0991 -0.000042 0.0000 1.0991 35. B(H 32,C 7) 1.0973 -0.000031 0.0000 1.0973 36. B(H 33,C 9) 1.1064 0.000195 0.0003 1.1066 37. B(H 34,C 9) 1.0991 0.000132 0.0003 1.0994 38. B(H 35,C 10) 1.1035 0.000018 -0.0000 1.1035 39. B(H 36,C 10) 1.0972 0.000008 -0.0000 1.0972 40. B(H 37,C 11) 1.1033 0.000038 0.0000 1.1033 41. B(H 38,C 11) 1.0992 -0.000000 0.0000 1.0992 42. B(H 39,C 13) 1.0971 -0.000008 0.0000 1.0971 43. B(H 40,C 13) 1.1011 0.000003 0.0000 1.1011 44. B(H 41,C 13) 1.0991 -0.000006 0.0000 1.0991 45. B(H 42,C 14) 1.0995 0.000066 0.0000 1.0995 46. B(H 43,C 14) 1.1010 0.000031 0.0000 1.1010 47. B(H 44,C 14) 1.0989 0.000038 0.0000 1.0989 48. B(H 45,C 15) 1.2075 -0.001859 -0.0098 1.1976 49. B(H 45,C 8) 1.4763 -0.002274 0.0142 1.4905 0.26 50. B(H 46,C 16) 1.1010 -0.000169 -0.0001 1.1009 51. B(H 47,C 16) 1.0948 -0.000091 -0.0000 1.0948 52. B(H 48,C 17) 1.1009 -0.000003 0.0000 1.1009 53. B(H 49,C 17) 1.0987 -0.000019 0.0000 1.0987 54. B(H 50,C 18) 1.1069 -0.000027 -0.0001 1.1068 55. B(H 51,C 19) 1.1033 -0.000027 0.0000 1.1033 56. B(H 52,C 19) 1.1022 0.000001 -0.0000 1.1022 57. A(H 20,C 0,H 21) 116.69 0.000040 -0.00 116.69 58. A(C 1,C 0,H 21) 121.09 0.000045 0.01 121.10 59. A(C 1,C 0,H 20) 122.22 -0.000085 -0.01 122.21 60. A(C 2,C 1,H 22) 116.08 0.000274 0.05 116.13 61. A(C 0,C 1,C 2) 125.25 -0.000361 -0.05 125.20 62. A(C 0,C 1,H 22) 118.64 0.000087 0.01 118.64 63. A(C 4,C 2,C 19) 108.48 0.000141 -0.03 108.45 64. A(C 3,C 2,C 4) 110.68 -0.000011 0.02 110.69 65. A(C 1,C 2,C 4) 110.35 -0.000177 -0.07 110.28 66. A(C 1,C 2,C 3) 108.41 0.000178 0.05 108.46 67. A(C 3,C 2,C 19) 110.61 -0.000158 0.01 110.62 68. A(C 1,C 2,C 19) 108.28 0.000023 0.03 108.31 69. A(H 24,C 3,H 25) 107.90 0.000007 -0.01 107.89 70. A(H 23,C 3,H 25) 107.56 -0.000007 -0.00 107.56 71. A(H 23,C 3,H 24) 107.82 0.000021 0.00 107.82 72. A(C 2,C 3,H 23) 110.37 -0.000037 -0.01 110.36 73. A(C 2,C 3,H 25) 110.04 -0.000000 0.02 110.05 74. A(C 2,C 3,H 24) 112.96 0.000017 0.01 112.97 75. A(C 5,C 4,H 26) 108.53 0.000086 0.03 108.55 76. A(C 2,C 4,H 27) 108.91 0.000062 -0.01 108.91 77. A(C 2,C 4,C 5) 113.62 -0.000136 -0.01 113.61 78. A(C 2,C 4,H 26) 109.82 0.000007 -0.00 109.82 79. A(C 5,C 4,H 27) 109.70 0.000021 0.00 109.71 80. A(H 26,C 4,H 27) 105.97 -0.000034 -0.01 105.97 81. A(C 6,C 5,H 28) 110.34 -0.000001 0.00 110.34 82. A(C 4,C 5,C 6) 111.98 0.000066 -0.01 111.98 83. A(C 4,C 5,H 28) 108.46 -0.000037 0.03 108.49 84. A(C 4,C 5,H 29) 109.86 -0.000041 -0.01 109.85 85. A(C 6,C 5,H 29) 109.07 -0.000005 -0.02 109.05 86. A(H 28,C 5,H 29) 107.01 0.000017 0.00 107.01 87. A(C 5,C 6,C 18) 108.97 -0.000158 0.11 109.08 88. A(C 7,C 6,C 18) 112.13 0.000122 -0.04 112.09 89. A(C 8,C 6,C 18) 111.39 0.000170 0.07 111.46 90. A(C 7,C 6,C 8) 100.59 -0.000453 -0.28 100.30 91. A(C 5,C 6,C 8) 113.85 0.000239 0.13 113.98 92. A(C 5,C 6,C 7) 109.75 0.000078 -0.01 109.74 93. A(H 30,C 7,H 32) 107.80 0.000087 0.08 107.88 94. A(C 6,C 7,H 32) 109.30 -0.000235 -0.13 109.17 95. A(H 30,C 7,H 31) 108.35 -0.000027 0.03 108.38 96. A(C 6,C 7,H 31) 113.04 0.000060 0.08 113.12 97. A(C 6,C 7,H 30) 110.59 0.000077 -0.02 110.57 98. A(H 31,C 7,H 32) 107.58 0.000041 -0.03 107.56 99. A(C 6,C 8,C 15) 121.37 0.000059 0.05 121.43 100. A(C 15,C 8,H 45) 49.12 -0.000178 -1.00 48.12 101. A(C 9,C 8,H 45) 101.93 -0.000197 -0.23 101.71 102. A(C 6,C 8,H 45) 116.12 0.000106 0.63 116.75 103. A(C 6,C 8,C 9) 118.58 0.000028 0.06 118.64 104. A(C 9,C 8,C 15) 120.03 -0.000095 -0.13 119.90 105. A(C 8,C 9,C 10) 114.38 0.000321 0.06 114.44 106. A(C 10,C 9,H 34) 111.83 0.000153 0.09 111.92 107. A(H 33,C 9,H 34) 105.15 -0.000030 -0.11 105.05 108. A(C 8,C 9,H 34) 108.23 -0.000237 -0.02 108.21 109. A(C 10,C 9,H 33) 111.16 -0.000045 0.01 111.17 110. A(C 8,C 9,H 33) 105.49 -0.000213 -0.06 105.43 111. A(C 9,C 10,C 11) 109.25 -0.000194 -0.03 109.23 112. A(C 11,C 10,H 36) 111.40 0.000136 0.02 111.43 113. A(H 35,C 10,H 36) 106.17 -0.000116 0.02 106.19 114. A(C 9,C 10,H 36) 109.46 0.000084 -0.01 109.45 115. A(C 11,C 10,H 35) 110.89 0.000238 -0.01 110.88 116. A(C 9,C 10,H 35) 109.62 -0.000148 0.01 109.62 117. A(C 10,C 11,C 12) 112.76 -0.000099 -0.02 112.74 118. A(H 37,C 11,H 38) 106.58 0.000052 -0.01 106.57 119. A(C 12,C 11,H 38) 108.45 0.000042 0.03 108.48 120. A(C 10,C 11,H 38) 111.37 -0.000033 0.00 111.37 121. A(C 12,C 11,H 37) 108.98 -0.000106 0.03 109.00 122. A(C 10,C 11,H 37) 108.50 0.000150 -0.02 108.47 123. A(C 11,C 12,C 14) 110.85 0.000069 -0.03 110.82 124. A(C 11,C 12,C 13) 107.25 0.000011 0.01 107.27 125. A(C 14,C 12,C 15) 109.50 0.000101 -0.09 109.41 126. A(C 13,C 12,C 15) 108.57 0.000169 0.14 108.71 127. A(C 11,C 12,C 15) 111.24 -0.000235 -0.03 111.21 128. A(C 13,C 12,C 14) 109.37 -0.000114 0.00 109.37 129. A(H 39,C 13,H 41) 107.13 -0.000157 -0.02 107.11 130. A(H 40,C 13,H 41) 107.59 0.000004 0.00 107.59 131. A(C 12,C 13,H 41) 108.22 0.000256 0.04 108.25 132. A(H 39,C 13,H 40) 108.96 0.000022 -0.01 108.94 133. A(C 12,C 13,H 40) 111.70 -0.000186 -0.00 111.70 134. A(C 12,C 13,H 39) 113.00 0.000062 -0.00 113.00 135. A(H 43,C 14,H 44) 107.78 -0.000038 0.01 107.79 136. A(H 42,C 14,H 44) 107.50 -0.000057 0.00 107.51 137. A(C 12,C 14,H 44) 109.59 0.000197 0.04 109.63 138. A(H 42,C 14,H 43) 108.30 0.000018 -0.01 108.29 139. A(C 12,C 14,H 43) 111.85 0.000018 -0.01 111.84 140. A(C 12,C 14,H 42) 111.65 -0.000141 -0.03 111.62 141. A(C 16,C 15,H 45) 105.35 0.000299 0.05 105.40 142. A(C 12,C 15,C 16) 116.08 -0.000383 -0.07 116.02 143. A(C 12,C 15,H 45) 108.52 0.000350 -0.42 108.10 144. A(C 8,C 15,H 45) 67.58 -0.000374 1.54 69.12 145. A(C 8,C 15,C 16) 120.97 0.000147 -0.04 120.93 146. A(C 8,C 15,C 12) 121.65 0.000197 -0.15 121.50 147. A(H 46,C 16,H 47) 105.69 0.000147 0.00 105.69 148. A(C 15,C 16,C 17) 114.87 -0.000305 0.02 114.89 149. A(C 17,C 16,H 47) 110.60 -0.000266 -0.10 110.50 150. A(C 15,C 16,H 47) 108.35 0.000256 0.07 108.41 151. A(C 17,C 16,H 46) 109.44 -0.000226 0.00 109.44 152. A(C 15,C 16,H 46) 107.44 0.000452 0.01 107.46 153. A(C 16,C 17,C 18) 110.59 -0.000133 0.10 110.69 154. A(C 18,C 17,H 49) 110.10 -0.000016 -0.04 110.07 155. A(C 16,C 17,H 49) 109.25 0.000097 0.01 109.26 156. A(C 18,C 17,H 48) 109.85 0.000090 -0.05 109.80 157. A(H 48,C 17,H 49) 106.20 -0.000014 -0.03 106.17 158. A(C 16,C 17,H 48) 110.75 -0.000019 0.00 110.75 159. A(C 6,C 18,C 17) 110.79 0.000053 0.00 110.79 160. A(C 19,C 18,H 50) 107.40 0.000025 0.04 107.43 161. A(C 17,C 18,H 50) 107.72 0.000070 0.04 107.76 162. A(C 6,C 18,H 50) 106.04 -0.000076 -0.01 106.03 163. A(C 17,C 18,C 19) 112.38 -0.000185 -0.04 112.34 164. A(C 6,C 18,C 19) 112.15 0.000117 -0.02 112.13 165. A(H 51,C 19,H 52) 105.73 -0.000003 -0.01 105.72 166. A(C 18,C 19,H 52) 108.29 -0.000046 -0.01 108.28 167. A(C 2,C 19,H 52) 109.24 0.000024 0.01 109.25 168. A(C 18,C 19,H 51) 109.59 0.000022 -0.01 109.58 169. A(C 2,C 19,H 51) 109.24 0.000006 -0.02 109.22 170. A(C 2,C 19,C 18) 114.39 -0.000003 0.03 114.43 171. A(C 8,H 45,C 15) 63.31 0.000552 -0.62 62.69 172. D(H 22,C 1,C 0,H 20) -179.30 0.000090 -0.00 -179.30 173. D(C 2,C 1,C 0,H 21) 178.46 0.000026 0.10 178.56 174. D(H 22,C 1,C 0,H 21) 0.46 0.000042 -0.02 0.44 175. D(C 2,C 1,C 0,H 20) -1.30 0.000074 0.12 -1.18 176. D(C 3,C 2,C 1,C 0) -74.29 0.000644 1.07 -73.23 0.36 177. D(C 4,C 2,C 1,H 22) -134.89 0.000617 1.19 -133.70 0.39 178. D(C 19,C 2,C 1,C 0) 165.66 0.000719 1.01 166.67 0.35 179. D(C 4,C 2,C 1,C 0) 47.07 0.000636 1.07 48.14 0.36 180. D(C 3,C 2,C 1,H 22) 103.75 0.000625 1.18 104.93 0.39 181. D(H 24,C 3,C 2,C 19) -59.38 -0.000038 -0.01 -59.39 182. D(H 24,C 3,C 2,C 4) 60.88 0.000029 -0.04 60.85 183. D(H 23,C 3,C 2,C 4) -178.33 0.000041 -0.04 -178.37 184. D(H 23,C 3,C 2,C 1) -57.17 -0.000070 -0.08 -57.25 185. D(H 24,C 3,C 2,C 1) -177.96 -0.000082 -0.08 -178.04 186. D(H 23,C 3,C 2,C 19) 61.41 -0.000026 -0.01 61.40 187. D(H 26,C 4,C 2,C 19) 174.68 -0.000002 0.15 174.82 188. D(C 5,C 4,C 2,C 1) 171.39 -0.000014 0.10 171.49 189. D(H 26,C 4,C 2,C 3) 53.15 0.000108 0.15 53.30 190. D(H 26,C 4,C 2,C 1) -66.85 0.000008 0.12 -66.73 191. D(C 5,C 4,C 2,C 19) 52.92 -0.000024 0.12 53.05 192. D(C 5,C 4,C 2,C 3) -68.60 0.000086 0.12 -68.48 193. D(H 28,C 5,C 4,H 27) -56.79 -0.000007 -0.04 -56.83 194. D(H 28,C 5,C 4,H 26) 58.57 0.000012 -0.03 58.54 195. D(C 6,C 5,C 4,H 27) 65.21 0.000009 -0.02 65.19 196. D(H 28,C 5,C 4,C 2) -178.96 -0.000008 -0.02 -178.98 197. D(C 6,C 5,C 4,H 26) -179.43 0.000027 -0.01 -179.44 198. D(C 6,C 5,C 4,C 2) -56.96 0.000008 -0.00 -56.97 199. D(C 8,C 6,C 5,C 4) -179.76 0.000273 0.15 -179.61 200. D(C 7,C 6,C 5,H 29) 170.28 -0.000089 -0.10 170.17 201. D(C 7,C 6,C 5,C 4) -67.91 -0.000101 -0.13 -68.04 202. D(C 7,C 6,C 5,H 28) 53.01 -0.000105 -0.10 52.91 203. D(C 8,C 6,C 5,H 29) 58.43 0.000285 0.18 58.61 204. D(C 8,C 6,C 5,H 28) -58.84 0.000269 0.19 -58.66 205. D(H 31,C 7,C 6,C 8) -42.93 0.000131 0.16 -42.78 206. D(H 31,C 7,C 6,C 5) -163.21 0.000062 0.16 -163.05 207. D(H 30,C 7,C 6,C 18) -162.78 0.000190 0.14 -162.64 208. D(H 30,C 7,C 6,C 8) 78.75 0.000195 0.24 78.99 209. D(H 31,C 7,C 6,C 18) 75.53 0.000127 0.06 75.59 210. D(H 30,C 7,C 6,C 5) -41.53 0.000125 0.24 -41.28 211. D(C 15,C 8,C 6,C 7) 95.05 0.000259 0.12 95.18 212. D(C 15,C 8,C 6,C 5) -147.65 0.000186 -0.00 -147.65 213. D(C 9,C 8,C 6,C 18) 154.32 -0.000024 -0.31 154.01 214. D(C 9,C 8,C 6,C 7) -86.68 -0.000059 -0.48 -87.16 215. D(C 9,C 8,C 6,C 5) 30.62 -0.000132 -0.61 30.01 216. D(C 15,C 8,C 6,C 18) -23.95 0.000294 0.30 -23.65 217. D(H 33,C 9,C 8,H 45) -164.83 0.000019 0.42 -164.41 218. D(H 33,C 9,C 8,C 15) -115.41 -0.000283 -0.86 -116.27 219. D(H 33,C 9,C 8,C 6) 66.30 0.000028 -0.26 66.04 220. D(C 10,C 9,C 8,H 45) -42.36 0.000008 0.43 -41.93 221. D(C 10,C 9,C 8,C 15) 7.06 -0.000294 -0.84 6.21 222. D(C 10,C 9,C 8,C 6) -171.23 0.000016 -0.25 -171.48 223. D(H 35,C 10,C 9,H 33) -166.23 0.000092 0.04 -166.19 224. D(H 35,C 10,C 9,C 8) 74.44 0.000179 0.07 74.51 225. D(C 11,C 10,C 9,H 34) -170.73 0.000046 0.00 -170.73 226. D(C 11,C 10,C 9,H 33) 72.07 0.000014 0.07 72.14 227. D(C 11,C 10,C 9,C 8) -47.26 0.000101 0.09 -47.16 228. D(H 35,C 10,C 9,H 34) -49.04 0.000124 -0.02 -49.06 229. D(H 37,C 11,C 10,H 35) -177.49 0.000191 0.11 -177.38 230. D(H 37,C 11,C 10,C 9) -56.56 0.000032 0.10 -56.47 231. D(H 37,C 11,C 10,H 36) 64.49 0.000096 0.08 64.57 232. D(C 12,C 11,C 10,H 36) -174.70 0.000002 0.08 -174.61 233. D(C 12,C 11,C 10,H 35) -56.67 0.000098 0.11 -56.56 234. D(C 12,C 11,C 10,C 9) 64.25 -0.000062 0.10 64.35 235. D(C 14,C 12,C 11,H 38) -40.24 0.000112 0.22 -40.02 236. D(C 14,C 12,C 11,H 37) -155.89 0.000085 0.21 -155.68 237. D(C 14,C 12,C 11,C 10) 83.57 0.000033 0.23 83.80 238. D(C 13,C 12,C 11,H 38) 79.09 0.000019 0.22 79.31 239. D(C 13,C 12,C 11,H 37) -36.56 -0.000008 0.21 -36.35 240. D(C 13,C 12,C 11,C 10) -157.10 -0.000060 0.23 -156.87 241. D(H 40,C 13,C 12,C 15) -48.37 0.000085 -0.02 -48.39 242. D(H 40,C 13,C 12,C 14) -167.80 -0.000070 0.00 -167.79 243. D(H 40,C 13,C 12,C 11) 71.93 -0.000095 0.03 71.96 244. D(H 39,C 13,C 12,C 15) 74.91 0.000017 -0.04 74.88 245. D(H 39,C 13,C 12,C 14) -44.51 -0.000138 -0.02 -44.53 246. D(H 39,C 13,C 12,C 11) -164.79 -0.000162 0.01 -164.78 247. D(H 43,C 14,C 12,C 15) 67.51 -0.000099 -0.01 67.50 248. D(H 43,C 14,C 12,C 13) -173.63 0.000098 0.10 -173.53 249. D(H 43,C 14,C 12,C 11) -55.58 0.000083 0.11 -55.48 250. D(H 42,C 14,C 12,C 15) -54.02 -0.000034 0.03 -54.00 251. D(H 42,C 14,C 12,C 13) 64.83 0.000163 0.15 64.98 252. D(H 42,C 14,C 12,C 11) -177.12 0.000147 0.15 -176.97 253. D(C 16,C 15,C 12,C 14) 67.10 -0.000058 0.38 67.48 254. D(C 16,C 15,C 12,C 13) -52.25 -0.000079 0.34 -51.90 255. D(C 8,C 15,C 12,C 14) -125.81 -0.000236 -1.00 -126.80 256. D(C 8,C 15,C 12,C 13) 114.85 -0.000256 -1.03 113.81 257. D(C 8,C 15,C 12,C 11) -2.94 -0.000237 -1.12 -4.06 258. D(C 16,C 15,C 8,H 45) -94.95 -0.000100 -1.00 -95.95 259. D(C 16,C 15,C 8,C 9) -174.32 0.000238 -0.04 -174.36 260. D(C 16,C 15,C 8,C 6) 3.92 -0.000082 -0.65 3.27 261. D(C 16,C 15,C 12,C 11) -170.04 -0.000060 0.26 -169.78 262. D(C 12,C 15,C 8,H 45) 98.58 0.000152 0.45 99.03 263. D(C 12,C 15,C 8,C 9) 19.21 0.000491 1.41 20.62 264. D(C 12,C 15,C 8,C 6) -162.55 0.000170 0.79 -161.75 265. D(H 46,C 16,C 15,H 45) 36.84 -0.000140 -1.17 35.66 266. D(H 46,C 16,C 15,C 12) -83.23 -0.000569 -0.64 -83.87 267. D(H 46,C 16,C 15,C 8) 109.58 -0.000400 0.74 110.32 268. D(C 17,C 16,C 15,H 45) -85.18 0.000016 -1.20 -86.38 269. D(C 17,C 16,C 15,C 12) 154.75 -0.000412 -0.66 154.09 270. D(C 17,C 16,C 15,C 8) -12.44 -0.000244 0.71 -11.72 271. D(H 48,C 17,C 16,H 47) 42.15 0.000114 -0.40 41.75 272. D(H 48,C 17,C 16,H 46) 158.19 0.000006 -0.46 157.74 273. D(H 48,C 17,C 16,C 15) -80.87 0.000213 -0.43 -81.30 274. D(C 18,C 17,C 16,H 47) 164.17 0.000125 -0.40 163.77 275. D(C 18,C 17,C 16,H 46) -79.78 0.000017 -0.46 -80.24 276. D(C 18,C 17,C 16,C 15) 41.15 0.000224 -0.43 40.73 277. D(C 19,C 18,C 17,H 49) 50.43 -0.000141 0.14 50.57 278. D(C 19,C 18,C 17,H 48) -66.19 -0.000168 0.23 -65.97 279. D(C 19,C 18,C 17,C 16) 171.26 -0.000117 0.19 171.45 280. D(C 6,C 18,C 17,H 49) 176.76 -0.000086 0.08 176.84 281. D(C 6,C 18,C 17,H 48) 60.14 -0.000114 0.16 60.31 282. D(C 6,C 18,C 17,C 16) -62.40 -0.000062 0.13 -62.27 283. D(C 19,C 18,C 6,C 8) 179.45 -0.000277 -0.12 179.34 284. D(C 19,C 18,C 6,C 7) 67.59 0.000107 0.21 67.81 285. D(C 19,C 18,C 6,C 5) -54.11 0.000037 0.18 -53.93 286. D(C 17,C 18,C 6,C 8) 52.99 -0.000163 -0.04 52.95 287. D(C 17,C 18,C 6,C 7) -58.87 0.000220 0.29 -58.58 288. D(C 17,C 18,C 6,C 5) 179.43 0.000151 0.25 179.68 289. D(C 2,C 19,C 18,H 50) -61.24 0.000005 -0.08 -61.33 290. D(C 2,C 19,C 18,C 17) -179.53 0.000010 -0.13 -179.66 291. D(C 2,C 19,C 18,C 6) 54.88 -0.000007 -0.08 54.79 292. D(H 51,C 19,C 2,C 4) 71.13 0.000043 -0.11 71.02 293. D(H 51,C 19,C 2,C 3) -167.31 0.000023 -0.11 -167.42 294. D(H 51,C 19,C 2,C 1) -48.65 0.000161 -0.02 -48.67 295. D(C 18,C 19,C 2,C 4) -52.12 0.000012 -0.10 -52.22 296. D(C 18,C 19,C 2,C 3) 69.44 -0.000008 -0.10 69.34 297. D(H 51,C 19,C 18,C 6) -68.18 -0.000030 -0.07 -68.25 298. D(C 18,C 19,C 2,C 1) -171.90 0.000130 -0.01 -171.91 299. D(H 51,C 19,C 18,H 50) 175.70 -0.000018 -0.07 175.63 300. D(H 51,C 19,C 18,C 17) 57.41 -0.000012 -0.12 57.29 301. D(C 8,H 45,C 15,C 16) 117.65 0.000028 0.07 117.71 302. D(C 8,H 45,C 15,C 12) -117.41 -0.000053 -0.22 -117.63 303. D(C 15,H 45,C 8,C 9) 119.57 0.000088 0.26 119.83 304. D(C 15,H 45,C 8,C 6) -110.02 0.000037 0.58 -109.44 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 6.954 %) Internal coordinates : 0.000 s ( 0.156 %) B/P matrices and projection : 0.012 s (36.921 %) Hessian update/contruction : 0.002 s ( 5.339 %) Making the step : 0.012 s (38.729 %) Converting the step to Cartesian: 0.001 s ( 2.592 %) Storing new data : 0.000 s ( 0.150 %) Checking convergence : 0.000 s ( 0.159 %) Final printing : 0.003 s ( 8.991 %) Total time : 0.032 s Time for energy+gradient : 69.239 s Time for complete geometry iter : 69.471 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 19 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.654908 -0.216713 -1.315939 C 4.505521 -0.885097 -1.382768 C 3.302676 -0.654767 -0.478602 C 3.624860 -1.222036 0.914856 C 2.979141 0.849437 -0.392671 C 1.663818 1.153048 0.327286 C 0.467251 0.438400 -0.331474 C 0.199127 1.050704 -1.743626 C -0.854297 0.714067 0.337030 C -1.052373 2.031891 1.016596 C -2.332699 2.134152 1.829774 C -3.493042 1.614895 1.001077 C -3.364617 0.117732 0.671571 C -4.207591 -0.146763 -0.589148 C -3.893365 -0.741927 1.826812 C -1.888450 -0.267776 0.374063 C -1.664422 -1.671953 -0.201960 C -0.401722 -1.827170 -1.040016 C 0.761013 -1.081256 -0.401719 C 2.091102 -1.379200 -1.091944 H 5.820298 0.588027 -0.593609 H 6.484166 -0.453258 -1.984353 H 4.407232 -1.688922 -2.121707 H 3.883083 -2.288413 0.843453 H 2.787281 -1.124922 1.622274 H 4.491173 -0.699096 1.343545 H 3.792388 1.376638 0.127130 H 2.949855 1.267100 -1.411799 H 1.507898 2.241459 0.324269 H 1.733535 0.839972 1.382837 H 0.299809 2.144181 -1.715568 H -0.796434 0.804278 -2.138875 H 0.941920 0.662099 -2.451737 H -1.031592 2.786633 0.207529 H -0.161430 2.241516 1.625618 H -2.225914 1.555627 2.763409 H -2.491225 3.176822 2.132493 H -3.534194 2.187839 0.059060 H -4.453528 1.778562 1.509823 H -4.402243 -1.213053 -0.758711 H -3.737784 0.278480 -1.489653 H -5.182864 0.343462 -0.460219 H -3.758761 -1.814907 1.627864 H -3.393892 -0.501671 2.778106 H -4.969509 -0.562527 1.958057 H -1.281270 -0.242514 1.403502 H -1.630701 -2.375115 0.644442 H -2.548123 -1.951558 -0.784547 H -0.565400 -1.457769 -2.064093 H -0.158390 -2.894360 -1.135062 H 0.847416 -1.424655 0.646864 H 2.017899 -1.122181 -2.162436 H 2.262466 -2.467444 -1.057103 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.686227 -0.409528 -2.486765 1 C 6.0000 0 12.011 8.514201 -1.672590 -2.613053 2 C 6.0000 0 12.011 6.241153 -1.237330 -0.904426 3 C 6.0000 0 12.011 6.849992 -2.309312 1.728828 4 C 6.0000 0 12.011 5.629761 1.605203 -0.742040 5 C 6.0000 0 12.011 3.144160 2.178945 0.618482 6 C 6.0000 0 12.011 0.882976 0.828457 -0.626396 7 C 6.0000 0 12.011 0.376296 1.985543 -3.294976 8 C 6.0000 0 12.011 -1.614388 1.349392 0.636895 9 C 6.0000 0 12.011 -1.988697 3.839718 1.921088 10 C 6.0000 0 12.011 -4.408162 4.032963 3.457772 11 C 6.0000 0 12.011 -6.600893 3.051708 1.891761 12 C 6.0000 0 12.011 -6.358205 0.222482 1.269084 13 C 6.0000 0 12.011 -7.951194 -0.277342 -1.113329 14 C 6.0000 0 12.011 -7.357393 -1.402038 3.452175 15 C 6.0000 0 12.011 -3.568653 -0.506024 0.706877 16 C 6.0000 0 12.011 -3.145303 -3.159533 -0.381649 17 C 6.0000 0 12.011 -0.759144 -3.452851 -1.965345 18 C 6.0000 0 12.011 1.438106 -2.043277 -0.759139 19 C 6.0000 0 12.011 3.951610 -2.606311 -2.063476 20 H 1.0000 0 1.008 10.998770 1.111210 -1.121759 21 H 1.0000 0 1.008 12.253298 -0.856534 -3.749883 22 H 1.0000 0 1.008 8.328461 -3.191600 -4.009444 23 H 1.0000 0 1.008 7.337963 -4.324473 1.593895 24 H 1.0000 0 1.008 5.267199 -2.125794 3.065653 25 H 1.0000 0 1.008 8.487087 -1.321100 2.538931 26 H 1.0000 0 1.008 7.166575 2.601468 0.240241 27 H 1.0000 0 1.008 5.574417 2.394472 -2.667914 28 H 1.0000 0 1.008 2.849514 4.235743 0.612780 29 H 1.0000 0 1.008 3.275906 1.587317 2.613183 30 H 1.0000 0 1.008 0.566556 4.051914 -3.241954 31 H 1.0000 0 1.008 -1.505042 1.519864 -4.041888 32 H 1.0000 0 1.008 1.779970 1.251186 -4.633112 33 H 1.0000 0 1.008 -1.949426 5.265973 0.392173 34 H 1.0000 0 1.008 -0.305058 4.235851 3.071972 35 H 1.0000 0 1.008 -4.206368 2.939710 5.222086 36 H 1.0000 0 1.008 -4.707733 6.003324 4.029828 37 H 1.0000 0 1.008 -6.678660 4.134417 0.111607 38 H 1.0000 0 1.008 -8.415949 3.360995 2.853152 39 H 1.0000 0 1.008 -8.319034 -2.292339 -1.433757 40 H 1.0000 0 1.008 -7.063388 0.526250 -2.815035 41 H 1.0000 0 1.008 -9.794194 0.649050 -0.869688 42 H 1.0000 0 1.008 -7.103029 -3.429678 3.076217 43 H 1.0000 0 1.008 -6.413526 -0.948021 5.249860 44 H 1.0000 0 1.008 -9.391012 -1.063022 3.700191 45 H 1.0000 0 1.008 -2.421250 -0.458284 2.652235 46 H 1.0000 0 1.008 -3.081577 -4.488317 1.217819 47 H 1.0000 0 1.008 -4.815255 -3.687910 -1.482580 48 H 1.0000 0 1.008 -1.068451 -2.754784 -3.900570 49 H 1.0000 0 1.008 -0.299315 -5.469548 -2.144957 50 H 1.0000 0 1.008 1.601384 -2.692207 1.222396 51 H 1.0000 0 1.008 3.813276 -2.120615 -4.086411 52 H 1.0000 0 1.008 4.275441 -4.662793 -1.997634 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331275028709 0.00000000 0.00000000 C 2 1 0 1.522302479053 125.19865270 0.00000000 C 3 2 1 1.538610177274 108.46186854 286.77321799 C 3 2 1 1.541001992924 110.28581277 48.14265316 C 5 3 2 1.529899903935 113.60685439 171.49027866 C 6 5 3 1.541576644096 111.97704271 303.03599224 C 7 6 5 1.562363031256 109.74097965 291.96198447 C 7 6 5 1.506446010285 113.98287165 180.39454443 C 9 7 6 1.495895572604 118.61781351 30.02335254 C 10 9 7 1.520180771990 114.44314718 188.51629520 C 11 10 9 1.517486314049 109.19978919 312.82052999 C 12 11 10 1.538363279860 112.71543820 64.33110725 C 13 12 11 1.539471769357 107.27175164 203.12623488 C 13 12 11 1.534004966333 110.81256052 83.79852279 C 9 7 6 1.426485289145 121.43648836 212.33015396 C 16 9 7 1.534178341404 120.95478105 3.32070474 C 17 16 9 1.523431303748 114.88703808 348.20136186 C 18 17 16 1.521763058442 110.64763365 40.76444574 C 19 18 17 1.527848047276 112.33959932 171.45587435 H 1 2 3 1.093947587389 122.20900884 358.81704370 H 1 2 3 1.091054186721 121.10482775 178.55957648 H 2 1 3 1.096278121089 118.64439557 181.88432631 H 4 3 2 1.099517167273 110.36137829 302.74958868 H 4 3 2 1.100639878539 112.96791961 181.96397856 H 4 3 2 1.098971559619 110.05431414 61.30836925 H 5 3 2 1.099774808711 109.81770463 293.26723323 H 5 3 2 1.101781677988 108.90673534 48.89668841 H 6 5 3 1.099526183067 108.48590510 181.01627852 H 6 5 3 1.103206144822 109.85328558 64.36089702 H 8 7 6 1.098460311008 110.56771758 318.71594453 H 8 7 6 1.099131842018 113.11666454 196.95008886 H 8 7 6 1.097349493811 109.16562269 77.23943069 H 10 9 7 1.106641611532 105.43874015 66.04094106 H 10 9 7 1.099377493817 108.19971321 314.04995118 H 11 10 9 1.103525157554 109.62147404 74.49284811 H 11 10 9 1.097237532603 109.46227572 190.58662152 H 12 11 10 1.103337943203 108.48658508 303.52319717 H 12 11 10 1.099155537782 111.37468849 186.53195214 H 14 13 12 1.097094722932 112.99864799 195.21824514 H 14 13 12 1.101116593697 111.70007298 71.95447727 H 14 13 12 1.099137001905 108.25081242 313.67427535 H 15 13 12 1.099539232080 111.61744931 183.03110161 H 15 13 12 1.100979549917 111.84147806 304.52590466 H 15 13 12 1.098861332504 109.63420993 64.02361652 H 16 9 7 1.195428862390 68.87449572 99.28481049 H 17 16 9 1.100895239279 107.48178674 110.23158424 H 17 16 9 1.094766633542 108.40258333 224.05552260 H 18 17 16 1.100900190431 110.75078129 278.72392318 H 18 17 16 1.098698950031 109.27615979 162.11651687 H 19 18 17 1.106758611379 107.75588702 53.31507823 H 20 19 18 1.103344467934 109.58016833 57.29611185 H 20 19 18 1.102203966867 108.27684240 302.43834226 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515745213188 0.00000000 0.00000000 C 2 1 0 2.876734778399 125.19865270 0.00000000 C 3 2 1 2.907551861912 108.46186854 286.77321799 C 3 2 1 2.912071738453 110.28581277 48.14265316 C 5 3 2 2.891091830750 113.60685439 171.49027866 C 6 5 3 2.913157671791 111.97704271 303.03599224 C 7 6 5 2.952438250837 109.74097965 291.96198447 C 7 6 5 2.846770394976 113.98287165 180.39454443 C 9 7 6 2.826832957167 118.61781351 30.02335254 C 10 9 7 2.872725333114 114.44314718 188.51629520 C 11 10 9 2.867633545526 109.19978919 312.82052999 C 12 11 10 2.907085293415 112.71543820 64.33110725 C 13 12 11 2.909180034988 107.27175164 203.12623488 C 13 12 11 2.898849274445 110.81256052 83.79852279 C 9 7 6 2.695666530552 121.43648836 212.33015396 C 16 9 7 2.899176905847 120.95478105 3.32070474 C 17 16 9 2.878867947925 114.88703808 348.20136186 C 18 17 16 2.875715421175 110.64763365 40.76444574 C 19 18 17 2.887214383598 112.33959932 171.45587435 H 1 2 3 2.067261345029 122.20900884 358.81704370 H 1 2 3 2.061793610171 121.10482775 178.55957648 H 2 1 3 2.071665415469 118.64439557 181.88432631 H 4 3 2 2.077786325691 110.36137829 302.74958868 H 4 3 2 2.079907942511 112.96791961 181.96397856 H 4 3 2 2.076755276648 110.05431414 61.30836925 H 5 3 2 2.078273197450 109.81770463 293.26723323 H 5 3 2 2.082065630769 108.90673534 48.89668841 H 6 5 3 2.077803363072 108.48590510 181.01627852 H 6 5 3 2.084757482973 109.85328558 64.36089702 H 8 7 6 2.075789156786 110.56771758 318.71594453 H 8 7 6 2.077058166486 113.11666454 196.95008886 H 8 7 6 2.073690016500 109.16562269 77.23943069 H 10 9 7 2.091249574197 105.43874015 66.04094106 H 10 9 7 2.077522381111 108.19971321 314.04995118 H 11 10 9 2.085360329670 109.62147404 74.49284811 H 11 10 9 2.073478440479 109.46227572 190.58662152 H 12 11 10 2.085006545817 108.48658508 303.52319717 H 12 11 10 2.077102944990 111.37468849 186.53195214 H 14 13 12 2.073208569311 112.99864799 195.21824514 H 14 13 12 2.080808803603 111.70007298 71.95447727 H 14 13 12 2.077067917260 108.25081242 313.67427535 H 15 13 12 2.077828022133 111.61744931 183.03110161 H 15 13 12 2.080549828391 111.84147806 304.52590466 H 15 13 12 2.076546977589 109.63420993 64.02361652 H 16 9 7 2.259033162501 68.87449572 99.28481049 H 17 16 9 2.080390504376 107.48178674 110.23158424 H 17 16 9 2.068809117949 108.40258333 224.05552260 H 18 17 16 2.080399860696 110.75078129 278.72392318 H 18 17 16 2.076240119185 109.27615979 162.11651687 H 19 18 17 2.091470671865 107.75588702 53.31507823 H 20 19 18 2.085018875773 109.58016833 57.29611185 H 20 19 18 2.082863641100 108.27684240 302.43834226 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19155 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43552 la=0 lb=0: 6649 shell pairs la=1 lb=0: 7329 shell pairs la=1 lb=1: 2039 shell pairs la=2 lb=0: 1945 shell pairs la=2 lb=1: 1049 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.563254242346 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.730e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554472 Total number of batches ... 8690 Average number of points per batch ... 63 Average number of grid points per atom ... 10462 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57770 Total number of batches ... 482 Average number of points per batch ... 119 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124909 Total number of batches ... 1004 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243069 Total number of batches ... 1927 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7704673756422835 0.00e+00 4.36e-05 2.28e-03 4.42e-03 0.700 5.6 2 -780.7705675873614837 -1.00e-04 3.86e-05 1.74e-03 3.56e-03 0.700 2.1 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -780.7706515077554741 -8.39e-05 1.13e-04 4.05e-03 2.75e-03 2.1 *** Restarting incremental Fock matrix formation *** 4 -780.7708990948874543 -2.48e-04 2.40e-05 1.14e-03 3.18e-04 5.5 5 -780.7709063995419001 -7.30e-06 2.07e-05 1.10e-03 7.78e-05 3.4 6 -780.7709075542409209 -1.15e-06 7.44e-06 3.49e-04 5.35e-05 3.4 7 -780.7709080595247997 -5.05e-07 1.39e-06 7.71e-05 6.17e-06 3.0 8 -780.7709080643010111 -4.78e-09 6.68e-07 3.82e-05 5.92e-06 2.4 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.718 sec) Old exchange energy : -62.125144721 Eh New exchange energy : -62.125113084 Eh Exchange energy change after final integration : 0.000031636 Eh Total energy after final integration : -780.770876428 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77087642813513 Eh -21245.85567 eV Components: Nuclear Repulsion : 1735.56325424234615 Eh 47227.07713 eV Electronic Energy : -2516.33416230664716 Eh -68472.93365 eV One Electron Energy: -4480.16588706433959 Eh -121911.51165 eV Two Electron Energy: 1963.83172475769265 Eh 53438.57800 eV Virial components: Potential Energy : -1551.97949139177717 Eh -42231.50897 eV Kinetic Energy : 771.20861496364193 Eh 20985.65330 eV Virial Ratio : 2.01239905944897 DFT components: N(Alpha) : 76.000001655615 electrons N(Beta) : 76.000001655615 electrons N(Total) : 152.000003311230 electrons E(XC) : -58.014522751435 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.7762e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.8235e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.6758e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7504e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.9176e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3011e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 36 sec Finished LeanSCF after 37.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 101.6 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1594, 0.0007, -0.0510) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.770876428135 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.1 sec) XC gradient ... done ( 5.1 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000284922 -0.000561892 0.000545749 2 C : -0.000227149 0.000412058 -0.000715692 3 C : 0.000021071 -0.000508542 0.000484287 4 C : 0.000030632 0.000330776 0.000096222 5 C : -0.000148736 0.000124952 -0.000386944 6 C : 0.000057940 0.000123717 0.000053799 7 C : -0.000260805 -0.000537122 0.001282310 8 C : -0.000671707 0.000193016 -0.000138216 9 C : -0.002156898 -0.001835281 0.000143335 10 C : -0.000382983 -0.001564508 0.000691091 11 C : -0.000059312 0.000132316 -0.000190941 12 C : 0.000086207 -0.000442387 -0.000324205 13 C : -0.000487730 -0.000012706 -0.000819927 14 C : -0.000169079 0.000232015 0.000438864 15 C : -0.000250348 0.000315488 -0.000397106 16 C : 0.004131104 0.002567832 0.004695287 17 C : -0.000507719 -0.001230505 0.000218375 18 C : -0.000591324 -0.000150878 -0.000283022 19 C : 0.000064870 0.000047639 0.000167441 20 C : 0.000067026 -0.000218587 0.000341203 21 H : -0.000003911 0.000016413 0.000139355 22 H : -0.000006576 0.000025338 -0.000023256 23 H : -0.000135758 0.000344804 -0.000422503 24 H : -0.000024390 0.000021878 -0.000013370 25 H : 0.000010960 0.000046091 0.000020708 26 H : 0.000001657 -0.000003765 -0.000006285 27 H : 0.000066560 0.000007446 -0.000058278 28 H : 0.000012648 0.000030183 0.000016101 29 H : -0.000022582 0.000006593 0.000050974 30 H : 0.000060167 -0.000072571 -0.000070254 31 H : 0.000180319 -0.000007044 -0.000057247 32 H : -0.000031257 0.000165328 0.000056617 33 H : 0.000034006 -0.000099528 0.000124446 34 H : 0.000121838 0.000109102 -0.000193854 35 H : 0.000208627 -0.000139405 -0.000012788 36 H : 0.000321538 0.000157688 0.000071739 37 H : -0.000012710 -0.000034393 0.000142590 38 H : 0.000016237 -0.000179023 -0.000159582 39 H : 0.000045688 0.000003489 0.000087331 40 H : 0.000046663 -0.000007043 -0.000081181 41 H : 0.000054322 0.000067223 0.000058069 42 H : -0.000071672 -0.000116934 -0.000122954 43 H : 0.000125736 -0.000048337 -0.000021050 44 H : -0.000030315 0.000039944 0.000044823 45 H : -0.000039445 -0.000081167 0.000087543 46 H : -0.000703563 0.002298984 -0.005082905 47 H : 0.000710687 -0.000012799 -0.000264003 48 H : 0.000197960 -0.000174808 -0.000136161 49 H : -0.000098921 0.000200220 0.000085374 50 H : 0.000095917 0.000054065 -0.000149128 51 H : 0.000004703 0.000083459 -0.000008044 52 H : 0.000062296 -0.000120541 -0.000008764 53 H : -0.000027412 0.000001706 0.000004026 Difference to translation invariance: : -0.0000000001 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0002033427 0.0000301097 0.0003930567 Norm of the Cartesian gradient ... 0.0099611464 RMS gradient ... 0.0007899703 MAX gradient ... 0.0050829047 ------- TIMINGS ------- Total SCF gradient time .... 23.048 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.149 sec ( 0.6%) RI-J Coulomb gradient .... 0.692 sec ( 3.0%) COSX gradient .... 17.073 sec ( 74.1%) XC gradient .... 5.132 sec ( 22.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 108.9 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.770876428 Eh Current gradient norm .... 0.009961146 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002541610 -0.001877560 0.001248615 0.002113367 0.002819610 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00254161 and components: 1. 0.00064871 2. -0.00752675 3. 0.00188391 4. -0.00504770 5. 0.00091207 6. 0.00153555 7. -0.01789595 8. 0.03281340 9. 0.01792801 10. 0.00034690 11. -0.00172220 12. -0.00115419 13. 0.00357376 14. 0.00347478 15. -0.02168445 16. -0.02033382 17. -0.01329327 18. -0.00221786 19. -0.00043870 20. -0.00238515 21. -0.00126880 22. 0.00260888 23. -0.00196614 24. 0.00001274 25. 0.00105603 26. 0.00066599 27. 0.00041568 28. -0.00012403 29. -0.00016206 30. -0.00022954 31. -0.00034171 32. 0.00085175 33. 0.00113515 34. -0.00014183 35. -0.00040304 36. -0.00250707 37. -0.00408308 38. -0.00018082 39. 0.00010738 40. -0.00045359 41. 0.00001577 42. 0.00005255 43. -0.00040882 44. -0.00047616 45. -0.00081150 46. -0.00034955 47. -0.00019646 48. 0.09789019 49. -0.30173216 50. 0.00159231 51. 0.00057231 52. -0.00063113 53. -0.00010563 54. 0.00183191 55. -0.00052766 56. 0.00009759 57. -0.00017444 58. -0.00399225 59. 0.00418288 60. -0.01843412 61. 0.01846534 62. -0.00090484 63. 0.00460643 64. -0.00225489 65. 0.02182635 66. -0.01587350 67. 0.00120945 68. -0.00941904 69. 0.00525102 70. 0.00085676 71. -0.00229748 72. 0.00260574 73. -0.00562204 74. -0.00059808 75. -0.01000335 76. 0.00106912 77. 0.00162414 78. 0.00382435 79. 0.00089931 80. 0.00267837 81. -0.00082580 82. 0.00333824 83. -0.00492359 84. 0.00079786 85. 0.00200962 86. -0.00059104 87. -0.01306432 88. 0.00527971 89. -0.00981009 90. 0.03583195 91. -0.01609195 92. 0.00159560 93. -0.00886219 94. 0.01500174 95. -0.00365439 96. -0.00907411 97. 0.00263940 98. 0.00373990 99. -0.00731566 100. 0.09667257 101. 0.03807673 102. -0.07922196 103. -0.00599207 104. 0.01539854 105. -0.00509930 106. -0.01098876 107. 0.01219267 108. 0.00738885 109. -0.00202698 110. 0.00087266 111. 0.00513321 112. -0.00288166 113. -0.00117582 114. -0.00010481 115. -0.00007251 116. -0.00111121 117. 0.00189895 118. 0.00114328 119. -0.00334069 120. -0.00113738 121. -0.00209390 122. 0.00347455 123. 0.00229554 124. -0.00182862 125. 0.00896422 126. -0.01193137 127. 0.00372681 128. -0.00187589 129. 0.00239868 130. 0.00036011 131. -0.00363870 132. 0.00183009 133. 0.00041913 134. -0.00126235 135. -0.00078058 136. -0.00081497 137. -0.00526774 138. 0.00135372 139. 0.00185754 140. 0.00347505 141. -0.00872158 142. 0.00674775 143. 0.03651751 144. -0.16541564 145. 0.00757160 146. 0.01994017 147. -0.00065054 148. 0.00227103 149. 0.00828743 150. -0.01030778 151. 0.00318983 152. -0.00337163 153. -0.00734012 154. 0.00392531 155. -0.00171591 156. 0.00278994 157. 0.00287348 158. -0.00004296 159. -0.00081863 160. -0.00299871 161. -0.00242018 162. 0.00151828 163. 0.00258660 164. 0.00180048 165. 0.00099161 166. 0.00045820 167. -0.00244694 168. 0.00145980 169. 0.00156929 170. -0.00184425 171. 0.06874307 172. -0.00334364 173. -0.03029455 174. 0.00150499 175. -0.03514318 176. -0.32730588 177. -0.35753977 178. -0.31424384 179. -0.32677073 180. -0.35807492 181. 0.00571393 182. 0.01080666 183. 0.00930917 184. 0.02465477 185. 0.02615227 186. 0.00421643 187. -0.02662024 188. -0.01360858 189. -0.02969678 190. -0.02260111 191. -0.01762770 192. -0.02070424 193. 0.00728762 194. 0.00541100 195. 0.00503256 196. 0.00410237 197. 0.00315594 198. 0.00184732 199. -0.02186838 200. 0.00956328 201. 0.01414983 202. 0.00956566 203. -0.02645492 204. -0.02645254 205. -0.03282675 206. -0.03383476 207. -0.03108642 208. -0.04202496 209. -0.02188822 210. -0.04303296 211. -0.01011273 212. 0.00603557 213. 0.02462041 214. 0.04621104 215. 0.06235934 216. -0.03170336 217. -0.02836077 218. 0.10414199 219. 0.04922225 220. -0.03341914 221. 0.09908362 222. 0.04416387 223. -0.00918049 224. -0.00526679 225. -0.00471324 226. -0.01164461 227. -0.00773091 228. -0.00224911 229. -0.01567132 230. -0.01374731 231. -0.01230355 232. -0.01133579 233. -0.01470356 234. -0.01277955 235. -0.03222852 236. -0.03064608 237. -0.03482041 238. -0.03431198 239. -0.03272955 240. -0.03690388 241. 0.00476517 242. 0.00209728 243. 0.00147561 244. 0.00655482 245. 0.00388693 246. 0.00326526 247. -0.00409738 248. -0.01438512 249. -0.01641585 250. -0.00964574 251. -0.01993348 252. -0.02196421 253. -0.02443548 254. -0.02032302 255. 0.12862158 256. 0.13273404 257. 0.14016726 258. 0.10624006 259. -0.01105905 260. 0.04550028 261. -0.01288980 262. -0.05478962 263. -0.17208873 264. -0.11552939 265. 0.16253998 266. 0.11855421 267. -0.03547708 268. 0.15946864 269. 0.11548287 270. -0.03854842 271. 0.01464685 272. 0.02049706 273. 0.02005707 274. 0.01313964 275. 0.01898985 276. 0.01854987 277. -0.00899134 278. -0.01641330 279. -0.01334166 280. -0.00526900 281. -0.01269096 282. -0.00961932 283. 0.01865480 284. -0.02255706 285. -0.01901687 286. 0.01449230 287. -0.02671956 288. -0.02317937 289. 0.00749851 290. 0.01087056 291. 0.00850631 292. 0.01439772 293. 0.01534373 294. -0.00900154 295. 0.01258914 296. 0.01353515 297. 0.00664085 298. -0.01081012 299. 0.00563305 300. 0.00900510 301. -0.00836795 302. 0.01541297 303. -0.03980226 304. -0.07163863 Lambda that maximizes along the TS mode: 0.00028977 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00032736 step = -0.05155020 In cycle 2: lambdaN = -0.00035962 step = 0.00003226 In cycle 3: lambdaN = -0.00035961 step = -0.00000001 In cycle 4: lambdaN = -0.00035961 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0517 fct2 99990.0519 fct3 0.0000 lambda1 -0.0519 lambda2 -99990.0519 Using lambda anyway Hessian diagonal increased by 0.0021 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00046405 and components: 1. 0.00064871 2. -0.00752675 3. 0.00188391 4. -0.00504770 5. 0.00091207 6. 0.00153555 7. -0.01789595 8. 0.03281340 9. 0.01792801 10. 0.00034690 11. -0.00172220 12. -0.00115419 13. 0.00357376 14. 0.00347478 15. -0.02168445 16. -0.02033382 17. -0.01329327 18. -0.00221786 19. -0.00043870 20. -0.00238515 21. -0.00126880 22. 0.00260888 23. -0.00196614 24. 0.00001274 25. 0.00105603 26. 0.00066599 27. 0.00041568 28. -0.00012403 29. -0.00016206 30. -0.00022954 31. -0.00034171 32. 0.00085175 33. 0.00113515 34. -0.00014183 35. -0.00040304 36. -0.00250707 37. -0.00408308 38. -0.00018082 39. 0.00010738 40. -0.00045359 41. 0.00001577 42. 0.00005255 43. -0.00040882 44. -0.00047616 45. -0.00081150 46. -0.00034955 47. -0.00019646 48. 0.09789019 49. -0.30173216 50. 0.00159231 51. 0.00057231 52. -0.00063113 53. -0.00010563 54. 0.00183191 55. -0.00052766 56. 0.00009759 57. -0.00017444 58. -0.00399225 59. 0.00418288 60. -0.01843412 61. 0.01846534 62. -0.00090484 63. 0.00460643 64. -0.00225489 65. 0.02182635 66. -0.01587350 67. 0.00120945 68. -0.00941904 69. 0.00525102 70. 0.00085676 71. -0.00229748 72. 0.00260574 73. -0.00562204 74. -0.00059808 75. -0.01000335 76. 0.00106912 77. 0.00162414 78. 0.00382435 79. 0.00089931 80. 0.00267837 81. -0.00082580 82. 0.00333824 83. -0.00492359 84. 0.00079786 85. 0.00200962 86. -0.00059104 87. -0.01306432 88. 0.00527971 89. -0.00981009 90. 0.03583195 91. -0.01609195 92. 0.00159560 93. -0.00886219 94. 0.01500174 95. -0.00365439 96. -0.00907411 97. 0.00263940 98. 0.00373990 99. -0.00731566 100. 0.09667257 101. 0.03807673 102. -0.07922196 103. -0.00599207 104. 0.01539854 105. -0.00509930 106. -0.01098876 107. 0.01219267 108. 0.00738885 109. -0.00202698 110. 0.00087266 111. 0.00513321 112. -0.00288166 113. -0.00117582 114. -0.00010481 115. -0.00007251 116. -0.00111121 117. 0.00189895 118. 0.00114328 119. -0.00334069 120. -0.00113738 121. -0.00209390 122. 0.00347455 123. 0.00229554 124. -0.00182862 125. 0.00896422 126. -0.01193137 127. 0.00372681 128. -0.00187589 129. 0.00239868 130. 0.00036011 131. -0.00363870 132. 0.00183009 133. 0.00041913 134. -0.00126235 135. -0.00078058 136. -0.00081497 137. -0.00526774 138. 0.00135372 139. 0.00185754 140. 0.00347505 141. -0.00872158 142. 0.00674775 143. 0.03651751 144. -0.16541564 145. 0.00757160 146. 0.01994017 147. -0.00065054 148. 0.00227103 149. 0.00828743 150. -0.01030778 151. 0.00318983 152. -0.00337163 153. -0.00734012 154. 0.00392531 155. -0.00171591 156. 0.00278994 157. 0.00287348 158. -0.00004296 159. -0.00081863 160. -0.00299871 161. -0.00242018 162. 0.00151828 163. 0.00258660 164. 0.00180048 165. 0.00099161 166. 0.00045820 167. -0.00244694 168. 0.00145980 169. 0.00156929 170. -0.00184425 171. 0.06874307 172. -0.00334364 173. -0.03029455 174. 0.00150499 175. -0.03514318 176. -0.32730588 177. -0.35753977 178. -0.31424384 179. -0.32677073 180. -0.35807492 181. 0.00571393 182. 0.01080666 183. 0.00930917 184. 0.02465477 185. 0.02615227 186. 0.00421643 187. -0.02662024 188. -0.01360858 189. -0.02969678 190. -0.02260111 191. -0.01762770 192. -0.02070424 193. 0.00728762 194. 0.00541100 195. 0.00503256 196. 0.00410237 197. 0.00315594 198. 0.00184732 199. -0.02186838 200. 0.00956328 201. 0.01414983 202. 0.00956566 203. -0.02645492 204. -0.02645254 205. -0.03282675 206. -0.03383476 207. -0.03108642 208. -0.04202496 209. -0.02188822 210. -0.04303296 211. -0.01011273 212. 0.00603557 213. 0.02462041 214. 0.04621104 215. 0.06235934 216. -0.03170336 217. -0.02836077 218. 0.10414199 219. 0.04922225 220. -0.03341914 221. 0.09908362 222. 0.04416387 223. -0.00918049 224. -0.00526679 225. -0.00471324 226. -0.01164461 227. -0.00773091 228. -0.00224911 229. -0.01567132 230. -0.01374731 231. -0.01230355 232. -0.01133579 233. -0.01470356 234. -0.01277955 235. -0.03222852 236. -0.03064608 237. -0.03482041 238. -0.03431198 239. -0.03272955 240. -0.03690388 241. 0.00476517 242. 0.00209728 243. 0.00147561 244. 0.00655482 245. 0.00388693 246. 0.00326526 247. -0.00409738 248. -0.01438512 249. -0.01641585 250. -0.00964574 251. -0.01993348 252. -0.02196421 253. -0.02443548 254. -0.02032302 255. 0.12862158 256. 0.13273404 257. 0.14016726 258. 0.10624006 259. -0.01105905 260. 0.04550028 261. -0.01288980 262. -0.05478962 263. -0.17208873 264. -0.11552939 265. 0.16253998 266. 0.11855421 267. -0.03547708 268. 0.15946864 269. 0.11548287 270. -0.03854842 271. 0.01464685 272. 0.02049706 273. 0.02005707 274. 0.01313964 275. 0.01898985 276. 0.01854987 277. -0.00899134 278. -0.01641330 279. -0.01334166 280. -0.00526900 281. -0.01269096 282. -0.00961932 283. 0.01865480 284. -0.02255706 285. -0.01901687 286. 0.01449230 287. -0.02671956 288. -0.02317937 289. 0.00749851 290. 0.01087056 291. 0.00850631 292. 0.01439772 293. 0.01534373 294. -0.00900154 295. 0.01258914 296. 0.01353515 297. 0.00664085 298. -0.01081012 299. 0.00563305 300. 0.00900510 301. -0.00836795 302. 0.01541297 303. -0.03980226 304. -0.07163863 Lambda that maximizes along the TS mode: 0.00070301 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00021734 step = 0.00021734 In cycle 2: lambdaN = -0.00062566 step = 0.00040833 In cycle 3: lambdaN = -0.00106604 step = 0.00044038 In cycle 4: lambdaN = -0.00119370 step = 0.00012766 In cycle 5: lambdaN = -0.00119818 step = 0.00000449 In cycle 6: lambdaN = -0.00119819 step = 0.00000000 Lambda that minimizes along all other modes: -0.00119819 Calculated stepsize too large ( 0.9559 > 0.1000). Scaled with 0.1046. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0057353933 Transforming coordinates: Iter 0: RMS(Cart)= 0.0169465225 RMS(Int)= 0.0056711677 done Storing new coordinates .... done The predicted energy change is .... 0.121179906 Previously predicted energy change .... 0.104855004 Actually observed energy change .... 0.000090137 Ratio of predicted to observed change .... 0.000859632 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000901368 0.0000050000 NO RMS gradient 0.0003485871 0.0001000000 NO MAX gradient 0.0032618138 0.0003000000 NO RMS step 0.0057353933 0.0020000000 NO MAX step 0.0313828457 0.0040000000 NO ........................................................ Max(Bonds) 0.0166 Max(Angles) 1.76 Max(Dihed) 1.53 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3313 0.000007 -0.0000 1.3313 2. B(C 2,C 1) 1.5223 0.000177 0.0000 1.5223 3. B(C 3,C 2) 1.5386 -0.000053 -0.0000 1.5386 4. B(C 4,C 2) 1.5410 0.000067 -0.0000 1.5410 5. B(C 5,C 4) 1.5299 0.000103 -0.0001 1.5298 6. B(C 6,C 5) 1.5416 0.000221 -0.0002 1.5414 7. B(C 7,C 6) 1.5624 0.000194 0.0014 1.5638 8. B(C 8,C 6) 1.5064 -0.000865 -0.0029 1.5035 9. B(C 9,C 8) 1.4959 -0.001080 -0.0016 1.4943 10. B(C 10,C 9) 1.5202 -0.000322 0.0000 1.5202 11. B(C 11,C 10) 1.5175 0.000167 0.0001 1.5176 12. B(C 12,C 11) 1.5384 -0.000663 0.0002 1.5385 13. B(C 13,C 12) 1.5395 -0.000193 -0.0003 1.5391 14. B(C 14,C 12) 1.5340 -0.000278 -0.0002 1.5338 15. B(C 15,C 8) 1.4265 -0.002074 0.0024 1.4289 16. B(C 15,C 12) 1.5544 0.000386 0.0019 1.5563 17. B(C 16,C 15) 1.5342 0.001285 0.0010 1.5352 18. B(C 17,C 16) 1.5234 -0.000630 0.0003 1.5237 19. B(C 18,C 17) 1.5218 -0.000036 -0.0000 1.5217 20. B(C 18,C 6) 1.5494 0.000011 0.0002 1.5496 21. B(C 19,C 18) 1.5278 -0.000112 0.0001 1.5279 22. B(C 19,C 2) 1.5391 -0.000206 -0.0001 1.5391 23. B(H 20,C 0) 1.0939 0.000103 -0.0000 1.0939 24. B(H 21,C 0) 1.0911 0.000004 -0.0000 1.0910 25. B(H 22,C 1) 1.0963 0.000045 -0.0000 1.0963 26. B(H 23,C 3) 1.0995 -0.000024 -0.0000 1.0995 27. B(H 24,C 3) 1.1006 0.000009 -0.0000 1.1006 28. B(H 25,C 3) 1.0990 -0.000005 0.0000 1.0990 29. B(H 26,C 4) 1.0998 0.000025 -0.0000 1.0998 30. B(H 27,C 4) 1.1018 -0.000005 0.0000 1.1018 31. B(H 28,C 5) 1.0995 0.000009 0.0000 1.0996 32. B(H 29,C 5) 1.1032 -0.000042 -0.0001 1.1031 33. B(H 30,C 7) 1.0985 0.000009 -0.0001 1.0984 34. B(H 31,C 7) 1.0991 -0.000030 0.0000 1.0991 35. B(H 32,C 7) 1.0973 -0.000022 0.0001 1.0974 36. B(H 33,C 9) 1.1066 0.000217 0.0002 1.1069 37. B(H 34,C 9) 1.0994 0.000137 0.0003 1.0997 38. B(H 35,C 10) 1.1035 0.000010 -0.0000 1.1035 39. B(H 36,C 10) 1.0972 0.000009 -0.0000 1.0972 40. B(H 37,C 11) 1.1033 0.000042 0.0000 1.1034 41. B(H 38,C 11) 1.0992 0.000001 0.0000 1.0992 42. B(H 39,C 13) 1.0971 0.000009 0.0000 1.0971 43. B(H 40,C 13) 1.1011 0.000003 0.0000 1.1011 44. B(H 41,C 13) 1.0991 -0.000002 0.0000 1.0992 45. B(H 42,C 14) 1.0995 0.000066 0.0001 1.0996 46. B(H 43,C 14) 1.1010 0.000033 0.0000 1.1010 47. B(H 44,C 14) 1.0989 0.000036 0.0000 1.0989 48. B(H 45,C 15) 1.1954 -0.002917 -0.0089 1.1866 49. B(H 45,C 8) 1.4949 -0.003262 0.0166 1.5115 0.30 50. B(H 46,C 16) 1.1009 -0.000175 -0.0001 1.1007 51. B(H 47,C 16) 1.0948 -0.000042 -0.0000 1.0947 52. B(H 48,C 17) 1.1009 0.000004 0.0000 1.1009 53. B(H 49,C 17) 1.0987 -0.000019 0.0000 1.0987 54. B(H 50,C 18) 1.1068 -0.000034 -0.0001 1.1066 55. B(H 51,C 19) 1.1033 -0.000023 0.0001 1.1034 56. B(H 52,C 19) 1.1022 -0.000006 -0.0000 1.1022 57. A(H 20,C 0,H 21) 116.69 0.000033 0.00 116.69 58. A(C 1,C 0,H 21) 121.10 0.000040 0.00 121.11 59. A(C 1,C 0,H 20) 122.21 -0.000074 -0.00 122.21 60. A(C 2,C 1,H 22) 116.13 0.000255 0.01 116.14 61. A(C 0,C 1,C 2) 125.20 -0.000340 -0.01 125.19 62. A(C 0,C 1,H 22) 118.64 0.000085 0.00 118.65 63. A(C 4,C 2,C 19) 108.44 0.000116 -0.03 108.42 64. A(C 3,C 2,C 4) 110.69 -0.000012 0.02 110.71 65. A(C 1,C 2,C 4) 110.29 -0.000154 -0.03 110.26 66. A(C 1,C 2,C 3) 108.46 0.000163 0.01 108.48 67. A(C 3,C 2,C 19) 110.62 -0.000130 0.01 110.64 68. A(C 1,C 2,C 19) 108.31 0.000016 0.01 108.31 69. A(H 24,C 3,H 25) 107.89 0.000010 -0.00 107.89 70. A(H 23,C 3,H 25) 107.56 -0.000009 0.00 107.56 71. A(H 23,C 3,H 24) 107.82 0.000018 -0.00 107.82 72. A(C 2,C 3,H 23) 110.36 -0.000033 -0.01 110.35 73. A(C 2,C 3,H 25) 110.05 -0.000002 0.01 110.06 74. A(C 2,C 3,H 24) 112.97 0.000017 0.01 112.97 75. A(C 5,C 4,H 26) 108.55 0.000075 0.01 108.56 76. A(C 2,C 4,H 27) 108.91 0.000056 -0.01 108.90 77. A(C 2,C 4,C 5) 113.61 -0.000127 -0.02 113.59 78. A(C 2,C 4,H 26) 109.82 0.000015 0.01 109.82 79. A(C 5,C 4,H 27) 109.71 0.000017 0.01 109.72 80. A(H 26,C 4,H 27) 105.97 -0.000029 0.00 105.97 81. A(C 6,C 5,H 28) 110.34 -0.000000 0.00 110.35 82. A(C 4,C 5,C 6) 111.98 0.000066 0.00 111.98 83. A(C 4,C 5,H 28) 108.49 -0.000039 0.03 108.52 84. A(C 4,C 5,H 29) 109.85 -0.000031 -0.01 109.84 85. A(C 6,C 5,H 29) 109.05 -0.000016 -0.03 109.02 86. A(H 28,C 5,H 29) 107.01 0.000018 -0.00 107.01 87. A(C 5,C 6,C 18) 109.08 -0.000159 0.12 109.20 88. A(C 7,C 6,C 18) 112.08 0.000090 -0.05 112.04 89. A(C 8,C 6,C 18) 111.46 0.000203 0.08 111.54 90. A(C 7,C 6,C 8) 100.30 -0.000444 -0.30 100.00 91. A(C 5,C 6,C 8) 113.98 0.000204 0.13 114.12 92. A(C 5,C 6,C 7) 109.74 0.000103 -0.01 109.73 93. A(H 30,C 7,H 32) 107.88 0.000105 0.08 107.96 94. A(C 6,C 7,H 32) 109.17 -0.000255 -0.14 109.02 95. A(H 30,C 7,H 31) 108.38 -0.000028 0.03 108.42 96. A(C 6,C 7,H 31) 113.12 0.000075 0.08 113.20 97. A(C 6,C 7,H 30) 110.57 0.000066 -0.03 110.54 98. A(H 31,C 7,H 32) 107.56 0.000040 -0.03 107.53 99. A(C 6,C 8,C 15) 121.44 0.000115 0.06 121.50 100. A(C 15,C 8,H 45) 48.24 -0.000272 -1.02 47.22 101. A(C 9,C 8,H 45) 101.64 -0.000146 -0.27 101.37 102. A(C 6,C 8,H 45) 116.75 0.000139 0.72 117.46 103. A(C 6,C 8,C 9) 118.62 -0.000045 0.07 118.68 104. A(C 9,C 8,C 15) 119.91 -0.000084 -0.14 119.76 105. A(C 8,C 9,C 10) 114.44 0.000383 0.06 114.50 106. A(C 10,C 9,H 34) 111.92 0.000145 0.10 112.03 107. A(H 33,C 9,H 34) 105.06 -0.000027 -0.12 104.94 108. A(C 8,C 9,H 34) 108.20 -0.000261 -0.04 108.16 109. A(C 10,C 9,H 33) 111.16 -0.000054 0.01 111.18 110. A(C 8,C 9,H 33) 105.44 -0.000243 -0.04 105.39 111. A(C 9,C 10,C 11) 109.20 -0.000304 -0.03 109.17 112. A(C 11,C 10,H 36) 111.43 0.000137 0.02 111.45 113. A(H 35,C 10,H 36) 106.19 -0.000130 0.02 106.20 114. A(C 9,C 10,H 36) 109.46 0.000157 -0.01 109.45 115. A(C 11,C 10,H 35) 110.89 0.000300 -0.01 110.88 116. A(C 9,C 10,H 35) 109.62 -0.000155 0.01 109.64 117. A(C 10,C 11,C 12) 112.72 -0.000233 -0.02 112.70 118. A(H 37,C 11,H 38) 106.57 0.000061 -0.02 106.56 119. A(C 12,C 11,H 38) 108.48 0.000068 0.03 108.51 120. A(C 10,C 11,H 38) 111.37 -0.000002 0.01 111.38 121. A(C 12,C 11,H 37) 109.00 -0.000099 0.03 109.03 122. A(C 10,C 11,H 37) 108.49 0.000218 -0.03 108.46 123. A(C 11,C 12,C 14) 110.81 0.000057 -0.04 110.78 124. A(C 11,C 12,C 13) 107.27 0.000036 0.02 107.29 125. A(C 14,C 12,C 15) 109.42 0.000138 -0.10 109.32 126. A(C 13,C 12,C 15) 108.70 0.000111 0.15 108.85 127. A(C 11,C 12,C 15) 111.20 -0.000224 -0.03 111.17 128. A(C 13,C 12,C 14) 109.37 -0.000121 0.01 109.38 129. A(H 39,C 13,H 41) 107.11 -0.000159 -0.02 107.09 130. A(H 40,C 13,H 41) 107.59 0.000012 -0.00 107.59 131. A(C 12,C 13,H 41) 108.25 0.000272 0.03 108.28 132. A(H 39,C 13,H 40) 108.94 0.000028 -0.02 108.93 133. A(C 12,C 13,H 40) 111.70 -0.000180 0.00 111.70 134. A(C 12,C 13,H 39) 113.00 0.000028 0.00 113.00 135. A(H 43,C 14,H 44) 107.79 -0.000032 0.01 107.79 136. A(H 42,C 14,H 44) 107.51 -0.000060 0.00 107.51 137. A(C 12,C 14,H 44) 109.63 0.000198 0.04 109.68 138. A(H 42,C 14,H 43) 108.29 0.000022 -0.01 108.27 139. A(C 12,C 14,H 43) 111.84 0.000017 -0.01 111.83 140. A(C 12,C 14,H 42) 111.62 -0.000147 -0.03 111.59 141. A(C 16,C 15,H 45) 105.58 0.000329 0.05 105.62 142. A(C 12,C 15,C 16) 115.95 -0.000602 -0.06 115.88 143. A(C 12,C 15,H 45) 108.20 0.000346 -0.46 107.74 144. A(C 8,C 15,H 45) 68.87 -0.000274 1.76 70.63 145. A(C 8,C 15,C 16) 120.95 0.000248 -0.07 120.89 146. A(C 8,C 15,C 12) 121.52 0.000299 -0.19 121.33 147. A(H 46,C 16,H 47) 105.71 0.000154 -0.01 105.70 148. A(C 15,C 16,C 17) 114.89 -0.000315 0.03 114.92 149. A(C 17,C 16,H 47) 110.50 -0.000302 -0.10 110.40 150. A(C 15,C 16,H 47) 108.40 0.000268 0.08 108.48 151. A(C 17,C 16,H 46) 109.42 -0.000225 0.00 109.42 152. A(C 15,C 16,H 46) 107.48 0.000481 0.00 107.48 153. A(C 16,C 17,C 18) 110.65 -0.000280 0.12 110.77 154. A(C 18,C 17,H 49) 110.07 0.000013 -0.04 110.03 155. A(C 16,C 17,H 49) 109.28 0.000175 0.00 109.28 156. A(C 18,C 17,H 48) 109.83 0.000139 -0.06 109.78 157. A(H 48,C 17,H 49) 106.16 -0.000029 -0.03 106.13 158. A(C 16,C 17,H 48) 110.75 -0.000004 -0.00 110.75 159. A(C 6,C 18,C 17) 110.79 -0.000018 0.01 110.80 160. A(C 19,C 18,H 50) 107.43 0.000043 0.04 107.47 161. A(C 17,C 18,H 50) 107.76 0.000090 0.04 107.80 162. A(C 6,C 18,H 50) 106.03 -0.000089 -0.01 106.02 163. A(C 17,C 18,C 19) 112.34 -0.000169 -0.05 112.29 164. A(C 6,C 18,C 19) 112.14 0.000149 -0.03 112.11 165. A(H 51,C 19,H 52) 105.72 -0.000002 -0.01 105.72 166. A(C 18,C 19,H 52) 108.28 -0.000039 -0.01 108.26 167. A(C 2,C 19,H 52) 109.25 0.000026 0.01 109.26 168. A(C 18,C 19,H 51) 109.58 0.000024 -0.01 109.57 169. A(C 2,C 19,H 51) 109.22 0.000004 -0.02 109.20 170. A(C 2,C 19,C 18) 114.42 -0.000012 0.04 114.46 171. A(C 8,H 45,C 15) 62.89 0.000546 -0.74 62.15 172. D(H 22,C 1,C 0,H 20) -179.30 0.000081 -0.00 -179.30 173. D(C 2,C 1,C 0,H 21) 178.56 0.000020 0.04 178.60 174. D(H 22,C 1,C 0,H 21) 0.44 0.000039 -0.01 0.43 175. D(C 2,C 1,C 0,H 20) -1.18 0.000062 0.05 -1.13 176. D(C 3,C 2,C 1,C 0) -73.23 0.000601 0.36 -72.87 0.33 177. D(C 4,C 2,C 1,H 22) -133.70 0.000573 0.42 -133.27 0.36 178. D(C 19,C 2,C 1,C 0) 166.67 0.000655 0.33 167.00 0.31 179. D(C 4,C 2,C 1,C 0) 48.14 0.000594 0.37 48.51 0.33 180. D(C 3,C 2,C 1,H 22) 104.93 0.000580 0.41 105.34 0.36 181. D(H 24,C 3,C 2,C 19) -59.39 -0.000032 0.02 -59.37 182. D(H 24,C 3,C 2,C 4) 60.84 0.000019 0.00 60.85 183. D(H 23,C 3,C 2,C 4) -178.37 0.000030 -0.00 -178.37 184. D(H 23,C 3,C 2,C 1) -57.25 -0.000064 -0.02 -57.27 185. D(H 24,C 3,C 2,C 1) -178.04 -0.000074 -0.01 -178.05 186. D(H 23,C 3,C 2,C 19) 61.40 -0.000022 0.01 61.41 187. D(H 26,C 4,C 2,C 19) 174.83 0.000001 0.12 174.94 188. D(C 5,C 4,C 2,C 1) 171.49 -0.000018 0.09 171.59 189. D(H 26,C 4,C 2,C 3) 53.30 0.000096 0.11 53.41 190. D(H 26,C 4,C 2,C 1) -66.73 0.000001 0.10 -66.63 191. D(C 5,C 4,C 2,C 19) 53.05 -0.000018 0.12 53.16 192. D(C 5,C 4,C 2,C 3) -68.48 0.000076 0.10 -68.37 193. D(H 28,C 5,C 4,H 27) -56.83 -0.000006 -0.03 -56.86 194. D(H 28,C 5,C 4,H 26) 58.54 0.000010 -0.02 58.52 195. D(C 6,C 5,C 4,H 27) 65.19 0.000010 -0.00 65.18 196. D(H 28,C 5,C 4,C 2) -178.98 -0.000003 -0.02 -179.00 197. D(C 6,C 5,C 4,H 26) -179.44 0.000025 0.01 -179.43 198. D(C 6,C 5,C 4,C 2) -56.96 0.000013 0.01 -56.95 199. D(C 8,C 6,C 5,C 4) -179.61 0.000267 0.16 -179.44 200. D(C 7,C 6,C 5,H 29) 170.17 -0.000094 -0.11 170.06 201. D(C 7,C 6,C 5,C 4) -68.04 -0.000101 -0.14 -68.18 202. D(C 7,C 6,C 5,H 28) 52.91 -0.000106 -0.10 52.82 203. D(C 8,C 6,C 5,H 29) 58.61 0.000274 0.19 58.80 204. D(C 8,C 6,C 5,H 28) -58.66 0.000262 0.21 -58.45 205. D(H 31,C 7,C 6,C 8) -42.78 0.000099 0.15 -42.62 206. D(H 31,C 7,C 6,C 5) -163.05 0.000055 0.16 -162.89 207. D(H 30,C 7,C 6,C 18) -162.64 0.000190 0.13 -162.51 208. D(H 30,C 7,C 6,C 8) 78.99 0.000164 0.24 79.23 209. D(H 31,C 7,C 6,C 18) 75.59 0.000125 0.05 75.64 210. D(H 30,C 7,C 6,C 5) -41.28 0.000120 0.24 -41.04 211. D(C 15,C 8,C 6,C 7) 95.16 0.000276 0.06 95.22 212. D(C 15,C 8,C 6,C 5) -147.67 0.000222 -0.07 -147.74 213. D(C 9,C 8,C 6,C 18) 154.04 -0.000039 -0.32 153.71 214. D(C 9,C 8,C 6,C 7) -87.14 -0.000093 -0.51 -87.65 215. D(C 9,C 8,C 6,C 5) 30.02 -0.000147 -0.64 29.38 216. D(C 15,C 8,C 6,C 18) -23.66 0.000330 0.25 -23.41 217. D(H 33,C 9,C 8,H 45) -164.47 0.000070 0.40 -164.07 218. D(H 33,C 9,C 8,C 15) -116.23 -0.000316 -0.92 -117.15 219. D(H 33,C 9,C 8,C 6) 66.04 0.000043 -0.36 65.68 220. D(C 10,C 9,C 8,H 45) -42.00 0.000064 0.43 -41.57 221. D(C 10,C 9,C 8,C 15) 6.25 -0.000322 -0.90 5.35 222. D(C 10,C 9,C 8,C 6) -171.48 0.000037 -0.34 -171.82 223. D(H 35,C 10,C 9,H 33) -166.20 0.000073 0.05 -166.15 224. D(H 35,C 10,C 9,C 8) 74.49 0.000162 0.05 74.54 225. D(C 11,C 10,C 9,H 34) -170.74 0.000017 0.00 -170.73 226. D(C 11,C 10,C 9,H 33) 72.13 -0.000006 0.07 72.20 227. D(C 11,C 10,C 9,C 8) -47.18 0.000083 0.08 -47.10 228. D(H 35,C 10,C 9,H 34) -49.06 0.000097 -0.03 -49.09 229. D(H 37,C 11,C 10,H 35) -177.38 0.000199 0.12 -177.25 230. D(H 37,C 11,C 10,C 9) -56.48 -0.000003 0.11 -56.37 231. D(H 37,C 11,C 10,H 36) 64.57 0.000079 0.09 64.66 232. D(C 12,C 11,C 10,H 36) -174.63 -0.000045 0.10 -174.53 233. D(C 12,C 11,C 10,H 35) -56.57 0.000075 0.13 -56.44 234. D(C 12,C 11,C 10,C 9) 64.33 -0.000127 0.11 64.45 235. D(C 14,C 12,C 11,H 38) -40.02 0.000116 0.25 -39.77 236. D(C 14,C 12,C 11,H 37) -155.69 0.000059 0.24 -155.45 237. D(C 14,C 12,C 11,C 10) 83.80 0.000003 0.26 84.06 238. D(C 13,C 12,C 11,H 38) 79.31 0.000024 0.25 79.56 239. D(C 13,C 12,C 11,H 37) -36.36 -0.000033 0.24 -36.12 240. D(C 13,C 12,C 11,C 10) -156.87 -0.000089 0.26 -156.61 241. D(H 40,C 13,C 12,C 15) -48.38 0.000093 -0.03 -48.41 242. D(H 40,C 13,C 12,C 14) -167.80 -0.000070 0.00 -167.80 243. D(H 40,C 13,C 12,C 11) 71.95 -0.000091 0.03 71.98 244. D(H 39,C 13,C 12,C 15) 74.88 0.000013 -0.04 74.84 245. D(H 39,C 13,C 12,C 14) -44.53 -0.000150 -0.02 -44.55 246. D(H 39,C 13,C 12,C 11) -164.78 -0.000172 0.01 -164.77 247. D(H 43,C 14,C 12,C 15) 67.50 -0.000076 -0.01 67.49 248. D(H 43,C 14,C 12,C 13) -173.53 0.000070 0.12 -173.41 249. D(H 43,C 14,C 12,C 11) -55.47 0.000074 0.12 -55.35 250. D(H 42,C 14,C 12,C 15) -54.00 -0.000012 0.03 -53.96 251. D(H 42,C 14,C 12,C 13) 64.97 0.000134 0.16 65.14 252. D(H 42,C 14,C 12,C 11) -176.97 0.000138 0.17 -176.80 253. D(C 16,C 15,C 12,C 14) 67.44 -0.000026 0.38 67.83 254. D(C 16,C 15,C 12,C 13) -51.94 -0.000027 0.34 -51.60 255. D(C 8,C 15,C 12,C 14) -126.78 -0.000237 -1.10 -127.87 256. D(C 8,C 15,C 12,C 13) 113.84 -0.000238 -1.14 112.70 257. D(C 8,C 15,C 12,C 11) -4.04 -0.000219 -1.23 -5.27 258. D(C 16,C 15,C 8,H 45) -95.96 -0.000163 -1.07 -97.04 259. D(C 16,C 15,C 8,C 9) -174.34 0.000185 -0.02 -174.37 260. D(C 16,C 15,C 8,C 6) 3.32 -0.000187 -0.60 2.72 261. D(C 16,C 15,C 12,C 11) -169.81 -0.000008 0.25 -169.57 262. D(C 12,C 15,C 8,H 45) 98.96 0.000176 0.48 99.44 263. D(C 12,C 15,C 8,C 9) 20.58 0.000525 1.53 22.12 264. D(C 12,C 15,C 8,C 6) -161.75 0.000153 0.96 -160.80 265. D(H 46,C 16,C 15,H 45) 35.84 -0.000216 -1.34 34.50 266. D(H 46,C 16,C 15,C 12) -83.90 -0.000529 -0.75 -84.66 267. D(H 46,C 16,C 15,C 8) 110.23 -0.000328 0.73 110.96 268. D(C 17,C 16,C 15,H 45) -86.19 -0.000077 -1.37 -87.56 269. D(C 17,C 16,C 15,C 12) 154.07 -0.000389 -0.78 153.29 270. D(C 17,C 16,C 15,C 8) -11.80 -0.000188 0.71 -11.09 271. D(H 48,C 17,C 16,H 47) 41.75 0.000106 -0.42 41.33 272. D(H 48,C 17,C 16,H 46) 157.75 -0.000013 -0.49 157.25 273. D(H 48,C 17,C 16,C 15) -81.28 0.000226 -0.47 -81.75 274. D(C 18,C 17,C 16,H 47) 163.79 0.000088 -0.42 163.38 275. D(C 18,C 17,C 16,H 46) -80.21 -0.000032 -0.49 -80.70 276. D(C 18,C 17,C 16,C 15) 40.76 0.000207 -0.46 40.30 277. D(C 19,C 18,C 17,H 49) 50.57 -0.000123 0.18 50.75 278. D(C 19,C 18,C 17,H 48) -65.97 -0.000177 0.28 -65.69 279. D(C 19,C 18,C 17,C 16) 171.46 -0.000078 0.24 171.69 280. D(C 6,C 18,C 17,H 49) 176.86 -0.000070 0.11 176.97 281. D(C 6,C 18,C 17,H 48) 60.31 -0.000124 0.21 60.52 282. D(C 6,C 18,C 17,C 16) -62.26 -0.000025 0.17 -62.09 283. D(C 19,C 18,C 6,C 8) 179.34 -0.000251 -0.12 179.21 284. D(C 19,C 18,C 6,C 7) 67.81 0.000121 0.23 68.04 285. D(C 19,C 18,C 6,C 5) -53.93 0.000041 0.20 -53.73 286. D(C 17,C 18,C 6,C 8) 52.94 -0.000127 -0.04 52.90 287. D(C 17,C 18,C 6,C 7) -58.58 0.000245 0.31 -58.27 288. D(C 17,C 18,C 6,C 5) 179.68 0.000165 0.27 179.95 289. D(C 2,C 19,C 18,H 50) -61.33 0.000008 -0.09 -61.42 290. D(C 2,C 19,C 18,C 17) -179.66 -0.000032 -0.15 -179.81 291. D(C 2,C 19,C 18,C 6) 54.79 0.000008 -0.10 54.69 292. D(H 51,C 19,C 2,C 4) 71.02 0.000039 -0.10 70.92 293. D(H 51,C 19,C 2,C 3) -167.42 0.000017 -0.09 -167.50 294. D(H 51,C 19,C 2,C 1) -48.67 0.000149 -0.06 -48.73 295. D(C 18,C 19,C 2,C 4) -52.22 0.000013 -0.10 -52.32 296. D(C 18,C 19,C 2,C 3) 69.35 -0.000008 -0.08 69.26 297. D(H 51,C 19,C 18,C 6) -68.25 -0.000006 -0.09 -68.34 298. D(C 18,C 19,C 2,C 1) -171.91 0.000123 -0.05 -171.96 299. D(H 51,C 19,C 18,H 50) 175.63 -0.000007 -0.08 175.55 300. D(H 51,C 19,C 18,C 17) 57.30 -0.000047 -0.13 57.16 301. D(C 8,H 45,C 15,C 16) 117.69 0.000142 0.09 117.79 302. D(C 8,H 45,C 15,C 12) -117.57 -0.000187 -0.22 -117.79 303. D(C 15,H 45,C 8,C 9) 119.90 0.000093 0.32 120.22 304. D(C 15,H 45,C 8,C 6) -109.45 0.000010 0.67 -108.78 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 7.081 %) Internal coordinates : 0.000 s ( 0.145 %) B/P matrices and projection : 0.012 s (36.625 %) Hessian update/contruction : 0.002 s ( 5.445 %) Making the step : 0.012 s (38.876 %) Converting the step to Cartesian: 0.001 s ( 2.500 %) Storing new data : 0.000 s ( 0.139 %) Checking convergence : 0.000 s ( 0.132 %) Final printing : 0.003 s ( 9.048 %) Total time : 0.032 s Time for energy+gradient : 69.357 s Time for complete geometry iter : 69.614 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 20 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.654172 -0.215041 -1.325400 C 4.503814 -0.881924 -1.390237 C 3.303861 -0.651564 -0.482186 C 3.632436 -1.213439 0.911946 C 2.977357 0.852217 -0.400539 C 1.665289 1.155222 0.325400 C 0.467111 0.434845 -0.323754 C 0.187212 1.043884 -1.736596 C -0.851181 0.710129 0.344974 C -1.047263 2.024185 1.029064 C -2.330912 2.129272 1.836387 C -3.488453 1.617396 0.999190 C -3.364098 0.120310 0.667832 C -4.194241 -0.137771 -0.602298 C -3.909952 -0.738075 1.815742 C -1.884026 -0.272569 0.389550 C -1.663057 -1.676255 -0.191870 C -0.399787 -1.832494 -1.029211 C 0.763129 -1.084397 -0.393963 C 2.091433 -1.380138 -1.088741 H 5.822769 0.587617 -0.601499 H 6.481079 -0.450874 -1.996957 H 4.402141 -1.683710 -2.130913 H 3.892613 -2.279501 0.843051 H 2.797349 -1.115811 1.622220 H 4.499242 -0.687308 1.335724 H 3.792163 1.383490 0.112629 H 2.941495 1.265566 -1.421255 H 1.506176 2.243186 0.319620 H 1.741606 0.845888 1.381535 H 0.288435 2.137295 -1.711880 H -0.810778 0.796185 -2.124878 H 0.925295 0.651717 -2.447743 H -1.018787 2.782377 0.223132 H -0.156964 2.227819 1.641616 H -2.231478 1.546918 2.768451 H -2.486552 3.171570 2.141841 H -3.520587 2.192655 0.058184 H -4.451516 1.784791 1.501817 H -4.392344 -1.202792 -0.775856 H -3.712302 0.286349 -1.496935 H -5.168650 0.356884 -0.483820 H -3.776032 -1.811319 1.617468 H -3.420983 -0.500204 2.773105 H -4.987063 -0.555634 1.934389 H -1.304206 -0.256235 1.421928 H -1.632405 -2.382983 0.651482 H -2.545785 -1.951891 -0.777780 H -0.563540 -1.466302 -2.054462 H -0.155230 -2.899619 -1.121871 H 0.853246 -1.426749 0.654508 H 2.013313 -1.125250 -2.159447 H 2.265433 -2.467916 -1.052693 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.684836 -0.406369 -2.504643 1 C 6.0000 0 12.011 8.510975 -1.666595 -2.627168 2 C 6.0000 0 12.011 6.243392 -1.231278 -0.911199 3 C 6.0000 0 12.011 6.864310 -2.293067 1.723328 4 C 6.0000 0 12.011 5.626389 1.610457 -0.756909 5 C 6.0000 0 12.011 3.146941 2.183053 0.614916 6 C 6.0000 0 12.011 0.882713 0.821738 -0.611806 7 C 6.0000 0 12.011 0.353780 1.972656 -3.281691 8 C 6.0000 0 12.011 -1.608498 1.341949 0.651906 9 C 6.0000 0 12.011 -1.979040 3.825155 1.944650 10 C 6.0000 0 12.011 -4.404785 4.023741 3.470268 11 C 6.0000 0 12.011 -6.592221 3.056435 1.888196 12 C 6.0000 0 12.011 -6.357225 0.227352 1.262019 13 C 6.0000 0 12.011 -7.925966 -0.260350 -1.138177 14 C 6.0000 0 12.011 -7.388739 -1.394760 3.431256 15 C 6.0000 0 12.011 -3.560294 -0.515081 0.736142 16 C 6.0000 0 12.011 -3.142722 -3.167662 -0.362582 17 C 6.0000 0 12.011 -0.755489 -3.462911 -1.944927 18 C 6.0000 0 12.011 1.442104 -2.049213 -0.744482 19 C 6.0000 0 12.011 3.952236 -2.608084 -2.057423 20 H 1.0000 0 1.008 11.003438 1.110435 -1.136669 21 H 1.0000 0 1.008 12.247465 -0.852029 -3.773703 22 H 1.0000 0 1.008 8.318840 -3.181750 -4.026841 23 H 1.0000 0 1.008 7.355973 -4.307633 1.593136 24 H 1.0000 0 1.008 5.286224 -2.108577 3.065551 25 H 1.0000 0 1.008 8.502335 -1.298824 2.524152 26 H 1.0000 0 1.008 7.166150 2.614416 0.212837 27 H 1.0000 0 1.008 5.558619 2.391573 -2.685783 28 H 1.0000 0 1.008 2.846260 4.239006 0.603994 29 H 1.0000 0 1.008 3.291158 1.598497 2.610722 30 H 1.0000 0 1.008 0.545064 4.038903 -3.234984 31 H 1.0000 0 1.008 -1.532148 1.504572 -4.015438 32 H 1.0000 0 1.008 1.748554 1.231566 -4.625563 33 H 1.0000 0 1.008 -1.925228 5.257930 0.421658 34 H 1.0000 0 1.008 -0.296618 4.209968 3.102205 35 H 1.0000 0 1.008 -4.216883 2.923251 5.231614 36 H 1.0000 0 1.008 -4.698902 5.993398 4.047494 37 H 1.0000 0 1.008 -6.652946 4.143517 0.109953 38 H 1.0000 0 1.008 -8.412146 3.372767 2.838022 39 H 1.0000 0 1.008 -8.300327 -2.272948 -1.466156 40 H 1.0000 0 1.008 -7.015233 0.541121 -2.828797 41 H 1.0000 0 1.008 -9.767333 0.674413 -0.914287 42 H 1.0000 0 1.008 -7.135667 -3.422897 3.056571 43 H 1.0000 0 1.008 -6.464720 -0.945249 5.240409 44 H 1.0000 0 1.008 -9.424183 -1.049996 3.655466 45 H 1.0000 0 1.008 -2.464593 -0.484215 2.687055 46 H 1.0000 0 1.008 -3.084797 -4.503186 1.231123 47 H 1.0000 0 1.008 -4.810837 -3.688539 -1.469791 48 H 1.0000 0 1.008 -1.064936 -2.770909 -3.882371 49 H 1.0000 0 1.008 -0.293342 -5.479485 -2.120029 50 H 1.0000 0 1.008 1.612401 -2.696166 1.236841 51 H 1.0000 0 1.008 3.804611 -2.126414 -4.080763 52 H 1.0000 0 1.008 4.281048 -4.663685 -1.989301 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331262462357 0.00000000 0.00000000 C 2 1 0 1.522337117896 125.18828684 0.00000000 C 3 2 1 1.538593172287 108.47485814 287.13232689 C 3 2 1 1.540983005610 110.26004345 48.51406264 C 5 3 2 1.529810414814 113.58756264 171.58589306 C 6 5 3 1.541419266957 111.97944115 303.04727633 C 7 6 5 1.563776036190 109.73122729 291.81945156 C 7 6 5 1.503619431027 114.12011835 180.55663145 C 9 7 6 1.494379903642 118.66077579 29.39697834 C 10 9 7 1.520054931100 114.50224757 188.17301090 C 11 10 9 1.517503903137 109.13700129 312.88603762 C 12 11 10 1.538353007093 112.67095788 64.42656879 C 13 12 11 1.539146021726 107.29735538 203.38453531 C 13 12 11 1.533779686814 110.77281836 84.05551715 C 9 7 6 1.426342580587 121.50909419 212.24378080 C 16 9 7 1.535320679399 120.91993710 2.77081466 C 17 16 9 1.523613935194 114.91076504 348.83517010 C 18 17 16 1.521697216357 110.71984673 40.33990899 C 19 18 17 1.527931319169 112.29607599 171.69693232 H 1 2 3 1.093945867398 122.20551363 358.87139143 H 1 2 3 1.091046759591 121.10811974 178.60265812 H 2 1 3 1.096265088758 118.64785053 181.82961948 H 4 3 2 1.099512312295 110.35493865 302.73322339 H 4 3 2 1.100631887259 112.97420447 181.95224819 H 4 3 2 1.098978258558 110.06053740 61.29201162 H 5 3 2 1.099773141765 109.82547490 293.36552551 H 5 3 2 1.101818829628 108.89936984 48.99744271 H 6 5 3 1.099552433617 108.51760388 180.99894764 H 6 5 3 1.103146916259 109.84226993 64.33208217 H 8 7 6 1.098364557286 110.54142863 318.95871898 H 8 7 6 1.099137262398 113.19820881 197.10925676 H 8 7 6 1.097402011540 109.02115299 77.47964188 H 10 9 7 1.106884008059 105.40482744 65.68087055 H 10 9 7 1.099690724289 108.15516276 313.84899254 H 11 10 9 1.103524900386 109.63438097 74.53189987 H 11 10 9 1.097228420757 109.47014627 190.65246255 H 12 11 10 1.103380015218 108.47301738 303.62467516 H 12 11 10 1.099156010433 111.38882883 186.64743024 H 14 13 12 1.097104081609 112.99880162 195.22781856 H 14 13 12 1.101144572167 111.70417588 71.98094521 H 14 13 12 1.099178720353 108.28372583 313.68014891 H 15 13 12 1.099590643234 111.58906663 183.20120636 H 15 13 12 1.101007362499 111.82725051 304.65199732 H 15 13 12 1.098876345223 109.67776863 64.17716733 H 16 9 7 1.184172231471 70.31689517 99.82661350 H 17 16 9 1.100748637538 107.50935135 110.87516281 H 17 16 9 1.094748894584 108.47076208 224.75455125 H 18 17 16 1.100932095867 110.75445840 278.27786455 H 18 17 16 1.098704050886 109.29911108 161.70898132 H 19 18 17 1.106624430276 107.79823107 53.51016950 H 20 19 18 1.103395337649 109.57161926 57.16294112 H 20 19 18 1.102195504737 108.26386113 302.32269248 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515721466225 0.00000000 0.00000000 C 2 1 0 2.876800236326 125.18828684 0.00000000 C 3 2 1 2.907519727143 108.47485814 287.13232689 C 3 2 1 2.912035857629 110.26004345 48.51406264 C 5 3 2 2.890922720819 113.58756264 171.58589306 C 6 5 3 2.912860272098 111.97944115 303.04727633 C 7 6 5 2.955108443188 109.73122729 291.81945156 C 7 6 5 2.841428934284 114.12011835 180.55663145 C 9 7 6 2.823968757919 118.66077579 29.39697834 C 10 9 7 2.872487528295 114.50224757 188.17301090 C 11 10 9 2.867666784085 109.13700129 312.88603762 C 12 11 10 2.907065880700 112.67095788 64.42656879 C 13 12 11 2.908564461177 107.29735538 203.38453531 C 13 12 11 2.898423557851 110.77281836 84.05551715 C 9 7 6 2.695396850460 121.50909419 212.24378080 C 16 9 7 2.901335611809 120.91993710 2.77081466 C 17 16 9 2.879213071343 114.91076504 348.83517010 C 18 17 16 2.875590997665 110.71984673 40.33990899 C 19 18 17 2.887371744670 112.29607599 171.69693232 H 1 2 3 2.067258094718 122.20551363 358.87139143 H 1 2 3 2.061779574930 121.10811974 178.60265812 H 2 1 3 2.071640787931 118.64785053 181.82961948 H 4 3 2 2.077777151111 110.35493865 302.73322339 H 4 3 2 2.079892841181 112.97420447 181.95224819 H 4 3 2 2.076767935808 110.06053740 61.29201162 H 5 3 2 2.078270047377 109.82547490 293.36552551 H 5 3 2 2.082135837195 108.89936984 48.99744271 H 6 5 3 2.077852969424 108.51760388 180.99894764 H 6 5 3 2.084645557210 109.84226993 64.33208217 H 8 7 6 2.075608208477 110.54142863 318.95871898 H 8 7 6 2.077068409520 113.19820881 197.10925676 H 8 7 6 2.073789260625 109.02115299 77.47964188 H 10 9 7 2.091707637248 105.40482744 65.68087055 H 10 9 7 2.078114300919 108.15516276 313.84899254 H 11 10 9 2.085359843692 109.63438097 74.53189987 H 11 10 9 2.073461221586 109.47014627 190.65246255 H 12 11 10 2.085086050405 108.47301738 303.62467516 H 12 11 10 2.077103838172 111.38882883 186.64743024 H 14 13 12 2.073226254648 112.99880162 195.22781856 H 14 13 12 2.080861675250 111.70417588 71.98094521 H 14 13 12 2.077146753701 108.28372583 313.68014891 H 15 13 12 2.077925175135 111.58906663 183.20120636 H 15 13 12 2.080602386554 111.82725051 304.65199732 H 15 13 12 2.076575347516 109.67776863 64.17716733 H 16 9 7 2.237761212874 70.31689517 99.82661350 H 17 16 9 2.080113467234 107.50935135 110.87516281 H 17 16 9 2.068775596177 108.47076208 224.75455125 H 18 17 16 2.080460153233 110.75445840 278.27786455 H 18 17 16 2.076249758404 109.29911108 161.70898132 H 19 18 17 2.091217106328 107.79823107 53.51016950 H 20 19 18 2.085115005602 109.57161926 57.16294112 H 20 19 18 2.082847649993 108.26386113 302.32269248 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19155 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43554 la=0 lb=0: 6651 shell pairs la=1 lb=0: 7326 shell pairs la=1 lb=1: 2040 shell pairs la=2 lb=0: 1945 shell pairs la=2 lb=1: 1049 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.842217309831 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.680e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554457 Total number of batches ... 8688 Average number of points per batch ... 63 Average number of grid points per atom ... 10461 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57774 Total number of batches ... 482 Average number of points per batch ... 119 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124914 Total number of batches ... 1002 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243068 Total number of batches ... 1923 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7704486249219826 0.00e+00 4.55e-05 2.52e-03 5.37e-03 0.700 7.3 2 -780.7705485671660881 -9.99e-05 3.99e-05 1.94e-03 4.32e-03 0.700 2.4 ***Turning on AO-DIIS*** 3 -780.7706313831820353 -8.28e-05 3.47e-05 1.35e-03 3.34e-03 0.700 2.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -780.7706959430527149 -6.46e-05 9.05e-05 3.32e-03 2.45e-03 2.4 *** Restarting incremental Fock matrix formation *** 5 -780.7708768467284699 -1.81e-04 1.36e-05 6.25e-04 2.02e-04 7.2 6 -780.7708788690204074 -2.02e-06 1.07e-05 5.26e-04 4.93e-05 3.8 7 -780.7708790845588283 -2.16e-07 3.33e-06 2.14e-04 3.10e-05 3.7 8 -780.7708792101705058 -1.26e-07 7.45e-07 3.64e-05 4.94e-06 3.1 9 -780.7708792189298492 -8.76e-09 2.99e-07 1.82e-05 2.45e-06 2.4 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.725 sec) Old exchange energy : -62.126233885 Eh New exchange energy : -62.126200676 Eh Exchange energy change after final integration : 0.000033208 Eh Total energy after final integration : -780.770846011 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77084601059209 Eh -21245.85484 eV Components: Nuclear Repulsion : 1735.84221730983131 Eh 47234.66810 eV Electronic Energy : -2516.61309652876116 Eh -68480.52384 eV One Electron Energy: -4480.72296033362727 Eh -121926.67038 eV Two Electron Energy: 1964.10986380486634 Eh 53446.14654 eV Virial components: Potential Energy : -1551.98817848797898 Eh -42231.74536 eV Kinetic Energy : 771.21733247738700 Eh 20985.89052 eV Virial Ratio : 2.01238757627829 DFT components: N(Alpha) : 76.000005607845 electrons N(Beta) : 76.000005607845 electrons N(Total) : 152.000011215690 electrons E(XC) : -58.015366075136 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 8.7593e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8171e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.9947e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.4476e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.4492e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.0402e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 43 sec Finished LeanSCF after 44.9 sec Maximum memory used throughout the entire LEANSCF-calculation: 101.8 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1606, 0.0003, -0.0490) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.770846010592 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.3 sec) XC gradient ... done ( 5.2 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000275513 -0.000541974 0.000525892 2 C : -0.000200910 0.000406212 -0.000656032 3 C : 0.000022321 -0.000486439 0.000460497 4 C : 0.000045120 0.000321835 0.000090883 5 C : -0.000148241 0.000111983 -0.000375291 6 C : 0.000061319 0.000110436 0.000063152 7 C : -0.000342014 -0.000595096 0.001369202 8 C : -0.000670244 0.000199479 -0.000126206 9 C : -0.003188741 -0.003055123 0.000569519 10 C : -0.000437435 -0.001722137 0.000667244 11 C : -0.000060282 0.000086962 -0.000189201 12 C : 0.000133259 -0.000418868 -0.000328212 13 C : -0.000369697 -0.000013389 -0.000809282 14 C : -0.000190294 0.000218463 0.000428247 15 C : -0.000237223 0.000327189 -0.000365104 16 C : 0.005600398 0.003507202 0.005707352 17 C : -0.000510506 -0.001152122 0.000123322 18 C : -0.000567513 -0.000152338 -0.000267872 19 C : -0.000015162 0.000089590 0.000204120 20 C : 0.000047332 -0.000217784 0.000306176 21 H : -0.000005861 0.000003455 0.000127956 22 H : -0.000011270 0.000026632 -0.000020915 23 H : -0.000145420 0.000338603 -0.000409564 24 H : -0.000024558 0.000015255 -0.000011730 25 H : 0.000010581 0.000047658 0.000019452 26 H : 0.000002252 -0.000000028 -0.000005465 27 H : 0.000062855 0.000008320 -0.000051553 28 H : 0.000013858 0.000025185 0.000014410 29 H : -0.000020306 0.000010362 0.000043610 30 H : 0.000050018 -0.000066119 -0.000069767 31 H : 0.000156653 -0.000013420 -0.000042642 32 H : -0.000016855 0.000152002 0.000040008 33 H : 0.000034159 -0.000108558 0.000130488 34 H : 0.000088683 0.000094709 -0.000224297 35 H : 0.000208176 -0.000120690 -0.000013598 36 H : 0.000326446 0.000153198 0.000072827 37 H : -0.000030782 -0.000034353 0.000139460 38 H : 0.000008294 -0.000176795 -0.000158826 39 H : 0.000040546 0.000004795 0.000079963 40 H : 0.000062021 -0.000026708 -0.000070909 41 H : 0.000047931 0.000057557 0.000064351 42 H : -0.000076394 -0.000116117 -0.000126885 43 H : 0.000118676 -0.000052148 -0.000030186 44 H : -0.000020220 0.000040091 0.000046710 45 H : -0.000046700 -0.000081511 0.000084158 46 H : -0.000937690 0.002791519 -0.006456226 47 H : 0.000664273 -0.000045318 -0.000282135 48 H : 0.000167658 -0.000172344 -0.000185123 49 H : -0.000117563 0.000175465 0.000076683 50 H : 0.000102648 0.000054614 -0.000164557 51 H : 0.000007169 0.000100134 -0.000006636 52 H : 0.000059339 -0.000108209 -0.000010285 53 H : -0.000025621 -0.000001318 0.000002819 Difference to translation invariance: : -0.0000000001 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0001557859 -0.0000336414 0.0003645974 Norm of the Cartesian gradient ... 0.0126661071 RMS gradient ... 0.0010044876 MAX gradient ... 0.0064562261 ------- TIMINGS ------- Total SCF gradient time .... 23.281 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.151 sec ( 0.6%) RI-J Coulomb gradient .... 0.689 sec ( 3.0%) COSX gradient .... 17.254 sec ( 74.1%) XC gradient .... 5.185 sec ( 22.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.0 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.770846011 Eh Current gradient norm .... 0.012666107 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002619789 -0.002070521 0.001297246 0.002106519 0.002827414 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00261979 and components: 1. 0.00029614 2. -0.00530067 3. 0.00134173 4. -0.00353039 5. 0.00112606 6. 0.00262502 7. -0.02331006 8. 0.04211914 9. 0.02204262 10. 0.00042489 11. -0.00255963 12. -0.00161818 13. 0.00430240 14. 0.00490742 15. -0.02874089 16. -0.02585324 17. -0.01616963 18. -0.00274818 19. -0.00063513 20. -0.00262508 21. -0.00119904 22. 0.00210100 23. -0.00147466 24. -0.00005940 25. 0.00078418 26. 0.00055780 27. 0.00034267 28. -0.00007213 29. -0.00001701 30. -0.00047929 31. -0.00048484 32. 0.00097509 33. 0.00130158 34. -0.00043531 35. -0.00073716 36. -0.00292873 37. -0.00569890 38. -0.00012282 39. 0.00015447 40. -0.00061766 41. -0.00000149 42. 0.00012957 43. -0.00075024 44. -0.00060986 45. -0.00089161 46. -0.00032008 47. -0.00013191 48. 0.11129368 49. -0.38314068 50. 0.00206055 51. 0.00072553 52. -0.00093818 53. -0.00010876 54. 0.00229745 55. -0.00069596 56. 0.00021154 57. 0.00007425 58. -0.00271896 59. 0.00265681 60. -0.01299016 61. 0.01285123 62. -0.00045599 63. 0.00374777 64. -0.00227296 65. 0.01566800 66. -0.01121369 67. 0.00044221 68. -0.00627965 69. 0.00337352 70. 0.00074706 71. -0.00115171 72. 0.00235162 73. -0.00426707 74. -0.00089108 75. -0.00705300 76. 0.00076846 77. 0.00227977 78. 0.00221793 79. 0.00013938 80. 0.00161302 81. -0.00115833 82. 0.00299198 83. -0.00608736 84. 0.00098295 85. 0.00345566 86. -0.00036068 87. -0.01580445 88. 0.00672167 89. -0.01259282 90. 0.04607689 91. -0.02064990 92. 0.00122164 93. -0.01149744 94. 0.01957297 95. -0.00465189 96. -0.01133733 97. 0.00330206 98. 0.00433410 99. -0.00954200 100. 0.11769531 101. 0.05178474 102. -0.10689559 103. -0.00802056 104. 0.02051159 105. -0.00522553 106. -0.01444201 107. 0.01581418 108. 0.01126093 109. -0.00266505 110. -0.00188761 111. 0.00772618 112. -0.00355456 113. -0.00166353 114. -0.00040440 115. -0.00016825 116. -0.00227332 117. 0.00213206 118. 0.00165118 119. -0.00430813 120. -0.00177627 121. -0.00263271 122. 0.00489837 123. 0.00269384 124. -0.00264273 125. 0.01192767 126. -0.01350523 127. 0.00454038 128. -0.00378333 129. 0.00288989 130. 0.00058765 131. -0.00434661 132. 0.00256084 133. 0.00058026 134. -0.00211365 135. -0.00111132 136. -0.00129598 137. -0.00667741 138. 0.00161119 139. 0.00326161 140. 0.00395828 141. -0.01111683 142. 0.00840987 143. 0.04557973 144. -0.21021753 145. 0.01118130 146. 0.02872867 147. 0.00007173 148. 0.00278920 149. 0.00983851 150. -0.01377140 151. 0.00421370 152. -0.00373573 153. -0.00964008 154. 0.00513552 155. -0.00224249 156. 0.00353045 157. 0.00391329 158. -0.00002927 159. -0.00168087 160. -0.00395704 161. -0.00328600 162. 0.00234672 163. 0.00340964 164. 0.00275814 165. 0.00127779 166. 0.00121938 167. -0.00200087 168. 0.00095461 169. 0.00228559 170. -0.00340428 171. 0.09252222 172. -0.00230979 173. -0.02071405 174. 0.00116993 175. -0.02419377 176. -0.22976971 177. -0.25124428 178. -0.22026822 179. -0.23008102 180. -0.25093298 181. 0.00266910 182. 0.00616963 183. 0.00576115 184. 0.01648719 185. 0.01689568 186. 0.00226061 187. -0.02351437 188. -0.01388371 189. -0.02507638 190. -0.01978802 191. -0.01761005 192. -0.01917206 193. 0.00753784 194. 0.00561617 195. 0.00383925 196. 0.00484803 197. 0.00191758 198. 0.00114944 199. -0.02989840 200. 0.01038434 201. 0.01597054 202. 0.00943999 203. -0.03548459 204. -0.03642895 205. -0.03997544 206. -0.04085522 207. -0.03775587 208. -0.05159228 209. -0.02613903 210. -0.05247206 211. -0.00532690 212. 0.01456707 213. 0.02910391 214. 0.05674720 215. 0.07664117 216. -0.03297019 217. -0.03076746 218. 0.13365429 219. 0.07356694 220. -0.03867154 221. 0.12575021 222. 0.06566286 223. -0.01187143 224. -0.00380427 225. -0.00627272 226. -0.01512527 227. -0.00705811 228. -0.00301888 229. -0.02019712 230. -0.01809149 231. -0.01572035 232. -0.01430849 233. -0.01878526 234. -0.01667963 235. -0.04452884 236. -0.04272722 237. -0.04847969 238. -0.04919266 239. -0.04739105 240. -0.05314351 241. 0.00671946 242. 0.00252621 243. 0.00298239 244. 0.00895747 245. 0.00476422 246. 0.00522041 247. -0.00557054 248. -0.01713122 249. -0.02110335 250. -0.01278443 251. -0.02434512 252. -0.02831725 253. -0.02406169 254. -0.01847609 255. 0.17098980 256. 0.17657540 257. 0.18552766 258. 0.13425953 259. -0.01839319 260. 0.04356357 261. -0.00952384 262. -0.07114424 263. -0.22379696 264. -0.16184021 265. 0.21959186 266. 0.16486084 267. -0.03222281 268. 0.21514181 269. 0.16041079 270. -0.03667286 271. 0.01331271 272. 0.02149376 273. 0.02170167 274. 0.01117204 275. 0.01935309 276. 0.01956099 277. -0.01392897 278. -0.02373561 279. -0.01964155 280. -0.00899315 281. -0.01879979 282. -0.01470572 283. 0.02475613 284. -0.02817568 285. -0.02322534 286. 0.01945039 287. -0.03348142 288. -0.02853109 289. 0.01105609 290. 0.01561743 291. 0.01301305 292. 0.01243640 293. 0.01232890 294. -0.00488508 295. 0.01185031 296. 0.01174280 297. 0.01171991 298. -0.00547117 299. 0.00976295 300. 0.01432429 301. -0.01391999 302. 0.01564908 303. -0.05604614 304. -0.09872296 Lambda that maximizes along the TS mode: 0.00003575 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00047119 step = -0.05159933 In cycle 2: lambdaN = -0.00021633 step = -0.00025486 In cycle 3: lambdaN = -0.00021068 step = -0.00000566 In cycle 4: lambdaN = -0.00021068 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0517 fct2 99990.0521 fct3 0.0000 lambda1 -0.0521 lambda2 -99990.0521 Using lambda anyway Hessian diagonal increased by 0.0023 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00034927 and components: 1. 0.00029614 2. -0.00530067 3. 0.00134173 4. -0.00353039 5. 0.00112606 6. 0.00262502 7. -0.02331006 8. 0.04211914 9. 0.02204262 10. 0.00042489 11. -0.00255963 12. -0.00161818 13. 0.00430240 14. 0.00490742 15. -0.02874089 16. -0.02585324 17. -0.01616963 18. -0.00274818 19. -0.00063513 20. -0.00262508 21. -0.00119904 22. 0.00210100 23. -0.00147466 24. -0.00005940 25. 0.00078418 26. 0.00055780 27. 0.00034267 28. -0.00007213 29. -0.00001701 30. -0.00047929 31. -0.00048484 32. 0.00097509 33. 0.00130158 34. -0.00043531 35. -0.00073716 36. -0.00292873 37. -0.00569890 38. -0.00012282 39. 0.00015447 40. -0.00061766 41. -0.00000149 42. 0.00012957 43. -0.00075024 44. -0.00060986 45. -0.00089161 46. -0.00032008 47. -0.00013191 48. 0.11129368 49. -0.38314068 50. 0.00206055 51. 0.00072553 52. -0.00093818 53. -0.00010876 54. 0.00229745 55. -0.00069596 56. 0.00021154 57. 0.00007425 58. -0.00271896 59. 0.00265681 60. -0.01299016 61. 0.01285123 62. -0.00045599 63. 0.00374777 64. -0.00227296 65. 0.01566800 66. -0.01121369 67. 0.00044221 68. -0.00627965 69. 0.00337352 70. 0.00074706 71. -0.00115171 72. 0.00235162 73. -0.00426707 74. -0.00089108 75. -0.00705300 76. 0.00076846 77. 0.00227977 78. 0.00221793 79. 0.00013938 80. 0.00161302 81. -0.00115833 82. 0.00299198 83. -0.00608736 84. 0.00098295 85. 0.00345566 86. -0.00036068 87. -0.01580445 88. 0.00672167 89. -0.01259282 90. 0.04607689 91. -0.02064990 92. 0.00122164 93. -0.01149744 94. 0.01957297 95. -0.00465189 96. -0.01133733 97. 0.00330206 98. 0.00433410 99. -0.00954200 100. 0.11769531 101. 0.05178474 102. -0.10689559 103. -0.00802056 104. 0.02051159 105. -0.00522553 106. -0.01444201 107. 0.01581418 108. 0.01126093 109. -0.00266505 110. -0.00188761 111. 0.00772618 112. -0.00355456 113. -0.00166353 114. -0.00040440 115. -0.00016825 116. -0.00227332 117. 0.00213206 118. 0.00165118 119. -0.00430813 120. -0.00177627 121. -0.00263271 122. 0.00489837 123. 0.00269384 124. -0.00264273 125. 0.01192767 126. -0.01350523 127. 0.00454038 128. -0.00378333 129. 0.00288989 130. 0.00058765 131. -0.00434661 132. 0.00256084 133. 0.00058026 134. -0.00211365 135. -0.00111132 136. -0.00129598 137. -0.00667741 138. 0.00161119 139. 0.00326161 140. 0.00395828 141. -0.01111683 142. 0.00840987 143. 0.04557973 144. -0.21021753 145. 0.01118130 146. 0.02872867 147. 0.00007173 148. 0.00278920 149. 0.00983851 150. -0.01377140 151. 0.00421370 152. -0.00373573 153. -0.00964008 154. 0.00513552 155. -0.00224249 156. 0.00353045 157. 0.00391329 158. -0.00002927 159. -0.00168087 160. -0.00395704 161. -0.00328600 162. 0.00234672 163. 0.00340964 164. 0.00275814 165. 0.00127779 166. 0.00121938 167. -0.00200087 168. 0.00095461 169. 0.00228559 170. -0.00340428 171. 0.09252222 172. -0.00230979 173. -0.02071405 174. 0.00116993 175. -0.02419377 176. -0.22976971 177. -0.25124428 178. -0.22026822 179. -0.23008102 180. -0.25093298 181. 0.00266910 182. 0.00616963 183. 0.00576115 184. 0.01648719 185. 0.01689568 186. 0.00226061 187. -0.02351437 188. -0.01388371 189. -0.02507638 190. -0.01978802 191. -0.01761005 192. -0.01917206 193. 0.00753784 194. 0.00561617 195. 0.00383925 196. 0.00484803 197. 0.00191758 198. 0.00114944 199. -0.02989840 200. 0.01038434 201. 0.01597054 202. 0.00943999 203. -0.03548459 204. -0.03642895 205. -0.03997544 206. -0.04085522 207. -0.03775587 208. -0.05159228 209. -0.02613903 210. -0.05247206 211. -0.00532690 212. 0.01456707 213. 0.02910391 214. 0.05674720 215. 0.07664117 216. -0.03297019 217. -0.03076746 218. 0.13365429 219. 0.07356694 220. -0.03867154 221. 0.12575021 222. 0.06566286 223. -0.01187143 224. -0.00380427 225. -0.00627272 226. -0.01512527 227. -0.00705811 228. -0.00301888 229. -0.02019712 230. -0.01809149 231. -0.01572035 232. -0.01430849 233. -0.01878526 234. -0.01667963 235. -0.04452884 236. -0.04272722 237. -0.04847969 238. -0.04919266 239. -0.04739105 240. -0.05314351 241. 0.00671946 242. 0.00252621 243. 0.00298239 244. 0.00895747 245. 0.00476422 246. 0.00522041 247. -0.00557054 248. -0.01713122 249. -0.02110335 250. -0.01278443 251. -0.02434512 252. -0.02831725 253. -0.02406169 254. -0.01847609 255. 0.17098980 256. 0.17657540 257. 0.18552766 258. 0.13425953 259. -0.01839319 260. 0.04356357 261. -0.00952384 262. -0.07114424 263. -0.22379696 264. -0.16184021 265. 0.21959186 266. 0.16486084 267. -0.03222281 268. 0.21514181 269. 0.16041079 270. -0.03667286 271. 0.01331271 272. 0.02149376 273. 0.02170167 274. 0.01117204 275. 0.01935309 276. 0.01956099 277. -0.01392897 278. -0.02373561 279. -0.01964155 280. -0.00899315 281. -0.01879979 282. -0.01470572 283. 0.02475613 284. -0.02817568 285. -0.02322534 286. 0.01945039 287. -0.03348142 288. -0.02853109 289. 0.01105609 290. 0.01561743 291. 0.01301305 292. 0.01243640 293. 0.01232890 294. -0.00488508 295. 0.01185031 296. 0.01174280 297. 0.01171991 298. -0.00547117 299. 0.00976295 300. 0.01432429 301. -0.01391999 302. 0.01564908 303. -0.05604614 304. -0.09872296 Lambda that maximizes along the TS mode: 0.00017953 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00021200 step = 0.00021200 In cycle 2: lambdaN = -0.00062889 step = 0.00041689 In cycle 3: lambdaN = -0.00121791 step = 0.00058902 In cycle 4: lambdaN = -0.00153406 step = 0.00031615 In cycle 5: lambdaN = -0.00156427 step = 0.00003020 In cycle 6: lambdaN = -0.00156445 step = 0.00000018 In cycle 7: lambdaN = -0.00156445 step = 0.00000000 Lambda that minimizes along all other modes: -0.00156445 Calculated stepsize too large ( 0.8801 > 0.1000). Scaled with 0.1136. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0057353933 Transforming coordinates: Iter 0: RMS(Cart)= 0.0196124175 RMS(Int)= 0.3601661565 done Storing new coordinates .... done The predicted energy change is .... 0.073811919 Previously predicted energy change .... 0.121179906 Actually observed energy change .... 0.000030418 Ratio of predicted to observed change .... 0.000251011 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000304175 0.0000050000 NO RMS gradient 0.0004319332 0.0001000000 NO MAX gradient 0.0041740620 0.0003000000 NO RMS step 0.0057353933 0.0020000000 NO MAX step 0.0340852615 0.0040000000 NO ........................................................ Max(Bonds) 0.0180 Max(Angles) 1.64 Max(Dihed) 1.43 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3313 -0.000005 0.0000 1.3313 2. B(C 2,C 1) 1.5223 0.000154 -0.0002 1.5221 3. B(C 3,C 2) 1.5386 -0.000049 0.0000 1.5386 4. B(C 4,C 2) 1.5410 0.000059 -0.0002 1.5408 5. B(C 5,C 4) 1.5298 0.000102 -0.0001 1.5297 6. B(C 6,C 5) 1.5414 0.000216 -0.0002 1.5412 7. B(C 7,C 6) 1.5638 0.000176 0.0013 1.5651 8. B(C 8,C 6) 1.5036 -0.000976 -0.0027 1.5010 9. B(C 9,C 8) 1.4944 -0.001161 -0.0015 1.4929 10. B(C 10,C 9) 1.5201 -0.000402 0.0000 1.5201 11. B(C 11,C 10) 1.5175 0.000034 0.0001 1.5176 12. B(C 12,C 11) 1.5384 -0.000766 0.0002 1.5385 13. B(C 13,C 12) 1.5391 -0.000182 -0.0003 1.5389 14. B(C 14,C 12) 1.5338 -0.000265 -0.0002 1.5336 15. B(C 15,C 8) 1.4263 -0.003098 0.0026 1.4289 16. B(C 15,C 12) 1.5564 0.000338 0.0018 1.5582 17. B(C 16,C 15) 1.5353 0.001339 0.0008 1.5362 18. B(C 17,C 16) 1.5236 -0.000718 0.0003 1.5239 19. B(C 18,C 17) 1.5217 -0.000134 -0.0000 1.5217 20. B(C 18,C 6) 1.5494 -0.000102 0.0002 1.5496 21. B(C 19,C 18) 1.5279 -0.000113 0.0001 1.5280 22. B(C 19,C 2) 1.5391 -0.000183 0.0000 1.5391 23. B(H 20,C 0) 1.0939 0.000085 -0.0001 1.0939 24. B(H 21,C 0) 1.0910 -0.000001 -0.0000 1.0910 25. B(H 22,C 1) 1.0963 0.000044 0.0000 1.0963 26. B(H 23,C 3) 1.0995 -0.000018 0.0000 1.0995 27. B(H 24,C 3) 1.1006 0.000009 0.0000 1.1006 28. B(H 25,C 3) 1.0990 -0.000002 0.0000 1.0990 29. B(H 26,C 4) 1.0998 0.000027 -0.0000 1.0998 30. B(H 27,C 4) 1.1018 -0.000005 0.0000 1.1019 31. B(H 28,C 5) 1.0996 0.000012 0.0000 1.0996 32. B(H 29,C 5) 1.1031 -0.000044 -0.0000 1.1031 33. B(H 30,C 7) 1.0984 0.000001 -0.0001 1.0983 34. B(H 31,C 7) 1.0991 -0.000034 0.0000 1.0992 35. B(H 32,C 7) 1.0974 -0.000023 0.0001 1.0975 36. B(H 33,C 9) 1.1069 0.000230 0.0002 1.1071 37. B(H 34,C 9) 1.0997 0.000140 0.0003 1.1000 38. B(H 35,C 10) 1.1035 0.000011 -0.0000 1.1035 39. B(H 36,C 10) 1.0972 0.000011 -0.0000 1.0972 40. B(H 37,C 11) 1.1034 0.000043 0.0000 1.1034 41. B(H 38,C 11) 1.0992 0.000002 0.0000 1.0992 42. B(H 39,C 13) 1.0971 0.000024 0.0000 1.0971 43. B(H 40,C 13) 1.1011 -0.000008 0.0000 1.1012 44. B(H 41,C 13) 1.0992 0.000003 0.0000 1.0992 45. B(H 42,C 14) 1.0996 0.000070 0.0000 1.0996 46. B(H 43,C 14) 1.1010 0.000040 0.0000 1.1010 47. B(H 44,C 14) 1.0989 0.000042 0.0000 1.0989 48. B(H 45,C 15) 1.1842 -0.003819 -0.0069 1.1773 49. B(H 45,C 8) 1.5162 -0.004174 0.0180 1.5343 0.38 50. B(H 46,C 16) 1.1007 -0.000170 -0.0001 1.1006 51. B(H 47,C 16) 1.0947 0.000008 -0.0000 1.0947 52. B(H 48,C 17) 1.1009 0.000006 0.0000 1.1010 53. B(H 49,C 17) 1.0987 -0.000017 0.0000 1.0987 54. B(H 50,C 18) 1.1066 -0.000037 -0.0001 1.1065 55. B(H 51,C 19) 1.1034 -0.000019 0.0000 1.1034 56. B(H 52,C 19) 1.1022 -0.000003 -0.0000 1.1022 57. A(H 20,C 0,H 21) 116.69 0.000033 -0.00 116.68 58. A(C 1,C 0,H 21) 121.11 0.000039 -0.01 121.10 59. A(C 1,C 0,H 20) 122.21 -0.000072 0.01 122.22 60. A(C 2,C 1,H 22) 116.14 0.000226 -0.06 116.08 61. A(C 0,C 1,C 2) 125.19 -0.000312 0.06 125.25 62. A(C 0,C 1,H 22) 118.65 0.000085 -0.00 118.65 63. A(C 4,C 2,C 19) 108.42 0.000093 -0.01 108.41 64. A(C 3,C 2,C 4) 110.71 -0.000008 0.01 110.72 65. A(C 1,C 2,C 4) 110.26 -0.000141 0.05 110.31 66. A(C 1,C 2,C 3) 108.47 0.000143 -0.05 108.43 67. A(C 3,C 2,C 19) 110.64 -0.000108 0.02 110.66 68. A(C 1,C 2,C 19) 108.31 0.000017 -0.03 108.29 69. A(H 24,C 3,H 25) 107.89 0.000008 0.02 107.90 70. A(H 23,C 3,H 25) 107.56 -0.000005 0.00 107.56 71. A(H 23,C 3,H 24) 107.82 0.000017 -0.01 107.80 72. A(C 2,C 3,H 23) 110.35 -0.000027 0.00 110.36 73. A(C 2,C 3,H 25) 110.06 -0.000005 -0.01 110.05 74. A(C 2,C 3,H 24) 112.97 0.000012 0.01 112.98 75. A(C 5,C 4,H 26) 108.56 0.000067 -0.03 108.53 76. A(C 2,C 4,H 27) 108.90 0.000046 -0.00 108.90 77. A(C 2,C 4,C 5) 113.59 -0.000122 -0.02 113.57 78. A(C 2,C 4,H 26) 109.83 0.000021 0.02 109.85 79. A(C 5,C 4,H 27) 109.72 0.000019 0.02 109.73 80. A(H 26,C 4,H 27) 105.97 -0.000026 0.01 105.98 81. A(C 6,C 5,H 28) 110.35 0.000001 0.00 110.35 82. A(C 4,C 5,C 6) 111.98 0.000072 0.01 111.99 83. A(C 4,C 5,H 28) 108.52 -0.000041 0.03 108.55 84. A(C 4,C 5,H 29) 109.84 -0.000029 -0.01 109.83 85. A(C 6,C 5,H 29) 109.02 -0.000023 -0.03 108.99 86. A(H 28,C 5,H 29) 107.01 0.000017 -0.00 107.00 87. A(C 5,C 6,C 18) 109.20 -0.000158 0.10 109.30 88. A(C 7,C 6,C 18) 112.03 0.000060 -0.04 111.99 89. A(C 8,C 6,C 18) 111.54 0.000232 0.07 111.61 90. A(C 7,C 6,C 8) 100.00 -0.000424 -0.28 99.72 91. A(C 5,C 6,C 8) 114.12 0.000164 0.12 114.24 92. A(C 5,C 6,C 7) 109.73 0.000122 -0.00 109.73 93. A(H 30,C 7,H 32) 107.96 0.000118 0.08 108.04 94. A(C 6,C 7,H 32) 109.02 -0.000268 -0.13 108.89 95. A(H 30,C 7,H 31) 108.42 -0.000028 0.03 108.45 96. A(C 6,C 7,H 31) 113.20 0.000093 0.07 113.27 97. A(C 6,C 7,H 30) 110.54 0.000051 -0.02 110.52 98. A(H 31,C 7,H 32) 107.53 0.000038 -0.02 107.51 99. A(C 6,C 8,C 15) 121.51 0.000177 0.05 121.56 100. A(C 15,C 8,H 45) 47.34 -0.000330 -0.90 46.44 101. A(C 9,C 8,H 45) 101.31 -0.000108 -0.26 101.05 102. A(C 6,C 8,H 45) 117.46 0.000163 0.69 118.15 103. A(C 6,C 8,C 9) 118.66 -0.000120 0.06 118.73 104. A(C 9,C 8,C 15) 119.77 -0.000074 -0.14 119.63 105. A(C 8,C 9,C 10) 114.50 0.000438 0.05 114.55 106. A(C 10,C 9,H 34) 112.03 0.000132 0.10 112.12 107. A(H 33,C 9,H 34) 104.95 -0.000018 -0.11 104.84 108. A(C 8,C 9,H 34) 108.16 -0.000283 -0.05 108.11 109. A(C 10,C 9,H 33) 111.17 -0.000069 0.01 111.18 110. A(C 8,C 9,H 33) 105.40 -0.000262 -0.02 105.38 111. A(C 9,C 10,C 11) 109.14 -0.000405 -0.04 109.10 112. A(C 11,C 10,H 36) 111.46 0.000133 0.02 111.48 113. A(H 35,C 10,H 36) 106.20 -0.000144 0.02 106.22 114. A(C 9,C 10,H 36) 109.47 0.000232 -0.01 109.46 115. A(C 11,C 10,H 35) 110.90 0.000359 -0.01 110.88 116. A(C 9,C 10,H 35) 109.63 -0.000165 0.02 109.65 117. A(C 10,C 11,C 12) 112.67 -0.000369 -0.01 112.66 118. A(H 37,C 11,H 38) 106.56 0.000072 -0.02 106.55 119. A(C 12,C 11,H 38) 108.51 0.000091 0.02 108.54 120. A(C 10,C 11,H 38) 111.39 0.000029 0.01 111.40 121. A(C 12,C 11,H 37) 109.03 -0.000094 0.02 109.05 122. A(C 10,C 11,H 37) 108.47 0.000291 -0.03 108.44 123. A(C 11,C 12,C 14) 110.77 0.000042 -0.03 110.74 124. A(C 11,C 12,C 13) 107.30 0.000061 0.02 107.32 125. A(C 14,C 12,C 15) 109.33 0.000166 -0.10 109.23 126. A(C 13,C 12,C 15) 108.85 0.000066 0.13 108.97 127. A(C 11,C 12,C 15) 111.16 -0.000208 -0.03 111.14 128. A(C 13,C 12,C 14) 109.38 -0.000131 0.02 109.40 129. A(H 39,C 13,H 41) 107.09 -0.000157 -0.02 107.07 130. A(H 40,C 13,H 41) 107.59 0.000017 -0.00 107.59 131. A(C 12,C 13,H 41) 108.28 0.000284 0.03 108.31 132. A(H 39,C 13,H 40) 108.93 0.000034 -0.02 108.91 133. A(C 12,C 13,H 40) 111.70 -0.000165 0.00 111.71 134. A(C 12,C 13,H 39) 113.00 -0.000010 0.00 113.00 135. A(H 43,C 14,H 44) 107.79 -0.000026 0.01 107.80 136. A(H 42,C 14,H 44) 107.51 -0.000061 0.01 107.52 137. A(C 12,C 14,H 44) 109.68 0.000198 0.04 109.72 138. A(H 42,C 14,H 43) 108.27 0.000029 -0.01 108.27 139. A(C 12,C 14,H 43) 111.83 0.000013 -0.02 111.81 140. A(C 12,C 14,H 42) 111.59 -0.000154 -0.02 111.57 141. A(C 16,C 15,H 45) 105.80 0.000340 0.02 105.83 142. A(C 12,C 15,C 16) 115.81 -0.000805 -0.05 115.76 143. A(C 12,C 15,H 45) 107.83 0.000322 -0.43 107.41 144. A(C 8,C 15,H 45) 70.32 -0.000152 1.64 71.95 145. A(C 8,C 15,C 16) 120.92 0.000333 -0.07 120.85 146. A(C 8,C 15,C 12) 121.35 0.000401 -0.20 121.16 147. A(H 46,C 16,H 47) 105.71 0.000158 -0.02 105.70 148. A(C 15,C 16,C 17) 114.91 -0.000310 0.03 114.94 149. A(C 17,C 16,H 47) 110.40 -0.000337 -0.09 110.31 150. A(C 15,C 16,H 47) 108.47 0.000275 0.08 108.55 151. A(C 17,C 16,H 46) 109.40 -0.000219 0.01 109.40 152. A(C 15,C 16,H 46) 107.51 0.000494 -0.01 107.50 153. A(C 16,C 17,C 18) 110.72 -0.000421 0.12 110.84 154. A(C 18,C 17,H 49) 110.03 0.000044 -0.04 110.00 155. A(C 16,C 17,H 49) 109.30 0.000248 0.00 109.30 156. A(C 18,C 17,H 48) 109.81 0.000188 -0.06 109.75 157. A(H 48,C 17,H 49) 106.12 -0.000045 -0.03 106.09 158. A(C 16,C 17,H 48) 110.75 0.000007 -0.00 110.75 159. A(C 6,C 18,C 17) 110.79 -0.000094 0.01 110.80 160. A(C 19,C 18,H 50) 107.47 0.000055 0.04 107.50 161. A(C 17,C 18,H 50) 107.80 0.000109 0.04 107.84 162. A(C 6,C 18,H 50) 106.02 -0.000096 -0.01 106.01 163. A(C 17,C 18,C 19) 112.30 -0.000151 -0.05 112.25 164. A(C 6,C 18,C 19) 112.12 0.000184 -0.03 112.09 165. A(H 51,C 19,H 52) 105.72 0.000001 -0.00 105.71 166. A(C 18,C 19,H 52) 108.26 -0.000032 -0.02 108.25 167. A(C 2,C 19,H 52) 109.27 0.000031 0.00 109.27 168. A(C 18,C 19,H 51) 109.57 0.000030 -0.00 109.57 169. A(C 2,C 19,H 51) 109.20 0.000004 -0.02 109.18 170. A(C 2,C 19,C 18) 114.46 -0.000032 0.04 114.50 171. A(C 8,H 45,C 15) 62.34 0.000483 -0.73 61.61 172. D(H 22,C 1,C 0,H 20) -179.30 0.000079 -0.01 -179.31 173. D(C 2,C 1,C 0,H 21) 178.60 0.000023 -0.07 178.53 174. D(H 22,C 1,C 0,H 21) 0.43 0.000038 -0.01 0.43 175. D(C 2,C 1,C 0,H 20) -1.13 0.000064 -0.08 -1.21 176. D(C 3,C 2,C 1,C 0) -72.87 0.000586 -0.87 -73.73 177. D(C 4,C 2,C 1,H 22) -133.27 0.000563 -0.91 -134.19 0.25 178. D(C 19,C 2,C 1,C 0) 167.00 0.000622 -0.85 166.15 179. D(C 4,C 2,C 1,C 0) 48.51 0.000580 -0.85 47.67 180. D(C 3,C 2,C 1,H 22) 105.34 0.000569 -0.93 104.41 0.25 181. D(H 24,C 3,C 2,C 19) -59.37 -0.000028 0.04 -59.33 182. D(H 24,C 3,C 2,C 4) 60.85 0.000013 0.05 60.90 183. D(H 23,C 3,C 2,C 4) -178.37 0.000024 0.04 -178.34 184. D(H 23,C 3,C 2,C 1) -57.27 -0.000063 0.08 -57.19 185. D(H 24,C 3,C 2,C 1) -178.05 -0.000074 0.09 -177.95 186. D(H 23,C 3,C 2,C 19) 61.41 -0.000017 0.03 61.44 187. D(H 26,C 4,C 2,C 19) 174.94 0.000007 0.04 174.99 188. D(C 5,C 4,C 2,C 1) 171.59 -0.000015 0.07 171.65 189. D(H 26,C 4,C 2,C 3) 53.41 0.000085 0.02 53.43 190. D(H 26,C 4,C 2,C 1) -66.63 0.000003 0.03 -66.60 191. D(C 5,C 4,C 2,C 19) 53.16 -0.000010 0.08 53.24 192. D(C 5,C 4,C 2,C 3) -68.37 0.000067 0.05 -68.32 193. D(H 28,C 5,C 4,H 27) -56.86 -0.000007 -0.02 -56.88 194. D(H 28,C 5,C 4,H 26) 58.52 0.000010 -0.01 58.51 195. D(C 6,C 5,C 4,H 27) 65.18 0.000012 0.01 65.20 196. D(H 28,C 5,C 4,C 2) -179.00 0.000003 -0.01 -179.02 197. D(C 6,C 5,C 4,H 26) -179.43 0.000030 0.02 -179.41 198. D(C 6,C 5,C 4,C 2) -56.95 0.000023 0.02 -56.94 199. D(C 8,C 6,C 5,C 4) -179.44 0.000252 0.15 -179.29 200. D(C 7,C 6,C 5,H 29) 170.06 -0.000098 -0.09 169.97 201. D(C 7,C 6,C 5,C 4) -68.18 -0.000102 -0.12 -68.30 202. D(C 7,C 6,C 5,H 28) 52.81 -0.000105 -0.07 52.74 203. D(C 8,C 6,C 5,H 29) 58.80 0.000257 0.18 58.98 204. D(C 8,C 6,C 5,H 28) -58.45 0.000249 0.20 -58.25 205. D(H 31,C 7,C 6,C 8) -42.62 0.000064 0.12 -42.50 206. D(H 31,C 7,C 6,C 5) -162.89 0.000047 0.13 -162.77 207. D(H 30,C 7,C 6,C 18) -162.51 0.000190 0.10 -162.40 208. D(H 30,C 7,C 6,C 8) 79.23 0.000132 0.19 79.42 209. D(H 31,C 7,C 6,C 18) 75.64 0.000123 0.03 75.67 210. D(H 30,C 7,C 6,C 5) -41.04 0.000114 0.20 -40.84 211. D(C 15,C 8,C 6,C 7) 95.21 0.000295 -0.00 95.21 212. D(C 15,C 8,C 6,C 5) -147.76 0.000257 -0.12 -147.87 213. D(C 9,C 8,C 6,C 18) 153.74 -0.000052 -0.29 153.45 214. D(C 9,C 8,C 6,C 7) -87.64 -0.000118 -0.46 -88.10 215. D(C 9,C 8,C 6,C 5) 29.40 -0.000156 -0.57 28.82 216. D(C 15,C 8,C 6,C 18) -23.42 0.000360 0.17 -23.25 217. D(H 33,C 9,C 8,H 45) -164.13 0.000101 0.34 -163.79 218. D(H 33,C 9,C 8,C 15) -117.12 -0.000334 -0.85 -117.96 219. D(H 33,C 9,C 8,C 6) 65.68 0.000064 -0.40 65.28 220. D(C 10,C 9,C 8,H 45) -41.64 0.000096 0.37 -41.27 221. D(C 10,C 9,C 8,C 15) 5.38 -0.000339 -0.82 4.56 222. D(C 10,C 9,C 8,C 6) -171.83 0.000059 -0.37 -172.20 223. D(H 35,C 10,C 9,H 33) -166.16 0.000051 0.04 -166.12 224. D(H 35,C 10,C 9,C 8) 74.53 0.000138 0.03 74.56 225. D(C 11,C 10,C 9,H 34) -170.74 -0.000015 0.00 -170.74 226. D(C 11,C 10,C 9,H 33) 72.20 -0.000031 0.07 72.26 227. D(C 11,C 10,C 9,C 8) -47.11 0.000055 0.05 -47.06 228. D(H 35,C 10,C 9,H 34) -49.09 0.000068 -0.03 -49.12 229. D(H 37,C 11,C 10,H 35) -177.25 0.000202 0.11 -177.14 230. D(H 37,C 11,C 10,C 9) -56.38 -0.000041 0.10 -56.27 231. D(H 37,C 11,C 10,H 36) 64.65 0.000064 0.08 64.74 232. D(C 12,C 11,C 10,H 36) -174.54 -0.000091 0.09 -174.46 233. D(C 12,C 11,C 10,H 35) -56.45 0.000048 0.12 -56.34 234. D(C 12,C 11,C 10,C 9) 64.43 -0.000195 0.11 64.54 235. D(C 14,C 12,C 11,H 38) -39.77 0.000117 0.25 -39.52 236. D(C 14,C 12,C 11,H 37) -155.46 0.000032 0.24 -155.22 237. D(C 14,C 12,C 11,C 10) 84.06 -0.000033 0.27 84.32 238. D(C 13,C 12,C 11,H 38) 79.56 0.000019 0.26 79.82 239. D(C 13,C 12,C 11,H 37) -36.13 -0.000066 0.25 -35.88 240. D(C 13,C 12,C 11,C 10) -156.62 -0.000130 0.28 -156.33 241. D(H 40,C 13,C 12,C 15) -48.41 0.000094 -0.03 -48.44 242. D(H 40,C 13,C 12,C 14) -167.80 -0.000071 0.00 -167.80 243. D(H 40,C 13,C 12,C 11) 71.98 -0.000083 0.02 72.00 244. D(H 39,C 13,C 12,C 15) 74.84 0.000004 -0.04 74.80 245. D(H 39,C 13,C 12,C 14) -44.55 -0.000160 -0.01 -44.56 246. D(H 39,C 13,C 12,C 11) -164.77 -0.000172 0.01 -164.77 247. D(H 43,C 14,C 12,C 15) 67.49 -0.000056 -0.01 67.48 248. D(H 43,C 14,C 12,C 13) -173.42 0.000046 0.10 -173.32 249. D(H 43,C 14,C 12,C 11) -55.35 0.000065 0.11 -55.24 250. D(H 42,C 14,C 12,C 15) -53.96 0.000007 0.03 -53.93 251. D(H 42,C 14,C 12,C 13) 65.13 0.000110 0.14 65.27 252. D(H 42,C 14,C 12,C 11) -176.80 0.000128 0.15 -176.65 253. D(C 16,C 15,C 12,C 14) 67.79 0.000005 0.31 68.10 254. D(C 16,C 15,C 12,C 13) -51.63 0.000026 0.27 -51.36 255. D(C 8,C 15,C 12,C 14) -127.85 -0.000232 -1.05 -128.90 256. D(C 8,C 15,C 12,C 13) 112.73 -0.000211 -1.09 111.64 257. D(C 8,C 15,C 12,C 11) -5.25 -0.000203 -1.17 -6.42 258. D(C 16,C 15,C 8,H 45) -97.06 -0.000227 -0.97 -98.03 259. D(C 16,C 15,C 8,C 9) -174.35 0.000125 -0.00 -174.35 260. D(C 16,C 15,C 8,C 6) 2.77 -0.000293 -0.46 2.31 261. D(C 16,C 15,C 12,C 11) -169.61 0.000034 0.18 -169.42 262. D(C 12,C 15,C 8,H 45) 99.38 0.000196 0.45 99.83 263. D(C 12,C 15,C 8,C 9) 22.08 0.000549 1.43 23.51 264. D(C 12,C 15,C 8,C 6) -160.80 0.000131 0.97 -159.83 265. D(H 46,C 16,C 15,H 45) 34.68 -0.000298 -1.31 33.36 266. D(H 46,C 16,C 15,C 12) -84.69 -0.000466 -0.76 -85.45 267. D(H 46,C 16,C 15,C 8) 110.88 -0.000243 0.61 111.49 268. D(C 17,C 16,C 15,H 45) -87.36 -0.000178 -1.34 -88.70 269. D(C 17,C 16,C 15,C 12) 153.27 -0.000347 -0.78 152.49 270. D(C 17,C 16,C 15,C 8) -11.16 -0.000123 0.59 -10.58 271. D(H 48,C 17,C 16,H 47) 41.33 0.000100 -0.37 40.96 272. D(H 48,C 17,C 16,H 46) 157.27 -0.000030 -0.44 156.83 273. D(H 48,C 17,C 16,C 15) -81.72 0.000233 -0.42 -82.14 274. D(C 18,C 17,C 16,H 47) 163.39 0.000054 -0.36 163.03 275. D(C 18,C 17,C 16,H 46) -80.67 -0.000076 -0.43 -81.10 276. D(C 18,C 17,C 16,C 15) 40.34 0.000187 -0.41 39.93 277. D(C 19,C 18,C 17,H 49) 50.76 -0.000104 0.19 50.95 278. D(C 19,C 18,C 17,H 48) -65.69 -0.000185 0.28 -65.41 279. D(C 19,C 18,C 17,C 16) 171.70 -0.000039 0.24 171.94 280. D(C 6,C 18,C 17,H 49) 176.99 -0.000050 0.12 177.11 281. D(C 6,C 18,C 17,H 48) 60.53 -0.000131 0.22 60.75 282. D(C 6,C 18,C 17,C 16) -62.08 0.000015 0.18 -61.90 283. D(C 19,C 18,C 6,C 8) 179.21 -0.000220 -0.11 179.10 284. D(C 19,C 18,C 6,C 7) 68.04 0.000128 0.21 68.26 285. D(C 19,C 18,C 6,C 5) -53.73 0.000043 0.17 -53.56 286. D(C 17,C 18,C 6,C 8) 52.89 -0.000088 -0.04 52.85 287. D(C 17,C 18,C 6,C 7) -58.28 0.000260 0.28 -58.00 288. D(C 17,C 18,C 6,C 5) 179.95 0.000176 0.25 180.19 289. D(C 2,C 19,C 18,H 50) -61.42 0.000008 -0.10 -61.52 290. D(C 2,C 19,C 18,C 17) -179.80 -0.000073 -0.15 -179.95 291. D(C 2,C 19,C 18,C 6) 54.69 0.000026 -0.10 54.59 292. D(H 51,C 19,C 2,C 4) 70.92 0.000031 -0.06 70.86 293. D(H 51,C 19,C 2,C 3) -167.50 0.000015 -0.04 -167.54 294. D(H 51,C 19,C 2,C 1) -48.73 0.000137 -0.10 -48.83 295. D(C 18,C 19,C 2,C 4) -52.31 0.000011 -0.06 -52.38 296. D(C 18,C 19,C 2,C 3) 69.26 -0.000005 -0.04 69.22 297. D(H 51,C 19,C 18,C 6) -68.34 0.000021 -0.10 -68.44 298. D(C 18,C 19,C 2,C 1) -171.96 0.000117 -0.10 -172.07 299. D(H 51,C 19,C 18,H 50) 175.55 0.000003 -0.09 175.45 300. D(H 51,C 19,C 18,C 17) 57.16 -0.000079 -0.14 57.02 301. D(C 8,H 45,C 15,C 16) 117.77 0.000250 0.11 117.88 302. D(C 8,H 45,C 15,C 12) -117.73 -0.000329 -0.18 -117.91 303. D(C 15,H 45,C 8,C 9) 120.28 0.000100 0.32 120.60 304. D(C 15,H 45,C 8,C 6) -108.78 -0.000037 0.67 -108.12 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 6.913 %) Internal coordinates : 0.000 s ( 0.143 %) B/P matrices and projection : 0.012 s (36.489 %) Hessian update/contruction : 0.002 s ( 5.347 %) Making the step : 0.013 s (39.286 %) Converting the step to Cartesian: 0.001 s ( 2.552 %) Storing new data : 0.000 s ( 0.143 %) Checking convergence : 0.000 s ( 0.146 %) Final printing : 0.003 s ( 8.966 %) Total time : 0.032 s Time for energy+gradient : 76.778 s Time for complete geometry iter : 77.012 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 21 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.646816 -0.203822 -1.347906 C 4.502280 -0.882162 -1.394875 C 3.305477 -0.649916 -0.483528 C 3.640511 -1.207347 0.910903 C 2.976616 0.853330 -0.405083 C 1.667452 1.155709 0.326162 C 0.467770 0.430708 -0.314570 C 0.177438 1.037102 -1.727896 C -0.847530 0.705822 0.354256 C -1.041779 2.016344 1.042680 C -2.329312 2.124347 1.843264 C -3.483587 1.620477 0.996652 C -3.363769 0.123533 0.662770 C -4.179936 -0.127092 -0.617532 C -3.927832 -0.733861 1.802282 C -1.880371 -0.277435 0.404387 C -1.661953 -1.680575 -0.181787 C -0.397676 -1.838011 -1.017758 C 0.765449 -1.088251 -0.384988 C 2.092098 -1.382094 -1.083845 H 5.812367 0.612353 -0.638658 H 6.471860 -0.443431 -2.020416 H 4.403730 -1.697002 -2.121625 H 3.902931 -2.272991 0.843866 H 2.807805 -1.110061 1.624019 H 4.507708 -0.678001 1.329851 H 3.792359 1.388023 0.102992 H 2.935253 1.263368 -1.426975 H 1.505645 2.243290 0.318384 H 1.749515 0.849316 1.382674 H 0.279076 2.130455 -1.705949 H -0.822650 0.788297 -2.110084 H 0.911436 0.641857 -2.441659 H -1.004801 2.778122 0.240203 H -0.152629 2.213522 1.659564 H -2.238173 1.537892 2.773594 H -2.482035 3.166212 2.151622 H -3.505867 2.198437 0.056970 H -4.449445 1.791772 1.492561 H -4.381813 -1.190607 -0.795938 H -3.684941 0.296127 -1.505491 H -5.153150 0.372480 -0.510016 H -3.795260 -1.807341 1.604180 H -3.449821 -0.499165 2.765962 H -5.005666 -0.547628 1.907797 H -1.327011 -0.270620 1.441362 H -1.634776 -2.390362 0.658937 H -2.543501 -1.952709 -0.771075 H -0.560853 -1.474731 -2.044175 H -0.152269 -2.905146 -1.108066 H 0.858774 -1.429818 0.663331 H 2.009635 -1.129270 -2.154764 H 2.268404 -2.469445 -1.046564 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.670936 -0.385169 -2.547173 1 C 6.0000 0 12.011 8.508077 -1.667044 -2.635933 2 C 6.0000 0 12.011 6.246446 -1.228163 -0.913735 3 C 6.0000 0 12.011 6.879569 -2.281555 1.721357 4 C 6.0000 0 12.011 5.624990 1.612560 -0.765496 5 C 6.0000 0 12.011 3.151028 2.183973 0.616357 6 C 6.0000 0 12.011 0.883957 0.813919 -0.594452 7 C 6.0000 0 12.011 0.335310 1.959839 -3.265251 8 C 6.0000 0 12.011 -1.601600 1.333810 0.669446 9 C 6.0000 0 12.011 -1.968676 3.810339 1.970380 10 C 6.0000 0 12.011 -4.401763 4.014435 3.483265 11 C 6.0000 0 12.011 -6.583026 3.062259 1.883399 12 C 6.0000 0 12.011 -6.356603 0.233443 1.252455 13 C 6.0000 0 12.011 -7.898933 -0.240169 -1.166966 14 C 6.0000 0 12.011 -7.422527 -1.386795 3.405819 15 C 6.0000 0 12.011 -3.553387 -0.524276 0.764181 16 C 6.0000 0 12.011 -3.140635 -3.175827 -0.343528 17 C 6.0000 0 12.011 -0.751498 -3.473337 -1.923284 18 C 6.0000 0 12.011 1.446489 -2.056496 -0.727523 19 C 6.0000 0 12.011 3.953492 -2.611780 -2.048170 20 H 1.0000 0 1.008 10.983783 1.157179 -1.206890 21 H 1.0000 0 1.008 12.230043 -0.837963 -3.818033 22 H 1.0000 0 1.008 8.321843 -3.206869 -4.009290 23 H 1.0000 0 1.008 7.375470 -4.295330 1.594676 24 H 1.0000 0 1.008 5.305983 -2.097711 3.068950 25 H 1.0000 0 1.008 8.518333 -1.281235 2.513054 26 H 1.0000 0 1.008 7.166520 2.622984 0.194626 27 H 1.0000 0 1.008 5.546825 2.387419 -2.696592 28 H 1.0000 0 1.008 2.845256 4.239205 0.601659 29 H 1.0000 0 1.008 3.306105 1.604975 2.612876 30 H 1.0000 0 1.008 0.527377 4.025977 -3.223776 31 H 1.0000 0 1.008 -1.554584 1.489665 -3.987481 32 H 1.0000 0 1.008 1.722364 1.212935 -4.614067 33 H 1.0000 0 1.008 -1.898800 5.249889 0.453917 34 H 1.0000 0 1.008 -0.288427 4.182949 3.136122 35 H 1.0000 0 1.008 -4.229534 2.906194 5.241334 36 H 1.0000 0 1.008 -4.690366 5.983273 4.065977 37 H 1.0000 0 1.008 -6.625129 4.154445 0.107657 38 H 1.0000 0 1.008 -8.408232 3.385958 2.820532 39 H 1.0000 0 1.008 -8.280427 -2.249922 -1.504106 40 H 1.0000 0 1.008 -6.963528 0.559600 -2.844966 41 H 1.0000 0 1.008 -9.738042 0.703884 -0.963791 42 H 1.0000 0 1.008 -7.172001 -3.415379 3.031461 43 H 1.0000 0 1.008 -6.519217 -0.943286 5.226910 44 H 1.0000 0 1.008 -9.459339 -1.034866 3.605214 45 H 1.0000 0 1.008 -2.507688 -0.511398 2.723779 46 H 1.0000 0 1.008 -3.089279 -4.517129 1.245211 47 H 1.0000 0 1.008 -4.806520 -3.690085 -1.457121 48 H 1.0000 0 1.008 -1.059858 -2.786839 -3.862931 49 H 1.0000 0 1.008 -0.287746 -5.489930 -2.093942 50 H 1.0000 0 1.008 1.622848 -2.701965 1.253515 51 H 1.0000 0 1.008 3.797660 -2.134010 -4.071915 52 H 1.0000 0 1.008 4.286662 -4.666576 -1.977719 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331282498388 0.00000000 0.00000000 C 2 1 0 1.522113881513 125.24762868 0.00000000 C 3 2 1 1.538640295010 108.42925308 286.26654562 C 3 2 1 1.540795652084 110.31401891 47.66637447 C 5 3 2 1.529726370560 113.56878514 171.65218671 C 6 5 3 1.541234250609 111.99020626 303.06462804 C 7 6 5 1.565086648904 109.72783915 291.69988106 C 7 6 5 1.501009916358 114.24416899 180.71169746 C 9 7 6 1.493027004731 118.70788277 28.83616222 C 10 9 7 1.519981235681 114.54688277 187.79859581 C 11 10 9 1.517559903394 109.07852970 312.92911281 C 12 11 10 1.538400761353 112.63851724 64.51992242 C 13 12 11 1.538867569789 107.32142865 203.66233398 C 13 12 11 1.533550376855 110.73895505 84.31927097 C 9 7 6 1.426908256639 121.57620512 212.11422537 C 16 9 7 1.536265122890 120.86744079 2.35236143 C 17 16 9 1.523820498656 114.93857346 349.36444800 C 18 17 16 1.521642818873 110.80279058 39.95381145 C 19 18 17 1.527985982378 112.25410831 171.94123089 H 1 2 3 1.093883584879 122.21977126 358.78971540 H 1 2 3 1.091044897162 121.09583670 178.52824103 H 2 1 3 1.096285378438 118.64622255 181.89712284 H 4 3 2 1.099524928044 110.35519387 302.81312806 H 4 3 2 1.100635275064 112.98087338 182.04604117 H 4 3 2 1.098979128356 110.04785801 61.36693596 H 5 3 2 1.099760157501 109.84930858 293.39892248 H 5 3 2 1.101864091193 108.89635967 49.05800392 H 6 5 3 1.099580064349 108.54605786 180.98492954 H 6 5 3 1.103099594721 109.83208761 64.31111692 H 8 7 6 1.098286652257 110.51778180 319.15836051 H 8 7 6 1.099158201543 113.27064760 197.23390950 H 8 7 6 1.097464426208 108.88707940 77.67738690 H 10 9 7 1.107087472143 105.39127883 65.28034706 H 10 9 7 1.100005203854 108.10484179 313.59370165 H 11 10 9 1.103517323125 109.65301623 74.54911202 H 11 10 9 1.097219094778 109.47516247 190.70082402 H 12 11 10 1.103420547998 108.45375597 303.72203999 H 12 11 10 1.099157782323 111.40309111 186.76442714 H 14 13 12 1.097109091198 113.00183779 195.23209701 H 14 13 12 1.101184215987 111.70816775 71.99995892 H 14 13 12 1.099217011785 108.31119756 313.68293004 H 15 13 12 1.099627259745 111.56692900 183.35569080 H 15 13 12 1.101024545585 111.80818857 304.76609150 H 15 13 12 1.098882407104 109.71651820 64.31280114 H 16 9 7 1.175402046384 71.71355202 100.39327725 H 17 16 9 1.100614788432 107.52170502 111.41700316 H 17 16 9 1.094734990685 108.53869251 225.32967179 H 18 17 16 1.100968340263 110.75638045 277.87344984 H 18 17 16 1.098707084290 109.31468030 161.34285952 H 19 18 17 1.106504336520 107.83929954 53.70999860 H 20 19 18 1.103443958639 109.56907593 57.02269668 H 20 19 18 1.102182401336 108.24812931 302.19756828 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515759328836 0.00000000 0.00000000 C 2 1 0 2.876378380700 125.24762868 0.00000000 C 3 2 1 2.907608776184 108.42925308 286.26654562 C 3 2 1 2.911681810776 110.31401891 47.66637447 C 5 3 2 2.890763900196 113.56878514 171.65218671 C 6 5 3 2.912510641870 111.99020626 303.06462804 C 7 6 5 2.957585142285 109.72783915 291.69988106 C 7 6 5 2.836497666217 114.24416899 180.71169746 C 9 7 6 2.821412149491 118.70788277 28.83616222 C 10 9 7 2.872348264137 114.54688277 187.79859581 C 11 10 9 2.867772609234 109.07852970 312.92911281 C 12 11 10 2.907156123173 112.63851724 64.51992242 C 13 12 11 2.908038263274 107.32142865 203.66233398 C 13 12 11 2.897990224829 110.73895505 84.31927097 C 9 7 6 2.696465823278 121.57620512 212.11422537 C 16 9 7 2.903120351357 120.86744079 2.35236143 C 17 16 9 2.879603419715 114.93857346 349.36444800 C 18 17 16 2.875488201318 110.80279058 39.95381145 C 19 18 17 2.887475043165 112.25410831 171.94123089 H 1 2 3 2.067140397813 122.21977126 358.78971540 H 1 2 3 2.061776055448 121.09583670 178.52824103 H 2 1 3 2.071679129870 118.64622255 181.89712284 H 4 3 2 2.077800991423 110.35519387 302.81312806 H 4 3 2 2.079899243204 112.98087338 182.04604117 H 4 3 2 2.076769579489 110.04785801 61.36693596 H 5 3 2 2.078245510675 109.84930858 293.39892248 H 5 3 2 2.082221369156 108.89635967 49.05800392 H 6 5 3 2.077905183940 108.54605786 180.98492954 H 6 5 3 2.084556132462 109.83208761 64.31111692 H 8 7 6 2.075460989308 110.51778180 319.15836051 H 8 7 6 2.077107978769 113.27064760 197.23390950 H 8 7 6 2.073907207254 108.88707940 77.67738690 H 10 9 7 2.092092128645 105.39127883 65.28034706 H 10 9 7 2.078708581172 108.10484179 313.59370165 H 11 10 9 2.085345524744 109.65301623 74.54911202 H 11 10 9 2.073443598040 109.47516247 190.70082402 H 12 11 10 2.085162646258 108.45375597 303.72203999 H 12 11 10 2.077107186558 111.40309111 186.76442714 H 14 13 12 2.073235721399 113.00183779 195.23209701 H 14 13 12 2.080936591213 111.70816775 71.99995892 H 14 13 12 2.077219114021 108.31119756 313.68293004 H 15 13 12 2.077994370313 111.56692900 183.35569080 H 15 13 12 2.080634857880 111.80818857 304.76609150 H 15 13 12 2.076586802811 109.71651820 64.31280114 H 16 9 7 2.221187964916 71.71355202 100.39327725 H 17 16 9 2.079860529080 107.52170502 111.41700316 H 17 16 9 2.068749321615 108.53869251 225.32967179 H 18 17 16 2.080528645214 110.75638045 277.87344984 H 18 17 16 2.076255490706 109.31468030 161.34285952 H 19 18 17 2.090990162020 107.83929954 53.70999860 H 20 19 18 2.085206885958 109.56907593 57.02269668 H 20 19 18 2.082822888153 108.24812931 302.19756828 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19156 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43548 la=0 lb=0: 6650 shell pairs la=1 lb=0: 7328 shell pairs la=1 lb=1: 2040 shell pairs la=2 lb=0: 1945 shell pairs la=2 lb=1: 1049 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1736.091831227586 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.637e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554499 Total number of batches ... 8690 Average number of points per batch ... 63 Average number of grid points per atom ... 10462 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57781 Total number of batches ... 481 Average number of points per batch ... 120 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124905 Total number of batches ... 1002 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243057 Total number of batches ... 1923 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7703519920071358 0.00e+00 4.60e-05 2.39e-03 5.66e-03 0.700 5.5 2 -780.7704916065911220 -1.40e-04 4.07e-05 1.85e-03 4.56e-03 0.700 2.1 ***Turning on AO-DIIS*** 3 -780.7706082550519113 -1.17e-04 3.58e-05 1.29e-03 3.57e-03 0.700 2.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -780.7706999557469771 -9.17e-05 9.42e-05 3.35e-03 2.69e-03 2.1 *** Restarting incremental Fock matrix formation *** 5 -780.7709595592734786 -2.60e-04 1.38e-05 5.70e-04 1.83e-04 5.5 6 -780.7709624065907974 -2.85e-06 9.87e-06 4.39e-04 4.90e-05 3.2 7 -780.7709626963458049 -2.90e-07 3.02e-06 1.95e-04 3.62e-05 3.1 8 -780.7709628273657927 -1.31e-07 8.95e-07 3.76e-05 8.37e-06 2.7 9 -780.7709628338523089 -6.49e-09 3.46e-07 1.97e-05 2.55e-06 2.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.702 sec) Old exchange energy : -62.126881204 Eh New exchange energy : -62.126845436 Eh Exchange energy change after final integration : 0.000035768 Eh Total energy after final integration : -780.770927066 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77092706577014 Eh -21245.85704 eV Components: Nuclear Repulsion : 1736.09183122758600 Eh 47241.46044 eV Electronic Energy : -2516.86279406143831 Eh -68487.31845 eV One Electron Energy: -4481.22325051534153 Eh -121940.28397 eV Two Electron Energy: 1964.36045645390323 Eh 53452.96552 eV Virial components: Potential Energy : -1551.99389252499259 Eh -42231.90084 eV Kinetic Energy : 771.22296545922256 Eh 20986.04380 eV Virial Ratio : 2.01238028693928 DFT components: N(Alpha) : 76.000012307458 electrons N(Beta) : 76.000012307458 electrons N(Total) : 152.000024614916 electrons E(XC) : -58.015848180238 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 6.4865e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.9716e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.4645e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.6931e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.5496e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.4257e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 37 sec Finished LeanSCF after 38.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 101.8 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1618, -0.0002, -0.0469) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.770927065770 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.2 sec) XC gradient ... done ( 5.1 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000301446 -0.000558528 0.000559719 2 C : -0.000199080 0.000414383 -0.000610861 3 C : 0.000050964 -0.000507783 0.000460894 4 C : 0.000069363 0.000348437 0.000088882 5 C : -0.000177571 0.000084537 -0.000385036 6 C : 0.000076022 0.000093909 0.000072320 7 C : -0.000383057 -0.000621708 0.001416976 8 C : -0.000652666 0.000193840 -0.000107560 9 C : -0.003889927 -0.003860287 0.000899091 10 C : -0.000449526 -0.001779522 0.000626975 11 C : -0.000067215 0.000049762 -0.000176603 12 C : 0.000162245 -0.000401723 -0.000322650 13 C : -0.000274929 -0.000030283 -0.000739259 14 C : -0.000197037 0.000201683 0.000413556 15 C : -0.000215562 0.000330983 -0.000336592 16 C : 0.006383530 0.004070106 0.006197819 17 C : -0.000486287 -0.001069190 0.000050639 18 C : -0.000536448 -0.000150419 -0.000233669 19 C : -0.000068228 0.000108524 0.000212294 20 C : 0.000036992 -0.000236438 0.000291184 21 H : -0.000009296 -0.000006500 0.000124019 22 H : -0.000012698 0.000030131 -0.000024453 23 H : -0.000184884 0.000366565 -0.000438850 24 H : -0.000031633 0.000013027 -0.000011564 25 H : 0.000018299 0.000050868 0.000017476 26 H : 0.000001033 0.000002402 -0.000004269 27 H : 0.000067453 0.000006572 -0.000051733 28 H : 0.000012687 0.000026950 0.000006677 29 H : -0.000022243 0.000015541 0.000037392 30 H : 0.000038825 -0.000060157 -0.000068124 31 H : 0.000136350 -0.000009774 -0.000035261 32 H : -0.000011971 0.000139177 0.000028762 33 H : 0.000036831 -0.000111004 0.000126345 34 H : 0.000058669 0.000082907 -0.000247754 35 H : 0.000200399 -0.000101460 -0.000012284 36 H : 0.000319272 0.000146384 0.000069706 37 H : -0.000040367 -0.000033618 0.000131393 38 H : 0.000003395 -0.000165468 -0.000157339 39 H : 0.000033710 0.000006649 0.000069519 40 H : 0.000070410 -0.000038981 -0.000061985 41 H : 0.000044513 0.000050301 0.000061684 42 H : -0.000076346 -0.000112119 -0.000123631 43 H : 0.000110430 -0.000048384 -0.000034470 44 H : -0.000015122 0.000035312 0.000040935 45 H : -0.000046098 -0.000081280 0.000079250 46 H : -0.000957300 0.003105671 -0.007275867 47 H : 0.000603099 -0.000058716 -0.000288100 48 H : 0.000146642 -0.000166512 -0.000212767 49 H : -0.000124544 0.000160157 0.000067039 50 H : 0.000106878 0.000057040 -0.000173260 51 H : 0.000007203 0.000110899 -0.000007049 52 H : 0.000056627 -0.000094860 -0.000012435 53 H : -0.000023252 0.000001997 0.000002878 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000995097 -0.0001960537 0.0003149632 Norm of the Cartesian gradient ... 0.0142805431 RMS gradient ... 0.0011325207 MAX gradient ... 0.0072758673 ------- TIMINGS ------- Total SCF gradient time .... 23.227 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.150 sec ( 0.6%) RI-J Coulomb gradient .... 0.692 sec ( 3.0%) COSX gradient .... 17.236 sec ( 74.2%) XC gradient .... 5.147 sec ( 22.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.2 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Dipole integrals ... NO 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... YES ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1618, -0.0002, -0.0469) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Geometrical perturbation right hand sides ----------------------- GEOMETRIC PERTURBATIONS (53 nuclei) ----------------------- MaxCore ... 3000 MB Number of batches ... 1 BATCH 0: Atoms 0 - 52 (159 perturbations) => H(core) and overlap derivative integrals ... done ( 0.4 sec) => Making and storing internal U-coefficients ... done ( 0.0 sec) => RI-J derivative integrals ... done ( 7.6 sec) => RI-J response operators ... done ( 1.7 sec) => Chain of spheres derivative integrals ... done ( 60.0 sec) => Chain of spheres response operator ... done ( 109.9 sec) => XC derivative integrals ... done ( 137.8 sec) => XC response operators ... done ( 77.8 sec) => Completing and storing right hand sides ... done ( 0.0 sec) => Total time for right hand sides = 397.1 sec geometrical perturbations done (397.1 sec) Property integrals calculated in 397.1 sec Maximum memory used throughout the entire PROPINT-calculation: 1363.4 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... 0.161802 -0.000243 -0.046865 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... YES ( 159 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 159 Total number of imaginary perturbations ... 0 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 Using XC Grid ... (5_tsopt.grid_cpscf.tmp) Recalculating density on grid ... (5_tsopt.grho_cpscf0.tmp) done Calculating the xc-kernel ... (5_tsopt.fxc_cpscf0.tmp) done ********************** * REAL PERTURBATIONS * ********************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 445 Dimension of the CPSCF-problem ... 28044 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 159 Perturbation type ... REAL ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 1.3682e-01 ( 46.0 sec 0/159 done) ITERATION 1: ||err||_max = 2.7896e-02 ( 49.7 sec 0/159 done) ITERATION 2: ||err||_max = 1.2003e-02 ( 50.7 sec 0/159 done) ITERATION 3: ||err||_max = 3.7202e-03 ( 50.8 sec 0/159 done) ITERATION 4: ||err||_max = 1.1620e-03 ( 50.6 sec 24/159 done) ITERATION 5: ||err||_max = 4.5041e-04 ( 44.0 sec 87/159 done) ITERATION 6: ||err||_max = 1.3736e-04 ( 24.2 sec 154/159 done) ITERATION 7: ||err||_max = 4.9653e-05 ( 3.1 sec 159/159 done) CP-SCF equations solved in 319.2 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1474.5 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.161802 -0.000243 -0.046865 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 ... YES IR spectrum ... YES VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO ----------- SCF HESSIAN ----------- Occupied/Occupied contributions to the Hessian: => Occupied/Occupied contributions ... done ( 0.0 sec) Perturbed density contributions to the Hessian: => Perturbed density contributions ... done ( 0.1 sec) Explicit contributions to the Hessian: => Nuclear repulsion Hessian ... done ( 0.0 sec) => HCore and overlap Hessian ... done ( 15.9 sec) => RI-J Hessian ... done ( 7.8 sec) => COSX Hessian ... done (206.8 sec) => XC-Hessian ... done ( 69.0 sec) => Explicit contributions done Dipole derivatives ... done ( 0.1 sec) Mass weighting the Hessian ... done Calculating normal modes ... done Scaling frequencies ... done ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -137.84 cm**-1 ***imaginary mode*** 7: -77.09 cm**-1 ***imaginary mode*** 8: 41.15 cm**-1 9: 65.38 cm**-1 10: 70.07 cm**-1 11: 130.31 cm**-1 12: 140.66 cm**-1 13: 175.90 cm**-1 14: 208.09 cm**-1 15: 222.09 cm**-1 16: 231.79 cm**-1 17: 236.55 cm**-1 18: 245.74 cm**-1 19: 254.69 cm**-1 20: 259.58 cm**-1 21: 274.81 cm**-1 22: 276.37 cm**-1 23: 300.68 cm**-1 24: 314.51 cm**-1 25: 318.12 cm**-1 26: 339.85 cm**-1 27: 356.74 cm**-1 28: 376.09 cm**-1 29: 385.23 cm**-1 30: 401.18 cm**-1 31: 411.53 cm**-1 32: 432.45 cm**-1 33: 462.12 cm**-1 34: 466.14 cm**-1 35: 481.86 cm**-1 36: 505.25 cm**-1 37: 519.76 cm**-1 38: 528.57 cm**-1 39: 575.54 cm**-1 40: 581.08 cm**-1 41: 635.84 cm**-1 42: 648.56 cm**-1 43: 683.10 cm**-1 44: 731.44 cm**-1 45: 747.06 cm**-1 46: 756.02 cm**-1 47: 820.18 cm**-1 48: 827.49 cm**-1 49: 834.11 cm**-1 50: 860.87 cm**-1 51: 889.58 cm**-1 52: 904.61 cm**-1 53: 916.13 cm**-1 54: 918.79 cm**-1 55: 943.07 cm**-1 56: 949.98 cm**-1 57: 952.92 cm**-1 58: 973.79 cm**-1 59: 977.63 cm**-1 60: 981.07 cm**-1 61: 987.86 cm**-1 62: 996.14 cm**-1 63: 1002.38 cm**-1 64: 1017.55 cm**-1 65: 1025.16 cm**-1 66: 1029.72 cm**-1 67: 1032.16 cm**-1 68: 1046.97 cm**-1 69: 1057.85 cm**-1 70: 1067.12 cm**-1 71: 1081.46 cm**-1 72: 1089.20 cm**-1 73: 1113.01 cm**-1 74: 1130.85 cm**-1 75: 1139.83 cm**-1 76: 1149.60 cm**-1 77: 1168.50 cm**-1 78: 1177.80 cm**-1 79: 1187.12 cm**-1 80: 1192.93 cm**-1 81: 1210.96 cm**-1 82: 1223.57 cm**-1 83: 1237.51 cm**-1 84: 1240.50 cm**-1 85: 1251.82 cm**-1 86: 1253.10 cm**-1 87: 1277.52 cm**-1 88: 1280.30 cm**-1 89: 1300.62 cm**-1 90: 1301.51 cm**-1 91: 1310.72 cm**-1 92: 1317.74 cm**-1 93: 1329.62 cm**-1 94: 1355.46 cm**-1 95: 1362.37 cm**-1 96: 1367.41 cm**-1 97: 1371.42 cm**-1 98: 1374.37 cm**-1 99: 1381.49 cm**-1 100: 1382.48 cm**-1 101: 1388.74 cm**-1 102: 1389.83 cm**-1 103: 1394.89 cm**-1 104: 1402.53 cm**-1 105: 1411.93 cm**-1 106: 1415.34 cm**-1 107: 1423.01 cm**-1 108: 1428.97 cm**-1 109: 1446.64 cm**-1 110: 1448.31 cm**-1 111: 1451.11 cm**-1 112: 1454.95 cm**-1 113: 1459.96 cm**-1 114: 1464.60 cm**-1 115: 1467.34 cm**-1 116: 1471.12 cm**-1 117: 1472.36 cm**-1 118: 1476.98 cm**-1 119: 1477.84 cm**-1 120: 1479.31 cm**-1 121: 1481.55 cm**-1 122: 1488.06 cm**-1 123: 1493.78 cm**-1 124: 1517.06 cm**-1 125: 1750.51 cm**-1 126: 2565.53 cm**-1 127: 3027.39 cm**-1 128: 3043.67 cm**-1 129: 3056.16 cm**-1 130: 3056.35 cm**-1 131: 3058.53 cm**-1 132: 3059.12 cm**-1 133: 3062.52 cm**-1 134: 3064.08 cm**-1 135: 3069.55 cm**-1 136: 3072.90 cm**-1 137: 3076.83 cm**-1 138: 3086.88 cm**-1 139: 3091.17 cm**-1 140: 3107.95 cm**-1 141: 3122.24 cm**-1 142: 3131.20 cm**-1 143: 3134.61 cm**-1 144: 3136.35 cm**-1 145: 3142.16 cm**-1 146: 3149.31 cm**-1 147: 3150.80 cm**-1 148: 3153.17 cm**-1 149: 3154.54 cm**-1 150: 3162.16 cm**-1 151: 3162.79 cm**-1 152: 3165.06 cm**-1 153: 3167.41 cm**-1 154: 3172.01 cm**-1 155: 3172.66 cm**-1 156: 3184.58 cm**-1 157: 3190.29 cm**-1 158: 3270.92 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 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58 -0.001277 0.000034 0.000002 59 0.002865 0.000016 0.000023 60 -0.000468 -0.000008 -0.088917 61 -0.002687 -0.000071 -0.427746 62 -0.002366 -0.000063 -0.369239 63 -0.001769 -0.000005 0.614329 64 0.000535 0.000000 -0.176617 65 0.001499 0.000004 -0.498660 66 0.000471 0.000005 -0.008053 67 0.002968 0.000074 -0.055044 68 0.002511 0.000066 -0.048430 69 0.000077 -0.000085 -0.000039 70 -0.000158 0.000441 -0.000801 71 -0.000071 0.000026 0.000066 72 -0.000772 -0.001063 0.000523 73 0.000105 0.000135 0.000037 74 0.000727 0.000877 -0.000797 75 -0.001585 -0.000467 0.000223 76 -0.000953 -0.000312 0.000213 77 -0.000740 -0.000213 -0.000641 78 -0.012905 -0.000219 -0.010226 79 -0.008341 -0.000131 -0.006300 80 -0.007908 -0.000132 -0.006277 81 -0.003148 -0.000040 0.000245 82 0.015290 0.000183 0.001415 83 -0.040909 -0.000467 -0.002849 84 -0.000142 -0.000024 0.000068 85 -0.007315 -0.000048 0.000084 86 -0.000596 -0.000005 -0.000064 87 0.000683 0.000031 -0.000026 88 -0.001172 -0.000057 0.000043 89 0.002195 0.000160 -0.000167 90 -0.056532 -0.000396 0.000028 91 -0.509094 -0.003859 -0.000072 92 -0.013392 0.000086 -0.000003 93 0.145009 0.005114 -0.000227 94 0.048935 0.001338 -0.000059 95 0.062615 0.001994 -0.000092 96 0.564542 0.008530 -0.000184 97 -0.302143 -0.004841 0.000137 98 -0.535179 -0.008056 0.000204 99 0.000597 0.000062 0.000009 100 -0.002724 0.000774 -0.000031 101 0.000415 -0.000168 0.000034 102 0.001032 0.000943 0.000023 103 0.000138 -0.000020 -0.000006 104 0.000442 0.000570 -0.000013 105 -0.000026 -0.000497 -0.000002 106 -0.000594 0.001249 -0.000005 107 0.001040 -0.002314 0.000007 108 0.000124 -0.000213 -0.000003 109 -0.001014 0.000697 0.000009 110 -0.000325 0.000127 0.000004 111 0.000090 -0.000007 0.000003 112 -0.000618 0.004321 -0.000001 113 0.000885 -0.005119 0.000001 114 -0.000601 0.009912 -0.000034 115 0.000022 -0.001689 0.000002 116 0.000324 -0.005089 0.000016 117 -0.002000 0.060883 -0.000005 118 -0.011964 0.398760 -0.000030 119 -0.001900 0.063927 -0.000005 120 -0.001908 0.058807 0.000002 121 -0.001323 0.042707 -0.000001 122 0.003225 -0.100765 0.000005 123 0.004509 -0.125820 -0.000005 124 -0.002060 0.058970 0.000001 125 -0.000506 0.016384 -0.000001 126 0.000157 0.003365 0.000006 127 -0.001663 -0.021885 -0.000016 128 -0.000269 -0.005866 -0.000004 129 -0.000147 -0.001350 -0.000007 130 -0.000021 0.000270 -0.000005 131 -0.000212 -0.002184 -0.000021 132 0.001676 0.010029 -0.000026 133 -0.000270 -0.001823 0.000003 134 -0.000138 -0.001198 0.000006 135 0.001416 0.000465 -0.000030 136 0.000689 0.001307 -0.000020 137 0.001101 0.004125 -0.000031 138 0.000025 0.000320 0.000006 139 0.000727 -0.154601 0.000001 140 -0.000895 0.177331 -0.000006 141 -0.008260 0.693183 -0.000024 142 -0.002437 0.200057 -0.000009 143 -0.005520 0.458300 -0.000017 144 0.002677 0.007099 -0.000026 145 -0.009374 -0.016923 0.000039 146 0.021446 0.050221 -0.000077 147 0.001905 0.003822 0.000007 148 -0.007823 -0.020813 -0.000095 149 -0.000710 -0.000932 -0.000004 150 -0.000031 0.001339 0.000023 151 -0.000870 -0.000938 0.000076 152 -0.000422 0.004138 -0.000262 153 -0.004735 -0.000343 -0.000273 154 0.013450 0.000041 0.000122 155 -0.038357 0.000254 -0.000445 156 -0.001013 0.000137 -0.000141 157 0.008228 -0.000459 -0.000527 158 0.000584 -0.000011 0.000039 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 8: 41.15 0.000114 0.58 0.000865 (-0.024518 -0.005322 0.015360) 9: 65.38 0.000901 4.55 0.004298 (-0.058816 -0.025322 0.014061) 10: 70.07 0.000664 3.36 0.002959 (-0.038209 -0.036776 0.012111) 11: 130.31 0.000401 2.03 0.000960 (-0.016695 -0.025387 0.006093) 12: 140.66 0.004055 20.49 0.008996 ( 0.066238 0.057581 -0.035962) 13: 175.90 0.005186 26.21 0.009201 (-0.068655 -0.062184 0.024905) 14: 208.09 0.000788 3.98 0.001181 (-0.027157 -0.019315 0.008393) 15: 222.09 0.000065 0.33 0.000091 (-0.005636 -0.006811 -0.003570) 16: 231.79 0.000010 0.05 0.000013 (-0.001218 -0.000107 0.003457) 17: 236.55 0.000341 1.72 0.000449 ( 0.020197 0.001400 -0.006275) 18: 245.74 0.002616 13.22 0.003322 ( 0.043260 0.037043 -0.008843) 19: 254.69 0.000378 1.91 0.000463 (-0.019753 -0.008010 0.003015) 20: 259.58 0.002461 12.44 0.002959 ( 0.041921 0.034205 -0.005588) 21: 274.81 0.000249 1.26 0.000283 (-0.002343 -0.002119 0.016516) 22: 276.37 0.000389 1.97 0.000440 (-0.017558 -0.010168 0.005279) 23: 300.68 0.000190 0.96 0.000198 (-0.012811 -0.004531 0.003590) 24: 314.51 0.002415 12.20 0.002396 (-0.037569 -0.030863 0.005679) 25: 318.12 0.000805 4.07 0.000790 (-0.022631 -0.016626 0.000990) 26: 339.85 0.001836 9.28 0.001686 (-0.025348 -0.031519 0.007044) 27: 356.74 0.000913 4.61 0.000798 ( 0.015210 0.023756 -0.001658) 28: 376.09 0.000006 0.03 0.000005 (-0.001187 0.001800 0.000135) 29: 385.23 0.000331 1.67 0.000268 ( 0.014146 0.008136 -0.001207) 30: 401.18 0.001204 6.08 0.000936 (-0.024753 -0.017726 0.003094) 31: 411.53 0.000065 0.33 0.000049 (-0.006202 -0.003214 -0.000782) 32: 432.45 0.000129 0.65 0.000093 (-0.007653 -0.005857 -0.000261) 33: 462.12 0.000065 0.33 0.000044 ( 0.004249 -0.001515 0.004821) 34: 466.14 0.000133 0.67 0.000089 (-0.006249 -0.006662 -0.002321) 35: 481.86 0.000731 3.69 0.000474 (-0.015640 -0.013989 0.005762) 36: 505.25 0.001190 6.01 0.000735 ( 0.019799 0.018402 -0.002083) 37: 519.76 0.000877 4.43 0.000526 ( 0.021423 0.001948 -0.007976) 38: 528.57 0.001559 7.88 0.000920 ( 0.029885 -0.002240 -0.004723) 39: 575.54 0.001225 6.19 0.000664 ( 0.021492 0.008844 -0.011136) 40: 581.08 0.000724 3.66 0.000389 (-0.014781 -0.012053 0.004989) 41: 635.84 0.001277 6.45 0.000627 ( 0.012171 0.020986 -0.006187) 42: 648.56 0.001117 5.64 0.000537 ( 0.019928 0.011828 -0.000544) 43: 683.10 0.002393 12.09 0.001093 (-0.009988 0.022166 -0.022407) 44: 731.44 0.004637 23.43 0.001978 ( 0.038273 0.022595 0.001748) 45: 747.06 0.000860 4.34 0.000359 ( 0.002252 -0.016405 0.009212) 46: 756.02 0.001252 6.33 0.000517 ( 0.017892 0.013095 -0.005033) 47: 820.18 0.000835 4.22 0.000318 ( 0.017502 -0.002847 0.001842) 48: 827.49 0.000301 1.52 0.000114 (-0.004744 -0.005721 0.007636) 49: 834.11 0.000049 0.25 0.000018 ( 0.003510 0.002311 0.000715) 50: 860.87 0.000450 2.27 0.000163 ( 0.011290 0.004660 0.003717) 51: 889.58 0.007296 36.87 0.002559 (-0.047326 0.006509 0.016652) 52: 904.61 0.000176 0.89 0.000061 ( 0.006783 -0.000920 -0.003744) 53: 916.13 0.000060 0.30 0.000020 ( 0.002035 0.003459 -0.002075) 54: 918.79 0.001926 9.73 0.000654 (-0.016946 0.002724 0.018958) 55: 943.07 0.001447 7.31 0.000479 ( 0.018407 -0.010036 -0.006262) 56: 949.98 0.001050 5.31 0.000345 ( 0.012973 -0.004366 -0.012556) 57: 952.92 0.000439 2.22 0.000144 ( 0.010647 -0.004712 -0.002861) 58: 973.79 0.004547 22.98 0.001457 ( 0.030635 -0.008882 -0.020972) 59: 977.63 0.008102 40.94 0.002586 ( 0.025089 -0.033929 0.028381) 60: 981.07 0.000041 0.21 0.000013 ( 0.001101 -0.003350 -0.000855) 61: 987.86 0.000655 3.31 0.000207 ( 0.000977 0.007629 0.012159) 62: 996.14 0.002802 14.16 0.000878 (-0.024979 -0.013241 0.008859) 63: 1002.38 0.001102 5.57 0.000343 (-0.014699 -0.010324 0.004505) 64: 1017.55 0.000317 1.60 0.000097 (-0.003977 -0.008691 -0.002452) 65: 1025.16 0.000774 3.91 0.000235 ( 0.012706 -0.005837 0.006321) 66: 1029.72 0.000575 2.90 0.000174 ( 0.008396 -0.003726 0.009475) 67: 1032.16 0.000774 3.91 0.000234 ( 0.002814 0.014604 0.003575) 68: 1046.97 0.001210 6.12 0.000361 ( 0.011430 -0.012651 -0.008368) 69: 1057.85 0.000134 0.68 0.000040 ( 0.005511 -0.003012 -0.000352) 70: 1067.12 0.004011 20.27 0.001173 (-0.032927 -0.003186 0.008869) 71: 1081.46 0.000254 1.29 0.000073 ( 0.007215 0.003980 -0.002346) 72: 1089.20 0.000093 0.47 0.000027 (-0.004960 0.001339 -0.000368) 73: 1113.01 0.000172 0.87 0.000048 ( 0.003507 -0.002146 -0.005592) 74: 1130.85 0.000137 0.69 0.000038 (-0.002892 -0.001740 -0.005139) 75: 1139.83 0.000020 0.10 0.000006 ( 0.001428 -0.001416 -0.001246) 76: 1149.60 0.002099 10.61 0.000570 (-0.021620 0.003365 0.009539) 77: 1168.50 0.000023 0.12 0.000006 (-0.000022 -0.000913 0.002297) 78: 1177.80 0.000908 4.59 0.000241 (-0.012978 -0.001385 -0.008385) 79: 1187.12 0.000261 1.32 0.000069 ( 0.005667 0.001913 0.005735) 80: 1192.93 0.000648 3.28 0.000170 ( 0.009048 -0.004436 -0.008250) 81: 1210.96 0.000134 0.68 0.000035 (-0.001961 -0.002398 0.004991) 82: 1223.57 0.000174 0.88 0.000044 (-0.001734 -0.004310 0.004778) 83: 1237.51 0.000135 0.68 0.000034 ( 0.000371 0.002658 0.005186) 84: 1240.50 0.000717 3.62 0.000180 ( 0.012707 -0.004337 -0.000212) 85: 1251.82 0.000725 3.66 0.000181 (-0.013429 -0.000552 -0.000233) 86: 1253.10 0.001055 5.33 0.000263 ( 0.008325 0.011679 0.007551) 87: 1277.52 0.000433 2.19 0.000106 (-0.006940 -0.002914 0.007015) 88: 1280.30 0.001139 5.75 0.000278 (-0.013367 -0.004057 0.009076) 89: 1300.62 0.001142 5.77 0.000274 (-0.015162 0.001218 0.006530) 90: 1301.51 0.000186 0.94 0.000045 ( 0.005550 -0.002700 0.002532) 91: 1310.72 0.000066 0.33 0.000016 ( 0.003752 -0.001222 0.000286) 92: 1317.74 0.001477 7.46 0.000350 (-0.016599 0.004848 -0.007116) 93: 1329.62 0.000309 1.56 0.000073 (-0.002142 0.008210 0.000760) 94: 1355.46 0.000390 1.97 0.000090 (-0.007029 0.004055 0.004891) 95: 1362.37 0.000390 1.97 0.000089 ( 0.007903 -0.004838 0.001839) 96: 1367.41 0.000716 3.62 0.000164 (-0.005536 0.011298 0.002282) 97: 1371.42 0.001003 5.07 0.000228 ( 0.006488 -0.013094 -0.003840) 98: 1374.37 0.001100 5.56 0.000250 ( 0.005403 -0.007529 0.012802) 99: 1381.49 0.000900 4.55 0.000203 ( 0.011065 0.008194 0.003692) 100: 1382.48 0.000570 2.88 0.000129 (-0.008016 0.006983 0.003944) 101: 1388.74 0.003534 17.86 0.000794 ( 0.004888 0.015500 -0.023021) 102: 1389.83 0.001986 10.04 0.000446 ( 0.007552 0.018391 0.007124) 103: 1394.89 0.001698 8.58 0.000380 (-0.003697 0.013412 -0.013652) 104: 1402.53 0.001616 8.17 0.000360 (-0.006258 0.002204 -0.017766) 105: 1411.93 0.001205 6.09 0.000266 (-0.010099 -0.012820 -0.000118) 106: 1415.34 0.001045 5.28 0.000230 (-0.014976 0.001003 0.002241) 107: 1423.01 0.003055 15.44 0.000670 (-0.012888 0.012932 0.018346) 108: 1428.97 0.002830 14.30 0.000618 ( 0.022975 0.008349 0.004528) 109: 1446.64 0.000326 1.65 0.000070 (-0.004722 -0.003087 0.006213) 110: 1448.31 0.002901 14.66 0.000625 (-0.016370 -0.018759 0.002292) 111: 1451.11 0.000582 2.94 0.000125 ( 0.008622 -0.001043 0.007059) 112: 1454.95 0.000041 0.21 0.000009 ( 0.002510 0.000496 -0.001486) 113: 1459.96 0.001560 7.89 0.000334 (-0.001926 0.013095 -0.012583) 114: 1464.60 0.003625 18.32 0.000772 ( 0.003872 0.024075 0.013333) 115: 1467.34 0.000728 3.68 0.000155 (-0.004166 -0.001313 -0.011647) 116: 1471.12 0.001328 6.71 0.000282 ( 0.004676 -0.008593 -0.013642) 117: 1472.36 0.000783 3.96 0.000166 (-0.005317 0.008457 0.008138) 118: 1476.98 0.000437 2.21 0.000092 (-0.007740 0.002532 0.005110) 119: 1477.84 0.002881 14.56 0.000608 ( 0.017505 -0.006590 0.016080) 120: 1479.31 0.002635 13.32 0.000556 ( 0.006271 -0.016696 -0.015422) 121: 1481.55 0.001943 9.82 0.000409 (-0.004375 0.001654 0.019685) 122: 1488.06 0.001412 7.13 0.000296 ( 0.012495 -0.008761 -0.007946) 123: 1493.78 0.002816 14.23 0.000588 ( 0.021815 0.010595 -0.000364) 124: 1517.06 0.005411 27.35 0.001113 (-0.018789 -0.019843 0.019139) 125: 1750.51 0.000894 4.52 0.000159 ( 0.011286 0.005164 -0.002300) 126: 2565.53 0.015346 77.55 0.001867 ( 0.029482 0.028723 -0.013130) 127: 3027.39 0.001227 6.20 0.000126 ( 0.000935 -0.005207 0.009923) 128: 3043.67 0.002553 12.90 0.000262 (-0.006361 0.014512 0.003274) 129: 3056.16 0.002634 13.31 0.000269 ( 0.000183 0.006386 0.015105) 130: 3056.35 0.001441 7.28 0.000147 (-0.004021 0.008619 -0.007530) 131: 3058.53 0.000985 4.98 0.000100 ( 0.003154 0.009157 -0.002588) 132: 3059.12 0.000654 3.30 0.000067 ( 0.002565 0.000327 -0.007745) 133: 3062.52 0.000633 3.20 0.000064 ( 0.002091 0.000567 0.007733) 134: 3064.08 0.004645 23.47 0.000473 (-0.006988 0.002712 0.020417) 135: 3069.55 0.002949 14.90 0.000300 (-0.002416 0.005537 -0.016228) 136: 3072.90 0.000784 3.96 0.000080 (-0.008811 0.001367 0.000335) 137: 3076.83 0.001513 7.65 0.000153 (-0.003068 -0.008578 0.008395) 138: 3086.88 0.001235 6.24 0.000125 (-0.000945 -0.003747 -0.010485) 139: 3091.17 0.001243 6.28 0.000126 (-0.003436 0.002140 0.010446) 140: 3107.95 0.002320 11.72 0.000233 ( 0.005106 -0.011845 0.008159) 141: 3122.24 0.000991 5.01 0.000099 (-0.001494 0.009788 0.001005) 142: 3131.20 0.000646 3.26 0.000064 ( 0.001509 0.007808 0.001065) 143: 3134.61 0.002811 14.21 0.000280 (-0.011617 0.006114 -0.010371) 144: 3136.35 0.001105 5.58 0.000110 (-0.009009 -0.001072 0.005259) 145: 3142.16 0.001187 6.00 0.000118 ( 0.002814 -0.009462 0.004520) 146: 3149.31 0.005213 26.35 0.000517 ( 0.019925 -0.003909 -0.010214) 147: 3150.80 0.001756 8.87 0.000174 (-0.004936 -0.008690 -0.008603) 148: 3153.17 0.000258 1.30 0.000026 (-0.003162 0.003548 -0.001713) 149: 3154.54 0.001106 5.59 0.000109 (-0.006989 -0.004220 0.006542) 150: 3162.16 0.001409 7.12 0.000139 (-0.001949 0.007939 0.008498) 151: 3162.79 0.001070 5.41 0.000106 ( 0.006640 0.007804 0.000759) 152: 3165.06 0.000788 3.98 0.000078 ( 0.007490 -0.004417 -0.001455) 153: 3167.41 0.000837 4.23 0.000082 (-0.005618 -0.006507 -0.002930) 154: 3172.01 0.000042 0.21 0.000004 (-0.001885 0.000733 0.000219) 155: 3172.66 0.001028 5.19 0.000101 (-0.001936 0.009821 0.000941) 156: 3184.58 0.000168 0.85 0.000016 ( 0.001845 0.002195 -0.002877) 157: 3190.29 0.000393 1.99 0.000038 (-0.001085 -0.006093 -0.000368) 158: 3270.92 0.000233 1.18 0.000022 (-0.001674 0.002996 0.003236) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 8 The total number of vibrations considered is 151 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 273.48 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 41.15 E(vib) ... 0.54 freq. 65.38 E(vib) ... 0.50 freq. 70.07 E(vib) ... 0.50 freq. 130.31 E(vib) ... 0.43 freq. 140.66 E(vib) ... 0.41 freq. 175.90 E(vib) ... 0.38 freq. 208.09 E(vib) ... 0.34 freq. 222.09 E(vib) ... 0.33 freq. 231.79 E(vib) ... 0.32 freq. 236.55 E(vib) ... 0.32 freq. 245.74 E(vib) ... 0.31 freq. 254.69 E(vib) ... 0.30 freq. 259.58 E(vib) ... 0.30 freq. 274.81 E(vib) ... 0.28 freq. 276.37 E(vib) ... 0.28 freq. 300.68 E(vib) ... 0.26 freq. 314.51 E(vib) ... 0.25 freq. 318.12 E(vib) ... 0.25 freq. 339.85 E(vib) ... 0.23 freq. 356.74 E(vib) ... 0.22 freq. 376.09 E(vib) ... 0.21 freq. 385.23 E(vib) ... 0.20 freq. 401.18 E(vib) ... 0.19 freq. 411.53 E(vib) ... 0.19 freq. 432.45 E(vib) ... 0.18 freq. 462.12 E(vib) ... 0.16 freq. 466.14 E(vib) ... 0.16 freq. 481.86 E(vib) ... 0.15 freq. 505.25 E(vib) ... 0.14 freq. 519.76 E(vib) ... 0.13 freq. 528.57 E(vib) ... 0.13 freq. 575.54 E(vib) ... 0.11 freq. 581.08 E(vib) ... 0.11 freq. 635.84 E(vib) ... 0.09 freq. 648.56 E(vib) ... 0.08 freq. 683.10 E(vib) ... 0.08 freq. 731.44 E(vib) ... 0.06 freq. 747.06 E(vib) ... 0.06 freq. 756.02 E(vib) ... 0.06 freq. 820.18 E(vib) ... 0.05 freq. 827.49 E(vib) ... 0.04 freq. 834.11 E(vib) ... 0.04 freq. 860.87 E(vib) ... 0.04 freq. 889.58 E(vib) ... 0.04 freq. 904.61 E(vib) ... 0.03 freq. 916.13 E(vib) ... 0.03 freq. 918.79 E(vib) ... 0.03 freq. 943.07 E(vib) ... 0.03 freq. 949.98 E(vib) ... 0.03 freq. 952.92 E(vib) ... 0.03 freq. 973.79 E(vib) ... 0.03 freq. 977.63 E(vib) ... 0.03 freq. 981.07 E(vib) ... 0.02 freq. 987.86 E(vib) ... 0.02 freq. 996.14 E(vib) ... 0.02 freq. 1002.38 E(vib) ... 0.02 freq. 1017.55 E(vib) ... 0.02 freq. 1025.16 E(vib) ... 0.02 freq. 1029.72 E(vib) ... 0.02 freq. 1032.16 E(vib) ... 0.02 freq. 1046.97 E(vib) ... 0.02 freq. 1057.85 E(vib) ... 0.02 freq. 1067.12 E(vib) ... 0.02 freq. 1081.46 E(vib) ... 0.02 freq. 1089.20 E(vib) ... 0.02 freq. 1113.01 E(vib) ... 0.01 freq. 1130.85 E(vib) ... 0.01 freq. 1139.83 E(vib) ... 0.01 freq. 1149.60 E(vib) ... 0.01 freq. 1168.50 E(vib) ... 0.01 freq. 1177.80 E(vib) ... 0.01 freq. 1187.12 E(vib) ... 0.01 freq. 1192.93 E(vib) ... 0.01 freq. 1210.96 E(vib) ... 0.01 freq. 1223.57 E(vib) ... 0.01 freq. 1237.51 E(vib) ... 0.01 freq. 1240.50 E(vib) ... 0.01 freq. 1251.82 E(vib) ... 0.01 freq. 1253.10 E(vib) ... 0.01 freq. 1277.52 E(vib) ... 0.01 freq. 1280.30 E(vib) ... 0.01 freq. 1300.62 E(vib) ... 0.01 freq. 1301.51 E(vib) ... 0.01 freq. 1310.72 E(vib) ... 0.01 freq. 1317.74 E(vib) ... 0.01 freq. 1329.62 E(vib) ... 0.01 freq. 1355.46 E(vib) ... 0.01 freq. 1362.37 E(vib) ... 0.01 freq. 1367.41 E(vib) ... 0.01 freq. 1371.42 E(vib) ... 0.01 freq. 1374.37 E(vib) ... 0.01 freq. 1381.49 E(vib) ... 0.01 freq. 1382.48 E(vib) ... 0.01 freq. 1388.74 E(vib) ... 0.00 freq. 1389.83 E(vib) ... 0.00 freq. 1394.89 E(vib) ... 0.00 freq. 1402.53 E(vib) ... 0.00 freq. 1411.93 E(vib) ... 0.00 freq. 1415.34 E(vib) ... 0.00 freq. 1423.01 E(vib) ... 0.00 freq. 1428.97 E(vib) ... 0.00 freq. 1446.64 E(vib) ... 0.00 freq. 1448.31 E(vib) ... 0.00 freq. 1451.11 E(vib) ... 0.00 freq. 1454.95 E(vib) ... 0.00 freq. 1459.96 E(vib) ... 0.00 freq. 1464.60 E(vib) ... 0.00 freq. 1467.34 E(vib) ... 0.00 freq. 1471.12 E(vib) ... 0.00 freq. 1472.36 E(vib) ... 0.00 freq. 1476.98 E(vib) ... 0.00 freq. 1477.84 E(vib) ... 0.00 freq. 1479.31 E(vib) ... 0.00 freq. 1481.55 E(vib) ... 0.00 freq. 1488.06 E(vib) ... 0.00 freq. 1493.78 E(vib) ... 0.00 freq. 1517.06 E(vib) ... 0.00 freq. 1750.51 E(vib) ... 0.00 freq. 2565.53 E(vib) ... 0.00 freq. 3027.39 E(vib) ... 0.00 freq. 3043.67 E(vib) ... 0.00 freq. 3056.16 E(vib) ... 0.00 freq. 3056.35 E(vib) ... 0.00 freq. 3058.53 E(vib) ... 0.00 freq. 3059.12 E(vib) ... 0.00 freq. 3062.52 E(vib) ... 0.00 freq. 3064.08 E(vib) ... 0.00 freq. 3069.55 E(vib) ... 0.00 freq. 3072.90 E(vib) ... 0.00 freq. 3076.83 E(vib) ... 0.00 freq. 3086.88 E(vib) ... 0.00 freq. 3091.17 E(vib) ... 0.00 freq. 3107.95 E(vib) ... 0.00 freq. 3122.24 E(vib) ... 0.00 freq. 3131.20 E(vib) ... 0.00 freq. 3134.61 E(vib) ... 0.00 freq. 3136.35 E(vib) ... 0.00 freq. 3142.16 E(vib) ... 0.00 freq. 3149.31 E(vib) ... 0.00 freq. 3150.80 E(vib) ... 0.00 freq. 3153.17 E(vib) ... 0.00 freq. 3154.54 E(vib) ... 0.00 freq. 3162.16 E(vib) ... 0.00 freq. 3162.79 E(vib) ... 0.00 freq. 3165.06 E(vib) ... 0.00 freq. 3167.41 E(vib) ... 0.00 freq. 3172.01 E(vib) ... 0.00 freq. 3172.66 E(vib) ... 0.00 freq. 3184.58 E(vib) ... 0.00 freq. 3190.29 E(vib) ... 0.00 freq. 3270.92 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -780.77092707 Eh Zero point energy ... 0.48831026 Eh 306.42 kcal/mol Thermal vibrational correction ... 0.01638353 Eh 10.28 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -780.26340073 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01921607 Eh 12.06 kcal/mol Non-thermal (ZPE) correction 0.48831026 Eh 306.42 kcal/mol ----------------------------------------------------------------------- Total correction 0.50752633 Eh 318.48 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -780.26340073 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -780.26245652 Eh Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.026706 0.006413 0.005901 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.02703600 Eh 16.97 kcal/mol Rotational entropy ... 0.01602801 Eh 10.06 kcal/mol Translational entropy ... 0.02029611 Eh 12.74 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.06336012 Eh 39.76 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12: non-linear molecules ----------------------------------- | sn= 1 | S(rot)= 0.01602801 Eh 10.06 kcal/mol| | sn= 2 | S(rot)= 0.01537356 Eh 9.65 kcal/mol| | sn= 3 | S(rot)= 0.01499072 Eh 9.41 kcal/mol| | sn= 4 | S(rot)= 0.01471910 Eh 9.24 kcal/mol| | sn= 5 | S(rot)= 0.01450841 Eh 9.10 kcal/mol| | sn= 6 | S(rot)= 0.01433627 Eh 9.00 kcal/mol| | sn= 7 | S(rot)= 0.01419072 Eh 8.90 kcal/mol| | sn= 8 | S(rot)= 0.01406464 Eh 8.83 kcal/mol| | sn= 9 | S(rot)= 0.01395343 Eh 8.76 kcal/mol| | sn=10 | S(rot)= 0.01385395 Eh 8.69 kcal/mol| | sn=11 | S(rot)= 0.01376396 Eh 8.64 kcal/mol| | sn=12 | S(rot)= 0.01368181 Eh 8.59 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.01017201 Eh 6.38 kcal/mol| | Cinfv | S(rot)= 0.01082647 Eh 6.79 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -780.26245652 Eh Total entropy correction ... -0.06336012 Eh -39.76 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -780.32581665 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.44511042 Eh 279.31 kcal/mol Maximum memory used throughout the entire PROP-calculation: 363.7 MB Actual Hessian File stored as 5_tsopt.005.hess ------------------------------------------------------------------------------ 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.770927066 Eh Current gradient norm .... 0.014280543 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Evaluating recalculated hessian .... (read) (Reading Exact Hessian)... InHessName: 5_tsopt.hess The file <5_tsopt.hess> is opened as a .hess file done done Projecting the Hessian .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.003457201 -0.001945663 0.000794825 0.002197211 0.002716326 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00345720 and components: 1. 0.00001604 2. 0.00037187 3. -0.00035277 4. 0.00004135 5. -0.00109041 6. -0.00384569 7. 0.02714011 8. -0.05066659 9. -0.02528951 10. -0.00042301 11. 0.00394390 12. 0.00127833 13. -0.00593906 14. -0.00458626 15. 0.03583202 16. 0.03263939 17. 0.01881630 18. 0.00275808 19. 0.00085278 20. 0.00203096 21. 0.00132237 22. -0.00016390 23. -0.00005291 24. 0.00005076 25. -0.00006591 26. -0.00014159 27. 0.00005882 28. 0.00007308 29. -0.00023763 30. 0.00063869 31. 0.00048224 32. -0.00096956 33. -0.00159478 34. 0.00054772 35. 0.00081893 36. 0.00286208 37. 0.00721845 38. -0.00027405 39. -0.00016960 40. 0.00076885 41. 0.00006071 42. -0.00004811 43. 0.00052271 44. 0.00070247 45. 0.00104416 46. 0.00041663 47. 0.00015193 48. -0.13477351 49. 0.46109318 50. -0.00228657 51. -0.00031481 52. 0.00106583 53. 0.00010095 54. -0.00241854 55. 0.00065289 56. -0.00021718 57. -0.00014234 58. -0.00027082 59. 0.00041238 60. 0.00005961 61. 0.00015029 62. -0.00021176 63. 0.00039300 64. 0.00071718 65. -0.00181731 66. 0.00100501 67. 0.00049476 68. -0.00085277 69. 0.00101934 70. 0.00006035 71. -0.00075984 72. -0.00057432 73. 0.00033009 74. -0.00005685 75. 0.00014770 76. -0.00007878 77. -0.00220921 78. 0.00116565 79. 0.00074468 80. 0.00041461 81. 0.00159210 82. -0.00182362 83. 0.00477356 84. 0.00032044 85. -0.00484355 86. 0.00010615 87. 0.01684667 88. -0.00738071 89. 0.01525152 90. -0.05337055 91. 0.02373247 92. -0.00107166 93. 0.01443691 94. -0.02413963 95. 0.00549699 96. 0.01322865 97. -0.00380459 98. -0.00485263 99. 0.01291919 100. -0.14224561 101. -0.06108450 102. 0.14100286 103. 0.01033000 104. -0.02598537 105. 0.00700117 106. 0.01714290 107. -0.01828695 108. -0.01445423 109. 0.00212740 110. 0.00312820 111. -0.00930272 112. 0.00378194 113. 0.00181811 114. 0.00003213 115. -0.00003021 116. 0.00413144 117. -0.00319634 118. -0.00168758 119. 0.00509574 120. 0.00168910 121. 0.00329044 122. -0.00509271 123. -0.00322182 124. 0.00563317 125. -0.01519712 126. 0.01867096 127. -0.00747766 128. 0.00260485 129. -0.00344273 130. -0.00059270 131. 0.00564037 132. -0.00313527 133. -0.00017188 134. 0.00154316 135. 0.00115384 136. 0.00111923 137. 0.00643967 138. -0.00186043 139. -0.00156155 140. -0.00507818 141. 0.01255123 142. -0.00832433 143. -0.07184931 144. 0.25562597 145. -0.01541952 146. -0.03479800 147. -0.00222430 148. -0.00182405 149. -0.01216196 150. 0.01593221 151. -0.00306615 152. 0.00370937 153. 0.01323388 154. -0.00513679 155. 0.00296642 156. -0.00615214 157. -0.00402827 158. -0.00171591 159. 0.00207800 160. 0.00674453 161. 0.00592213 162. -0.00303661 163. -0.00547146 164. -0.00540453 165. -0.00170148 166. -0.00200273 167. 0.00048344 168. -0.00087244 169. -0.00293723 170. 0.00642644 171. -0.11338036 172. 0.00020051 173. -0.00007960 174. -0.00000990 175. 0.00013081 176. -0.00306076 177. -0.00273006 178. -0.00374111 179. -0.00265727 180. -0.00313355 181. 0.00380457 182. 0.00509395 183. 0.00366929 184. 0.00251491 185. 0.00393957 186. 0.00237990 187. 0.00754922 188. 0.00618419 189. 0.00623555 190. 0.00569941 191. 0.00803400 192. 0.00672033 193. -0.00275520 194. -0.00177555 195. 0.00134404 196. -0.00166349 197. 0.00232369 198. 0.00243575 199. 0.04120925 200. -0.00776582 201. -0.01188528 202. -0.00593638 203. 0.04532871 204. 0.04715815 205. 0.03417054 206. 0.03509610 207. 0.03310103 208. 0.04787381 209. 0.01939775 210. 0.04879938 211. -0.00352100 212. -0.02639156 213. -0.02870182 214. -0.05995035 215. -0.08282091 216. 0.02772753 217. 0.04440401 218. -0.15363418 219. -0.09960362 220. 0.05365406 221. -0.14438413 222. -0.09035357 223. 0.01799581 224. 0.00743315 225. 0.01075645 226. 0.02132901 227. 0.01076635 228. 0.00742325 229. 0.02360871 230. 0.02266289 231. 0.01891840 232. 0.01753227 233. 0.02222258 234. 0.02127676 235. 0.04104111 236. 0.03849708 237. 0.04472505 238. 0.04579431 239. 0.04325027 240. 0.04947825 241. -0.00933885 242. -0.00357862 243. -0.00449797 244. -0.01245346 245. -0.00669323 246. -0.00761258 247. 0.00058048 248. 0.01575411 249. 0.02233482 250. 0.00768926 251. 0.02286290 252. 0.02944360 253. 0.03287102 254. 0.02759668 255. -0.18294909 256. -0.18822342 257. -0.20227727 258. -0.16117290 259. 0.02388327 260. -0.03187860 261. 0.01354284 262. 0.06479625 263. 0.24985242 264. 0.19409055 265. -0.28011765 266. -0.19365119 267. 0.02501393 268. -0.27772899 269. -0.19126252 270. 0.02740259 271. -0.00821591 272. -0.01962942 273. -0.01837576 274. -0.00813823 275. -0.01955175 276. -0.01829809 277. 0.02148796 278. 0.03295765 279. 0.03044380 280. 0.01173791 281. 0.02320760 282. 0.02069374 283. -0.03375666 284. 0.02690864 285. 0.02149085 286. -0.02397706 287. 0.03668824 288. 0.03127045 289. -0.01548266 290. -0.02386103 291. -0.01804293 292. -0.00260593 293. -0.00115642 294. -0.00016515 295. -0.00378396 296. -0.00233445 297. -0.01813632 298. -0.00134318 299. -0.01557605 300. -0.02395442 301. 0.01883836 302. -0.02410714 303. 0.07121399 304. 0.13381834 Lambda that maximizes along the TS mode: 0.00016417 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00055047 step = -0.05139519 In cycle 2: lambdaN = -0.00030061 step = -0.00024986 In cycle 3: lambdaN = -0.00029758 step = -0.00000303 In cycle 4: lambdaN = -0.00029758 step = 0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0516 fct2 99990.0519 fct3 0.0000 lambda1 -0.0519 lambda2 -99990.0519 Using lambda anyway Hessian diagonal increased by 0.0021 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00131154 and components: 1. 0.00001604 2. 0.00037187 3. -0.00035277 4. 0.00004135 5. -0.00109041 6. -0.00384569 7. 0.02714011 8. -0.05066659 9. -0.02528951 10. -0.00042301 11. 0.00394390 12. 0.00127833 13. -0.00593906 14. -0.00458626 15. 0.03583202 16. 0.03263939 17. 0.01881630 18. 0.00275808 19. 0.00085278 20. 0.00203096 21. 0.00132237 22. -0.00016390 23. -0.00005291 24. 0.00005076 25. -0.00006591 26. -0.00014159 27. 0.00005882 28. 0.00007308 29. -0.00023763 30. 0.00063869 31. 0.00048224 32. -0.00096956 33. -0.00159478 34. 0.00054772 35. 0.00081893 36. 0.00286208 37. 0.00721845 38. -0.00027405 39. -0.00016960 40. 0.00076885 41. 0.00006071 42. -0.00004811 43. 0.00052271 44. 0.00070247 45. 0.00104416 46. 0.00041663 47. 0.00015193 48. -0.13477351 49. 0.46109318 50. -0.00228657 51. -0.00031481 52. 0.00106583 53. 0.00010095 54. -0.00241854 55. 0.00065289 56. -0.00021718 57. -0.00014234 58. -0.00027082 59. 0.00041238 60. 0.00005961 61. 0.00015029 62. -0.00021176 63. 0.00039300 64. 0.00071718 65. -0.00181731 66. 0.00100501 67. 0.00049476 68. -0.00085277 69. 0.00101934 70. 0.00006035 71. -0.00075984 72. -0.00057432 73. 0.00033009 74. -0.00005685 75. 0.00014770 76. -0.00007878 77. -0.00220921 78. 0.00116565 79. 0.00074468 80. 0.00041461 81. 0.00159210 82. -0.00182362 83. 0.00477356 84. 0.00032044 85. -0.00484355 86. 0.00010615 87. 0.01684667 88. -0.00738071 89. 0.01525152 90. -0.05337055 91. 0.02373247 92. -0.00107166 93. 0.01443691 94. -0.02413963 95. 0.00549699 96. 0.01322865 97. -0.00380459 98. -0.00485263 99. 0.01291919 100. -0.14224561 101. -0.06108450 102. 0.14100286 103. 0.01033000 104. -0.02598537 105. 0.00700117 106. 0.01714290 107. -0.01828695 108. -0.01445423 109. 0.00212740 110. 0.00312820 111. -0.00930272 112. 0.00378194 113. 0.00181811 114. 0.00003213 115. -0.00003021 116. 0.00413144 117. -0.00319634 118. -0.00168758 119. 0.00509574 120. 0.00168910 121. 0.00329044 122. -0.00509271 123. -0.00322182 124. 0.00563317 125. -0.01519712 126. 0.01867096 127. -0.00747766 128. 0.00260485 129. -0.00344273 130. -0.00059270 131. 0.00564037 132. -0.00313527 133. -0.00017188 134. 0.00154316 135. 0.00115384 136. 0.00111923 137. 0.00643967 138. -0.00186043 139. -0.00156155 140. -0.00507818 141. 0.01255123 142. -0.00832433 143. -0.07184931 144. 0.25562597 145. -0.01541952 146. -0.03479800 147. -0.00222430 148. -0.00182405 149. -0.01216196 150. 0.01593221 151. -0.00306615 152. 0.00370937 153. 0.01323388 154. -0.00513679 155. 0.00296642 156. -0.00615214 157. -0.00402827 158. -0.00171591 159. 0.00207800 160. 0.00674453 161. 0.00592213 162. -0.00303661 163. -0.00547146 164. -0.00540453 165. -0.00170148 166. -0.00200273 167. 0.00048344 168. -0.00087244 169. -0.00293723 170. 0.00642644 171. -0.11338036 172. 0.00020051 173. -0.00007960 174. -0.00000990 175. 0.00013081 176. -0.00306076 177. -0.00273006 178. -0.00374111 179. -0.00265727 180. -0.00313355 181. 0.00380457 182. 0.00509395 183. 0.00366929 184. 0.00251491 185. 0.00393957 186. 0.00237990 187. 0.00754922 188. 0.00618419 189. 0.00623555 190. 0.00569941 191. 0.00803400 192. 0.00672033 193. -0.00275520 194. -0.00177555 195. 0.00134404 196. -0.00166349 197. 0.00232369 198. 0.00243575 199. 0.04120925 200. -0.00776582 201. -0.01188528 202. -0.00593638 203. 0.04532871 204. 0.04715815 205. 0.03417054 206. 0.03509610 207. 0.03310103 208. 0.04787381 209. 0.01939775 210. 0.04879938 211. -0.00352100 212. -0.02639156 213. -0.02870182 214. -0.05995035 215. -0.08282091 216. 0.02772753 217. 0.04440401 218. -0.15363418 219. -0.09960362 220. 0.05365406 221. -0.14438413 222. -0.09035357 223. 0.01799581 224. 0.00743315 225. 0.01075645 226. 0.02132901 227. 0.01076635 228. 0.00742325 229. 0.02360871 230. 0.02266289 231. 0.01891840 232. 0.01753227 233. 0.02222258 234. 0.02127676 235. 0.04104111 236. 0.03849708 237. 0.04472505 238. 0.04579431 239. 0.04325027 240. 0.04947825 241. -0.00933885 242. -0.00357862 243. -0.00449797 244. -0.01245346 245. -0.00669323 246. -0.00761258 247. 0.00058048 248. 0.01575411 249. 0.02233482 250. 0.00768926 251. 0.02286290 252. 0.02944360 253. 0.03287102 254. 0.02759668 255. -0.18294909 256. -0.18822342 257. -0.20227727 258. -0.16117290 259. 0.02388327 260. -0.03187860 261. 0.01354284 262. 0.06479625 263. 0.24985242 264. 0.19409055 265. -0.28011765 266. -0.19365119 267. 0.02501393 268. -0.27772899 269. -0.19126252 270. 0.02740259 271. -0.00821591 272. -0.01962942 273. -0.01837576 274. -0.00813823 275. -0.01955175 276. -0.01829809 277. 0.02148796 278. 0.03295765 279. 0.03044380 280. 0.01173791 281. 0.02320760 282. 0.02069374 283. -0.03375666 284. 0.02690864 285. 0.02149085 286. -0.02397706 287. 0.03668824 288. 0.03127045 289. -0.01548266 290. -0.02386103 291. -0.01804293 292. -0.00260593 293. -0.00115642 294. -0.00016515 295. -0.00378396 296. -0.00233445 297. -0.01813632 298. -0.00134318 299. -0.01557605 300. -0.02395442 301. 0.01883836 302. -0.02410714 303. 0.07121399 304. 0.13381834 Lambda that maximizes along the TS mode: 0.00035643 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00021322 step = 0.00021322 In cycle 2: lambdaN = -0.00064200 step = 0.00042878 In cycle 3: lambdaN = -0.00129603 step = 0.00065402 In cycle 4: lambdaN = -0.00171018 step = 0.00041416 In cycle 5: lambdaN = -0.00176134 step = 0.00005116 In cycle 6: lambdaN = -0.00176182 step = 0.00000048 In cycle 7: lambdaN = -0.00176182 step = 0.00000000 Lambda that minimizes along all other modes: -0.00176182 Calculated stepsize too large ( 0.8553 > 0.1000). Scaled with 0.1169. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0057353933 Transforming coordinates: Iter 0: RMS(Cart)= 0.0174365543 RMS(Int)= 0.0057350748 done Storing new coordinates .... done The predicted energy change is .... 0.003766122 Previously predicted energy change .... 0.073811919 Actually observed energy change .... -0.000081055 Ratio of predicted to observed change .... 0.001098131 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000810552 0.0000050000 NO RMS gradient 0.0004844226 0.0001000000 NO MAX gradient 0.0047477844 0.0003000000 NO RMS step 0.0057353933 0.0020000000 NO MAX step 0.0350771578 0.0040000000 NO ........................................................ Max(Bonds) 0.0077 Max(Angles) 0.55 Max(Dihed) 2.01 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3313 -0.000012 0.0000 1.3313 2. B(C 2,C 1) 1.5221 0.000116 -0.0005 1.5217 3. B(C 3,C 2) 1.5386 -0.000057 0.0001 1.5388 4. B(C 4,C 2) 1.5408 0.000049 -0.0003 1.5405 5. B(C 5,C 4) 1.5297 0.000105 -0.0000 1.5297 6. B(C 6,C 5) 1.5412 0.000215 0.0001 1.5413 7. B(C 7,C 6) 1.5651 0.000162 -0.0010 1.5641 8. B(C 8,C 6) 1.5010 -0.001018 0.0015 1.5025 9. B(C 9,C 8) 1.4930 -0.001185 0.0006 1.4936 10. B(C 10,C 9) 1.5200 -0.000439 0.0001 1.5200 11. B(C 11,C 10) 1.5176 -0.000056 -0.0001 1.5174 12. B(C 12,C 11) 1.5384 -0.000823 0.0001 1.5385 13. B(C 13,C 12) 1.5389 -0.000176 0.0002 1.5391 14. B(C 14,C 12) 1.5336 -0.000258 0.0002 1.5338 15. B(C 15,C 8) 1.4269 -0.003727 0.0000 1.4269 16. B(C 15,C 12) 1.5582 0.000282 -0.0008 1.5574 17. B(C 16,C 15) 1.5363 0.001335 -0.0007 1.5355 18. B(C 17,C 16) 1.5238 -0.000767 0.0001 1.5239 19. B(C 18,C 17) 1.5216 -0.000208 -0.0001 1.5216 20. B(C 18,C 6) 1.5495 -0.000175 0.0000 1.5495 21. B(C 19,C 18) 1.5280 -0.000116 -0.0000 1.5280 22. B(C 19,C 2) 1.5391 -0.000167 0.0001 1.5392 23. B(H 20,C 0) 1.0939 0.000073 -0.0001 1.0938 24. B(H 21,C 0) 1.0910 -0.000001 -0.0000 1.0910 25. B(H 22,C 1) 1.0963 0.000036 0.0000 1.0963 26. B(H 23,C 3) 1.0995 -0.000018 0.0000 1.0996 27. B(H 24,C 3) 1.1006 0.000001 0.0000 1.1007 28. B(H 25,C 3) 1.0990 -0.000001 0.0000 1.0990 29. B(H 26,C 4) 1.0998 0.000029 -0.0000 1.0997 30. B(H 27,C 4) 1.1019 0.000003 -0.0000 1.1018 31. B(H 28,C 5) 1.0996 0.000018 -0.0000 1.0996 32. B(H 29,C 5) 1.1031 -0.000045 0.0000 1.1031 33. B(H 30,C 7) 1.0983 0.000003 0.0001 1.0983 34. B(H 31,C 7) 1.0992 -0.000031 -0.0000 1.0991 35. B(H 32,C 7) 1.0975 -0.000018 -0.0000 1.0975 36. B(H 33,C 9) 1.1071 0.000238 -0.0001 1.1070 37. B(H 34,C 9) 1.1000 0.000138 -0.0002 1.0998 38. B(H 35,C 10) 1.1035 0.000008 -0.0000 1.1035 39. B(H 36,C 10) 1.0972 0.000011 0.0000 1.0972 40. B(H 37,C 11) 1.1034 0.000047 -0.0000 1.1034 41. B(H 38,C 11) 1.0992 0.000003 -0.0000 1.0992 42. B(H 39,C 13) 1.0971 0.000033 0.0000 1.0971 43. B(H 40,C 13) 1.1012 -0.000010 -0.0000 1.1012 44. B(H 41,C 13) 1.0992 0.000005 -0.0000 1.0992 45. B(H 42,C 14) 1.0996 0.000066 -0.0000 1.0996 46. B(H 43,C 14) 1.1010 0.000037 -0.0000 1.1010 47. B(H 44,C 14) 1.0989 0.000039 -0.0000 1.0989 48. B(H 45,C 15) 1.1754 -0.004322 0.0047 1.1801 49. B(H 45,C 8) 1.5379 -0.004748 -0.0077 1.5302 0.46 50. B(H 46,C 16) 1.1006 -0.000168 0.0001 1.1007 51. B(H 47,C 16) 1.0947 0.000038 0.0000 1.0948 52. B(H 48,C 17) 1.1010 0.000010 -0.0001 1.1009 53. B(H 49,C 17) 1.0987 -0.000018 -0.0000 1.0987 54. B(H 50,C 18) 1.1065 -0.000041 0.0001 1.1066 55. B(H 51,C 19) 1.1034 -0.000013 -0.0000 1.1034 56. B(H 52,C 19) 1.1022 -0.000005 0.0000 1.1022 57. A(H 20,C 0,H 21) 116.68 0.000035 -0.01 116.68 58. A(C 1,C 0,H 21) 121.10 0.000042 -0.03 121.07 59. A(C 1,C 0,H 20) 122.22 -0.000078 0.03 122.25 60. A(C 2,C 1,H 22) 116.08 0.000200 -0.12 115.96 61. A(C 0,C 1,C 2) 125.25 -0.000290 0.13 125.38 62. A(C 0,C 1,H 22) 118.65 0.000090 -0.02 118.63 63. A(C 4,C 2,C 19) 108.40 0.000074 0.01 108.41 64. A(C 3,C 2,C 4) 110.72 -0.000004 -0.00 110.72 65. A(C 1,C 2,C 4) 110.31 -0.000133 0.15 110.46 66. A(C 1,C 2,C 3) 108.43 0.000126 -0.11 108.32 67. A(C 3,C 2,C 19) 110.66 -0.000087 0.02 110.68 68. A(C 1,C 2,C 19) 108.29 0.000022 -0.06 108.23 69. A(H 24,C 3,H 25) 107.90 0.000005 0.03 107.94 70. A(H 23,C 3,H 25) 107.56 -0.000000 0.00 107.57 71. A(H 23,C 3,H 24) 107.80 0.000017 -0.02 107.79 72. A(C 2,C 3,H 23) 110.36 -0.000028 0.02 110.37 73. A(C 2,C 3,H 25) 110.05 -0.000007 -0.04 110.01 74. A(C 2,C 3,H 24) 112.98 0.000013 0.00 112.98 75. A(C 5,C 4,H 26) 108.53 0.000067 -0.07 108.46 76. A(C 2,C 4,H 27) 108.90 0.000041 0.00 108.90 77. A(C 2,C 4,C 5) 113.57 -0.000113 0.00 113.57 78. A(C 2,C 4,H 26) 109.85 0.000018 0.04 109.89 79. A(C 5,C 4,H 27) 109.73 0.000017 0.01 109.75 80. A(H 26,C 4,H 27) 105.98 -0.000023 0.02 106.00 81. A(C 6,C 5,H 28) 110.35 -0.000001 -0.01 110.34 82. A(C 4,C 5,C 6) 111.99 0.000074 0.04 112.03 83. A(C 4,C 5,H 28) 108.55 -0.000038 -0.02 108.52 84. A(C 4,C 5,H 29) 109.83 -0.000025 -0.01 109.82 85. A(C 6,C 5,H 29) 108.99 -0.000031 0.01 109.00 86. A(H 28,C 5,H 29) 107.00 0.000018 -0.00 107.00 87. A(C 5,C 6,C 18) 109.30 -0.000160 -0.06 109.24 88. A(C 7,C 6,C 18) 111.99 0.000039 0.02 112.01 89. A(C 8,C 6,C 18) 111.61 0.000247 -0.07 111.54 90. A(C 7,C 6,C 8) 99.72 -0.000407 0.22 99.94 91. A(C 5,C 6,C 8) 114.24 0.000141 -0.10 114.14 92. A(C 5,C 6,C 7) 109.73 0.000135 0.01 109.74 93. A(H 30,C 7,H 32) 108.04 0.000121 -0.05 107.99 94. A(C 6,C 7,H 32) 108.89 -0.000266 0.08 108.96 95. A(H 30,C 7,H 31) 108.45 -0.000029 -0.02 108.43 96. A(C 6,C 7,H 31) 113.27 0.000098 -0.05 113.22 97. A(C 6,C 7,H 30) 110.52 0.000045 0.01 110.53 98. A(H 31,C 7,H 32) 107.51 0.000035 0.02 107.53 99. A(C 6,C 8,C 15) 121.58 0.000213 -0.05 121.52 100. A(C 15,C 8,H 45) 46.53 -0.000354 0.36 46.88 101. A(C 9,C 8,H 45) 101.00 -0.000076 0.32 101.32 102. A(C 6,C 8,H 45) 118.15 0.000166 -0.49 117.67 103. A(C 6,C 8,C 9) 118.71 -0.000168 -0.02 118.69 104. A(C 9,C 8,C 15) 119.64 -0.000066 0.09 119.72 105. A(C 8,C 9,C 10) 114.55 0.000457 -0.01 114.54 106. A(C 10,C 9,H 34) 112.12 0.000119 -0.05 112.07 107. A(H 33,C 9,H 34) 104.84 -0.000010 0.05 104.89 108. A(C 8,C 9,H 34) 108.10 -0.000284 0.07 108.18 109. A(C 10,C 9,H 33) 111.17 -0.000075 -0.01 111.16 110. A(C 8,C 9,H 33) 105.39 -0.000271 -0.04 105.35 111. A(C 9,C 10,C 11) 109.08 -0.000459 0.04 109.12 112. A(C 11,C 10,H 36) 111.48 0.000128 -0.02 111.46 113. A(H 35,C 10,H 36) 106.21 -0.000150 0.00 106.22 114. A(C 9,C 10,H 36) 109.48 0.000274 -0.01 109.46 115. A(C 11,C 10,H 35) 110.90 0.000389 -0.01 110.88 116. A(C 9,C 10,H 35) 109.65 -0.000170 -0.00 109.65 117. A(C 10,C 11,C 12) 112.64 -0.000455 0.02 112.66 118. A(H 37,C 11,H 38) 106.55 0.000078 -0.00 106.55 119. A(C 12,C 11,H 38) 108.54 0.000105 -0.02 108.52 120. A(C 10,C 11,H 38) 111.40 0.000049 -0.01 111.39 121. A(C 12,C 11,H 37) 109.05 -0.000088 -0.00 109.05 122. A(C 10,C 11,H 37) 108.45 0.000336 0.02 108.47 123. A(C 11,C 12,C 14) 110.74 0.000033 -0.00 110.73 124. A(C 11,C 12,C 13) 107.32 0.000075 -0.02 107.31 125. A(C 14,C 12,C 15) 109.24 0.000183 0.03 109.27 126. A(C 13,C 12,C 15) 108.97 0.000029 -0.03 108.94 127. A(C 11,C 12,C 15) 111.13 -0.000192 0.03 111.16 128. A(C 13,C 12,C 14) 109.39 -0.000133 -0.02 109.38 129. A(H 39,C 13,H 41) 107.07 -0.000151 0.01 107.09 130. A(H 40,C 13,H 41) 107.59 0.000023 0.00 107.59 131. A(C 12,C 13,H 41) 108.31 0.000279 -0.02 108.29 132. A(H 39,C 13,H 40) 108.91 0.000036 0.01 108.93 133. A(C 12,C 13,H 40) 111.71 -0.000147 0.01 111.72 134. A(C 12,C 13,H 39) 113.00 -0.000036 -0.02 112.98 135. A(H 43,C 14,H 44) 107.80 -0.000021 -0.00 107.79 136. A(H 42,C 14,H 44) 107.52 -0.000061 -0.01 107.51 137. A(C 12,C 14,H 44) 109.72 0.000195 -0.03 109.69 138. A(H 42,C 14,H 43) 108.27 0.000031 0.01 108.28 139. A(C 12,C 14,H 43) 111.81 0.000012 0.01 111.82 140. A(C 12,C 14,H 42) 111.57 -0.000156 0.02 111.59 141. A(C 16,C 15,H 45) 105.96 0.000331 -0.13 105.83 142. A(C 12,C 15,C 16) 115.70 -0.000927 0.04 115.74 143. A(C 12,C 15,H 45) 107.48 0.000293 0.10 107.59 144. A(C 8,C 15,H 45) 71.71 -0.000071 -0.55 71.16 0.26 145. A(C 8,C 15,C 16) 120.87 0.000380 0.04 120.90 146. A(C 8,C 15,C 12) 121.17 0.000468 0.10 121.27 147. A(H 46,C 16,H 47) 105.71 0.000160 -0.02 105.69 148. A(C 15,C 16,C 17) 114.94 -0.000295 0.06 115.00 149. A(C 17,C 16,H 47) 110.31 -0.000354 0.01 110.32 150. A(C 15,C 16,H 47) 108.54 0.000272 -0.06 108.48 151. A(C 17,C 16,H 46) 109.39 -0.000210 0.05 109.44 152. A(C 15,C 16,H 46) 107.52 0.000487 -0.05 107.47 153. A(C 16,C 17,C 18) 110.80 -0.000504 0.03 110.83 154. A(C 18,C 17,H 49) 110.00 0.000061 0.01 110.01 155. A(C 16,C 17,H 49) 109.31 0.000293 -0.02 109.29 156. A(C 18,C 17,H 48) 109.78 0.000215 -0.02 109.75 157. A(H 48,C 17,H 49) 106.08 -0.000055 0.01 106.09 158. A(C 16,C 17,H 48) 110.76 0.000015 -0.00 110.75 159. A(C 6,C 18,C 17) 110.80 -0.000146 -0.01 110.79 160. A(C 19,C 18,H 50) 107.50 0.000064 -0.01 107.49 161. A(C 17,C 18,H 50) 107.84 0.000120 0.01 107.85 162. A(C 6,C 18,H 50) 106.01 -0.000101 0.02 106.02 163. A(C 17,C 18,C 19) 112.25 -0.000138 -0.01 112.24 164. A(C 6,C 18,C 19) 112.09 0.000209 0.01 112.10 165. A(H 51,C 19,H 52) 105.71 0.000005 0.01 105.72 166. A(C 18,C 19,H 52) 108.25 -0.000025 -0.00 108.25 167. A(C 2,C 19,H 52) 109.27 0.000031 -0.01 109.26 168. A(C 18,C 19,H 51) 109.57 0.000032 0.00 109.57 169. A(C 2,C 19,H 51) 109.18 0.000003 0.00 109.18 170. A(C 2,C 19,C 18) 114.50 -0.000042 -0.00 114.49 171. A(C 8,H 45,C 15) 61.76 0.000425 0.20 61.96 172. D(H 22,C 1,C 0,H 20) -179.31 0.000075 -0.02 -179.33 173. D(C 2,C 1,C 0,H 21) 178.53 0.000034 -0.20 178.33 174. D(H 22,C 1,C 0,H 21) 0.43 0.000037 0.00 0.43 175. D(C 2,C 1,C 0,H 20) -1.21 0.000072 -0.22 -1.43 176. D(C 3,C 2,C 1,C 0) -73.73 0.000621 -2.01 -75.74 177. D(C 4,C 2,C 1,H 22) -134.19 0.000610 -2.01 -136.20 178. D(C 19,C 2,C 1,C 0) 166.15 0.000641 -2.00 164.15 179. D(C 4,C 2,C 1,C 0) 47.67 0.000615 -2.01 45.66 180. D(C 3,C 2,C 1,H 22) 104.41 0.000616 -2.01 102.40 181. D(H 24,C 3,C 2,C 19) -59.33 -0.000026 0.05 -59.28 182. D(H 24,C 3,C 2,C 4) 60.90 0.000007 0.06 60.96 183. D(H 23,C 3,C 2,C 4) -178.34 0.000018 0.05 -178.28 184. D(H 23,C 3,C 2,C 1) -57.19 -0.000067 0.16 -57.03 185. D(H 24,C 3,C 2,C 1) -177.95 -0.000078 0.17 -177.78 186. D(H 23,C 3,C 2,C 19) 61.44 -0.000015 0.04 61.48 187. D(H 26,C 4,C 2,C 19) 174.99 0.000016 -0.11 174.88 188. D(C 5,C 4,C 2,C 1) 171.65 -0.000010 -0.03 171.62 189. D(H 26,C 4,C 2,C 3) 53.43 0.000079 -0.14 53.29 190. D(H 26,C 4,C 2,C 1) -66.60 0.000010 -0.09 -66.69 191. D(C 5,C 4,C 2,C 19) 53.24 -0.000004 -0.05 53.19 192. D(C 5,C 4,C 2,C 3) -68.32 0.000058 -0.07 -68.39 193. D(H 28,C 5,C 4,H 27) -56.88 -0.000007 0.03 -56.86 194. D(H 28,C 5,C 4,H 26) 58.51 0.000012 0.02 58.53 195. D(C 6,C 5,C 4,H 27) 65.20 0.000014 0.02 65.22 196. D(H 28,C 5,C 4,C 2) -179.02 0.000007 0.01 -179.00 197. D(C 6,C 5,C 4,H 26) -179.41 0.000032 0.01 -179.40 198. D(C 6,C 5,C 4,C 2) -56.94 0.000027 0.01 -56.93 199. D(C 8,C 6,C 5,C 4) -179.29 0.000234 -0.20 -179.49 200. D(C 7,C 6,C 5,H 29) 169.97 -0.000100 -0.00 169.97 201. D(C 7,C 6,C 5,C 4) -68.30 -0.000104 0.02 -68.28 202. D(C 7,C 6,C 5,H 28) 52.74 -0.000102 0.00 52.75 203. D(C 8,C 6,C 5,H 29) 58.98 0.000238 -0.22 58.76 204. D(C 8,C 6,C 5,H 28) -58.25 0.000236 -0.22 -58.46 205. D(H 31,C 7,C 6,C 8) -42.50 0.000044 -0.26 -42.76 206. D(H 31,C 7,C 6,C 5) -162.77 0.000038 -0.27 -163.03 207. D(H 30,C 7,C 6,C 18) -162.41 0.000186 -0.27 -162.67 208. D(H 30,C 7,C 6,C 8) 79.42 0.000108 -0.31 79.11 209. D(H 31,C 7,C 6,C 18) 75.67 0.000121 -0.22 75.45 210. D(H 30,C 7,C 6,C 5) -40.84 0.000102 -0.32 -41.16 211. D(C 15,C 8,C 6,C 7) 95.20 0.000301 -0.10 95.10 212. D(C 15,C 8,C 6,C 5) -147.89 0.000278 0.00 -147.88 213. D(C 9,C 8,C 6,C 18) 153.46 -0.000054 -0.01 153.46 214. D(C 9,C 8,C 6,C 7) -88.08 -0.000129 0.11 -87.97 215. D(C 9,C 8,C 6,C 5) 28.84 -0.000152 0.21 29.05 216. D(C 15,C 8,C 6,C 18) -23.26 0.000376 -0.22 -23.47 217. D(H 33,C 9,C 8,H 45) -163.84 0.000115 -0.02 -163.86 218. D(H 33,C 9,C 8,C 15) -117.93 -0.000331 0.57 -117.36 219. D(H 33,C 9,C 8,C 6) 65.28 0.000081 0.37 65.65 220. D(C 10,C 9,C 8,H 45) -41.32 0.000108 -0.07 -41.40 221. D(C 10,C 9,C 8,C 15) 4.59 -0.000338 0.52 5.10 222. D(C 10,C 9,C 8,C 6) -172.20 0.000074 0.32 -171.88 223. D(H 35,C 10,C 9,H 33) -166.12 0.000031 -0.10 -166.22 224. D(H 35,C 10,C 9,C 8) 74.55 0.000120 -0.03 74.52 225. D(C 11,C 10,C 9,H 34) -170.74 -0.000038 -0.09 -170.83 226. D(C 11,C 10,C 9,H 33) 72.26 -0.000052 -0.11 72.15 227. D(C 11,C 10,C 9,C 8) -47.07 0.000037 -0.04 -47.11 228. D(H 35,C 10,C 9,H 34) -49.12 0.000045 -0.08 -49.20 229. D(H 37,C 11,C 10,H 35) -177.14 0.000196 -0.10 -177.24 230. D(H 37,C 11,C 10,C 9) -56.28 -0.000069 -0.09 -56.37 231. D(H 37,C 11,C 10,H 36) 64.73 0.000049 -0.09 64.65 232. D(C 12,C 11,C 10,H 36) -174.47 -0.000121 -0.07 -174.53 233. D(C 12,C 11,C 10,H 35) -56.34 0.000026 -0.08 -56.42 234. D(C 12,C 11,C 10,C 9) 64.52 -0.000239 -0.07 64.45 235. D(C 14,C 12,C 11,H 38) -39.52 0.000110 -0.19 -39.71 236. D(C 14,C 12,C 11,H 37) -155.23 0.000007 -0.17 -155.40 237. D(C 14,C 12,C 11,C 10) 84.32 -0.000062 -0.20 84.12 238. D(C 13,C 12,C 11,H 38) 79.82 0.000013 -0.22 79.60 239. D(C 13,C 12,C 11,H 37) -35.88 -0.000089 -0.21 -36.09 240. D(C 13,C 12,C 11,C 10) -156.34 -0.000159 -0.24 -156.57 241. D(H 40,C 13,C 12,C 15) -48.43 0.000092 0.05 -48.38 242. D(H 40,C 13,C 12,C 14) -167.80 -0.000068 0.04 -167.76 243. D(H 40,C 13,C 12,C 11) 72.00 -0.000077 0.06 72.06 244. D(H 39,C 13,C 12,C 15) 74.80 0.000000 0.06 74.86 245. D(H 39,C 13,C 12,C 14) -44.57 -0.000160 0.05 -44.52 246. D(H 39,C 13,C 12,C 11) -164.77 -0.000169 0.07 -164.69 247. D(H 43,C 14,C 12,C 15) 67.48 -0.000040 -0.05 67.44 248. D(H 43,C 14,C 12,C 13) -173.32 0.000025 -0.07 -173.39 249. D(H 43,C 14,C 12,C 11) -55.23 0.000056 -0.10 -55.34 250. D(H 42,C 14,C 12,C 15) -53.93 0.000022 -0.08 -54.01 251. D(H 42,C 14,C 12,C 13) 65.27 0.000088 -0.10 65.16 252. D(H 42,C 14,C 12,C 11) -176.64 0.000118 -0.14 -176.78 253. D(C 16,C 15,C 12,C 14) 68.07 0.000017 0.06 68.13 254. D(C 16,C 15,C 12,C 13) -51.39 0.000053 0.08 -51.31 255. D(C 8,C 15,C 12,C 14) -128.88 -0.000215 0.71 -128.17 256. D(C 8,C 15,C 12,C 13) 111.66 -0.000180 0.72 112.38 257. D(C 8,C 15,C 12,C 11) -6.40 -0.000176 0.74 -5.65 258. D(C 16,C 15,C 8,H 45) -98.04 -0.000260 0.48 -97.56 259. D(C 16,C 15,C 8,C 9) -174.34 0.000076 -0.23 -174.57 260. D(C 16,C 15,C 8,C 6) 2.35 -0.000361 -0.02 2.33 261. D(C 16,C 15,C 12,C 11) -169.45 0.000056 0.10 -169.35 262. D(C 12,C 15,C 8,H 45) 99.78 0.000201 -0.21 99.57 263. D(C 12,C 15,C 8,C 9) 23.48 0.000538 -0.91 22.57 264. D(C 12,C 15,C 8,C 6) -159.83 0.000101 -0.70 -160.53 265. D(H 46,C 16,C 15,H 45) 33.50 -0.000338 1.07 34.56 0.28 266. D(H 46,C 16,C 15,C 12) -85.48 -0.000391 1.01 -84.47 267. D(H 46,C 16,C 15,C 8) 111.42 -0.000176 0.35 111.77 268. D(C 17,C 16,C 15,H 45) -88.56 -0.000236 1.01 -87.55 0.28 269. D(C 17,C 16,C 15,C 12) 152.47 -0.000288 0.95 153.42 270. D(C 17,C 16,C 15,C 8) -10.64 -0.000074 0.29 -10.35 271. D(H 48,C 17,C 16,H 47) 40.97 0.000095 -0.30 40.67 272. D(H 48,C 17,C 16,H 46) 156.83 -0.000036 -0.28 156.55 273. D(H 48,C 17,C 16,C 15) -82.13 0.000236 -0.27 -82.40 274. D(C 18,C 17,C 16,H 47) 163.05 0.000033 -0.31 162.73 275. D(C 18,C 17,C 16,H 46) -81.08 -0.000098 -0.30 -81.38 276. D(C 18,C 17,C 16,C 15) 39.95 0.000174 -0.29 39.66 277. D(C 19,C 18,C 17,H 49) 50.96 -0.000092 0.05 51.00 278. D(C 19,C 18,C 17,H 48) -65.41 -0.000186 0.04 -65.37 279. D(C 19,C 18,C 17,C 16) 171.94 -0.000013 0.05 171.99 280. D(C 6,C 18,C 17,H 49) 177.12 -0.000035 0.04 177.17 281. D(C 6,C 18,C 17,H 48) 60.76 -0.000129 0.04 60.80 282. D(C 6,C 18,C 17,C 16) -61.89 0.000043 0.04 -61.85 283. D(C 19,C 18,C 6,C 8) 179.10 -0.000199 0.19 179.29 284. D(C 19,C 18,C 6,C 7) 68.26 0.000132 -0.05 68.21 285. D(C 19,C 18,C 6,C 5) -53.55 0.000046 -0.04 -53.59 286. D(C 17,C 18,C 6,C 8) 52.84 -0.000063 0.21 53.05 287. D(C 17,C 18,C 6,C 7) -58.00 0.000269 -0.03 -58.03 288. D(C 17,C 18,C 6,C 5) -179.81 0.000183 -0.02 -179.83 289. D(C 2,C 19,C 18,H 50) -61.52 0.000008 0.03 -61.49 290. D(C 2,C 19,C 18,C 17) -179.95 -0.000099 0.03 -179.92 291. D(C 2,C 19,C 18,C 6) 54.59 0.000039 0.04 54.63 292. D(H 51,C 19,C 2,C 4) 70.86 0.000025 0.02 70.88 293. D(H 51,C 19,C 2,C 3) -167.54 0.000014 0.03 -167.51 294. D(H 51,C 19,C 2,C 1) -48.82 0.000129 -0.13 -48.95 295. D(C 18,C 19,C 2,C 4) -52.38 0.000010 0.01 -52.36 296. D(C 18,C 19,C 2,C 3) 69.22 -0.000001 0.02 69.25 297. D(H 51,C 19,C 18,C 6) -68.44 0.000041 0.04 -68.40 298. D(C 18,C 19,C 2,C 1) -172.06 0.000115 -0.13 -172.20 299. D(H 51,C 19,C 18,H 50) 175.45 0.000010 0.02 175.48 300. D(H 51,C 19,C 18,C 17) 57.02 -0.000098 0.03 57.05 301. D(C 8,H 45,C 15,C 16) 117.87 0.000320 -0.01 117.86 302. D(C 8,H 45,C 15,C 12) -117.87 -0.000427 0.02 -117.85 303. D(C 15,H 45,C 8,C 9) 120.65 0.000100 -0.31 120.34 304. D(C 15,H 45,C 8,C 6) -108.12 -0.000073 -0.41 -108.53 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 0.730 %) Internal coordinates : 0.000 s ( 0.015 %) B/P matrices and projection : 0.012 s ( 3.891 %) Hessian update/contruction : 0.273 s (90.015 %) Making the step : 0.012 s ( 4.046 %) Converting the step to Cartesian: 0.001 s ( 0.303 %) Storing new data : 0.000 s ( 0.017 %) Checking convergence : 0.000 s ( 0.017 %) Final printing : 0.003 s ( 0.964 %) Total time : 0.303 s Time for energy+gradient : 70.578 s Time for complete geometry iter : 1091.473 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 22 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.639641 -0.193923 -1.356141 C 4.505611 -0.890831 -1.381024 C 3.305649 -0.653441 -0.475935 C 3.634343 -1.212015 0.919704 C 2.979171 0.850016 -0.397930 C 1.666816 1.154331 0.326755 C 0.468496 0.432442 -0.320164 C 0.186472 1.039605 -1.733785 C -0.848706 0.708099 0.347950 C -1.042987 2.019340 1.036352 C -2.327673 2.125132 1.841898 C -3.484870 1.619212 1.000760 C -3.363757 0.122709 0.665134 C -4.190927 -0.129346 -0.608025 C -3.915937 -0.736805 1.809168 C -1.882669 -0.274297 0.392527 C -1.665628 -1.675001 -0.198080 C -0.397067 -1.834855 -1.027280 C 0.764278 -1.086979 -0.389190 C 2.093470 -1.382996 -1.082202 H 5.793444 0.646459 -0.673206 H 6.467661 -0.441993 -2.021885 H 4.419144 -1.728613 -2.082847 H 3.896175 -2.277898 0.853471 H 2.798650 -1.114546 1.629336 H 4.500347 -0.683354 1.341972 H 3.792401 1.383148 0.115746 H 2.944265 1.261084 -1.419630 H 1.507412 2.242251 0.318610 H 1.743133 0.847431 1.383590 H 0.284993 2.133254 -1.709890 H -0.810779 0.788887 -2.122038 H 0.925834 0.648101 -2.444057 H -1.011589 2.779798 0.232456 H -0.152711 2.219885 1.650085 H -2.231727 1.539146 2.772018 H -2.480990 3.166856 2.150462 H -3.513548 2.197732 0.061620 H -4.448546 1.787733 1.501835 H -4.392437 -1.193293 -0.784338 H -3.704774 0.294778 -1.500401 H -5.163898 0.368626 -0.491465 H -3.784501 -1.809950 1.608769 H -3.429245 -0.502590 2.768595 H -4.992883 -0.551535 1.924879 H -1.316070 -0.270137 1.427759 H -1.647396 -2.387892 0.640349 H -2.545073 -1.940586 -0.793542 H -0.554145 -1.471509 -2.054559 H -0.153431 -2.902533 -1.115872 H 0.852585 -1.428949 0.659517 H 2.016384 -1.129493 -2.153350 H 2.267588 -2.470696 -1.044484 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.657377 -0.366461 -2.562734 1 C 6.0000 0 12.011 8.514371 -1.683427 -2.609757 2 C 6.0000 0 12.011 6.246772 -1.234825 -0.899388 3 C 6.0000 0 12.011 6.867913 -2.290376 1.737989 4 C 6.0000 0 12.011 5.629818 1.606297 -0.751978 5 C 6.0000 0 12.011 3.149826 2.181370 0.617478 6 C 6.0000 0 12.011 0.885328 0.817196 -0.605022 7 C 6.0000 0 12.011 0.352380 1.964569 -3.276378 8 C 6.0000 0 12.011 -1.603822 1.338113 0.657531 9 C 6.0000 0 12.011 -1.970960 3.816000 1.958421 10 C 6.0000 0 12.011 -4.398665 4.015917 3.480683 11 C 6.0000 0 12.011 -6.585449 3.059867 1.891162 12 C 6.0000 0 12.011 -6.356580 0.231887 1.256920 13 C 6.0000 0 12.011 -7.919705 -0.244428 -1.149001 14 C 6.0000 0 12.011 -7.400048 -1.392359 3.418832 15 C 6.0000 0 12.011 -3.557728 -0.518345 0.741769 16 C 6.0000 0 12.011 -3.147582 -3.165293 -0.374316 17 C 6.0000 0 12.011 -0.750347 -3.467374 -1.941278 18 C 6.0000 0 12.011 1.444276 -2.054092 -0.735463 19 C 6.0000 0 12.011 3.956086 -2.613484 -2.045066 20 H 1.0000 0 1.008 10.948022 1.221630 -1.272176 21 H 1.0000 0 1.008 12.222109 -0.835246 -3.820808 22 H 1.0000 0 1.008 8.350972 -3.266606 -3.936010 23 H 1.0000 0 1.008 7.362703 -4.304604 1.612826 24 H 1.0000 0 1.008 5.288683 -2.106187 3.079000 25 H 1.0000 0 1.008 8.504424 -1.291352 2.535960 26 H 1.0000 0 1.008 7.166600 2.613770 0.218728 27 H 1.0000 0 1.008 5.563855 2.383103 -2.682713 28 H 1.0000 0 1.008 2.848595 4.237241 0.602086 29 H 1.0000 0 1.008 3.294044 1.601413 2.614607 30 H 1.0000 0 1.008 0.538558 4.031266 -3.231223 31 H 1.0000 0 1.008 -1.532150 1.490780 -4.010070 32 H 1.0000 0 1.008 1.749572 1.224734 -4.618598 33 H 1.0000 0 1.008 -1.911627 5.253057 0.439279 34 H 1.0000 0 1.008 -0.288582 4.194974 3.118209 35 H 1.0000 0 1.008 -4.217353 2.908564 5.238355 36 H 1.0000 0 1.008 -4.688393 5.984490 4.063785 37 H 1.0000 0 1.008 -6.639643 4.153112 0.116445 38 H 1.0000 0 1.008 -8.406533 3.378327 2.838056 39 H 1.0000 0 1.008 -8.300503 -2.254997 -1.482184 40 H 1.0000 0 1.008 -7.001008 0.557050 -2.835348 41 H 1.0000 0 1.008 -9.758353 0.696602 -0.928735 42 H 1.0000 0 1.008 -7.151671 -3.420309 3.040133 43 H 1.0000 0 1.008 -6.480334 -0.949757 5.231886 44 H 1.0000 0 1.008 -9.435182 -1.042250 3.637494 45 H 1.0000 0 1.008 -2.487011 -0.510485 2.698074 46 H 1.0000 0 1.008 -3.113127 -4.512463 1.210085 47 H 1.0000 0 1.008 -4.809491 -3.667177 -1.499577 48 H 1.0000 0 1.008 -1.047182 -2.780748 -3.882555 49 H 1.0000 0 1.008 -0.289942 -5.484992 -2.108692 50 H 1.0000 0 1.008 1.611153 -2.700321 1.246307 51 H 1.0000 0 1.008 3.810413 -2.134432 -4.069242 52 H 1.0000 0 1.008 4.285120 -4.668938 -1.973788 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331287056081 0.00000000 0.00000000 C 2 1 0 1.521659253133 125.37725074 0.00000000 C 3 2 1 1.538783303181 108.32431384 284.27908402 C 3 2 1 1.540472791272 110.45711590 45.68682100 C 5 3 2 1.529723215612 113.57582022 171.61864932 C 6 5 3 1.541298536136 112.02345413 303.06574799 C 7 6 5 1.564131917473 109.73739522 291.71760095 C 7 6 5 1.502459282151 114.14428597 180.50835449 C 9 7 6 1.493651722694 118.68825822 29.04367693 C 10 9 7 1.520038047560 114.53674490 188.11571620 C 11 10 9 1.517423127652 109.12089821 312.89273130 C 12 11 10 1.538451595950 112.65683311 64.45196194 C 13 12 11 1.539050203418 107.30545844 203.42537477 C 13 12 11 1.533779962679 110.73491978 84.11709592 C 9 7 6 1.426942968914 121.52251250 212.11453558 C 16 9 7 1.535543741995 120.90211037 2.33022476 C 17 16 9 1.523934447860 115.00037080 349.65271602 C 18 17 16 1.521577781505 110.83079113 39.66543023 C 19 18 17 1.527954355352 112.24310326 171.98715847 H 1 2 3 1.093752655092 122.25389393 358.62769182 H 1 2 3 1.091041490223 121.06741277 178.38666297 H 2 1 3 1.096316715030 118.63221647 181.98447307 H 4 3 2 1.099568238657 110.37166988 302.96902871 H 4 3 2 1.100663471339 112.98110842 182.21023922 H 4 3 2 1.098979366643 110.01082759 61.51537208 H 5 3 2 1.099743100693 109.88071388 293.30182504 H 5 3 2 1.101847339192 108.89693991 49.00052705 H 6 5 3 1.099566319628 108.52324684 180.99569747 H 6 5 3 1.103137187113 109.82543653 64.34304724 H 8 7 6 1.098337678125 110.52931063 318.84263231 H 8 7 6 1.099140037992 113.22174133 196.96726459 H 8 7 6 1.097460124794 108.96364395 77.35896196 H 10 9 7 1.107036114443 105.34743502 65.64982880 H 10 9 7 1.099762776217 108.17917556 313.89368159 H 11 10 9 1.103498309943 109.64820451 74.52107809 H 11 10 9 1.097226593164 109.46361419 190.66914982 H 12 11 10 1.103400372440 108.47026881 303.63460989 H 12 11 10 1.099157530176 111.39475221 186.67294765 H 14 13 12 1.097121630368 112.98418565 195.30519230 H 14 13 12 1.101163692899 111.71730389 72.06176000 H 14 13 12 1.099196928796 108.28963640 313.74913626 H 15 13 12 1.099579743968 111.58892349 183.21829875 H 15 13 12 1.101010804079 111.81584877 304.66200918 H 15 13 12 1.098875923141 109.68742088 64.18891238 H 16 9 7 1.180151626958 71.16106933 99.89520387 H 17 16 9 1.100686154294 107.46755991 111.76847665 H 17 16 9 1.094775527663 108.47854475 225.60633692 H 18 17 16 1.100907625677 110.75277925 277.59940251 H 18 17 16 1.098699939416 109.29291996 161.07192977 H 19 18 17 1.106584327836 107.84495791 53.77249139 H 20 19 18 1.103433074664 109.57274235 57.05316890 H 20 19 18 1.102193190070 108.24552498 302.21669732 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515767941628 0.00000000 0.00000000 C 2 1 0 2.875519257568 125.37725074 0.00000000 C 3 2 1 2.907879022463 108.32431384 284.27908402 C 3 2 1 2.911071692262 110.45711590 45.68682100 C 5 3 2 2.890757938208 113.57582022 171.61864932 C 6 5 3 2.912632123910 112.02345413 303.06574799 C 7 6 5 2.955780961350 109.73739522 291.71760095 C 7 6 5 2.839236570633 114.14428597 180.50835449 C 9 7 6 2.822592695351 118.68825822 29.04367693 C 10 9 7 2.872455623028 114.53674490 188.11571620 C 11 10 9 2.867514140540 109.12089821 312.89273130 C 12 11 10 2.907252186640 112.65683311 64.45196194 C 13 12 11 2.908383390815 107.30545844 203.42537477 C 13 12 11 2.898424079160 110.73491978 84.11709592 C 9 7 6 2.696531419971 121.52251250 212.11453558 C 16 9 7 2.901757139027 120.90211037 2.33022476 C 17 16 9 2.879818752504 115.00037080 349.65271602 C 18 17 16 2.875365298503 110.83079113 39.66543023 C 19 18 17 2.887415276747 112.24310326 171.98715847 H 1 2 3 2.066892976374 122.25389393 358.62769182 H 1 2 3 2.061769617267 121.06741277 178.38666297 H 2 1 3 2.071738347447 118.63221647 181.98447307 H 4 3 2 2.077882836619 110.37166988 302.96902871 H 4 3 2 2.079952526442 112.98110842 182.21023922 H 4 3 2 2.076770029785 110.01082759 61.51537208 H 5 3 2 2.078213277980 109.88071388 293.30182504 H 5 3 2 2.082189712463 108.89693991 49.00052705 H 6 5 3 2.077879210181 108.52324684 180.99569747 H 6 5 3 2.084627171787 109.82543653 64.34304724 H 8 7 6 2.075557414223 110.52931063 318.84263231 H 8 7 6 2.077073654634 113.22174133 196.96726459 H 8 7 6 2.073899078760 108.96364395 77.35896196 H 10 9 7 2.091995076658 105.34743502 65.64982880 H 10 9 7 2.078250459330 108.17917556 313.89368159 H 11 10 9 2.085309595038 109.64820451 74.52107809 H 11 10 9 2.073457767935 109.46361419 190.66914982 H 12 11 10 2.085124519978 108.47026881 303.63460989 H 12 11 10 2.077106710070 111.39475221 186.67294765 H 14 13 12 2.073259416996 112.98418565 195.30519230 H 14 13 12 2.080897808196 111.71730389 72.06176000 H 14 13 12 2.077181162673 108.28963640 313.74913626 H 15 13 12 2.077904578507 111.58892349 183.21829875 H 15 13 12 2.080608890198 111.81584877 304.66200918 H 15 13 12 2.076574549896 109.68742088 64.18891238 H 16 9 7 2.230163371452 71.16106933 99.89520387 H 17 16 9 2.079995391014 107.46755991 111.76847665 H 17 16 9 2.068825925403 108.47854475 225.60633692 H 18 17 16 2.080413911275 110.75277925 277.59940251 H 18 17 16 2.076241988852 109.29291996 161.07192977 H 19 18 17 2.091141323700 107.84495791 53.77249139 H 20 19 18 2.085186318225 109.57274235 57.05316890 H 20 19 18 2.082843275906 108.24552498 302.21669732 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19156 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43542 la=0 lb=0: 6651 shell pairs la=1 lb=0: 7326 shell pairs la=1 lb=1: 2041 shell pairs la=2 lb=0: 1945 shell pairs la=2 lb=1: 1049 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.917581865729 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.643e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554476 Total number of batches ... 8690 Average number of points per batch ... 63 Average number of grid points per atom ... 10462 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57790 Total number of batches ... 482 Average number of points per batch ... 119 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124921 Total number of batches ... 1002 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243056 Total number of batches ... 1924 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7703916033906353 0.00e+00 3.95e-05 2.21e-03 8.95e-03 0.700 5.6 2 -780.7705534098954558 -1.62e-04 3.59e-05 2.15e-03 7.43e-03 0.700 2.0 ***Turning on AO-DIIS*** 3 -780.7706907347810557 -1.37e-04 3.27e-05 2.10e-03 5.96e-03 0.700 2.0 4 -780.7708002161512013 -1.09e-04 8.85e-05 5.77e-03 4.51e-03 0.000 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7711166386347941 -3.16e-04 1.03e-05 5.08e-04 5.66e-04 2.2 *** Restarting incremental Fock matrix formation *** 6 -780.7711199253044470 -3.29e-06 6.46e-06 2.43e-04 1.28e-04 5.8 7 -780.7711207657644081 -8.40e-07 3.58e-06 1.35e-04 4.13e-05 3.0 8 -780.7711208611203801 -9.54e-08 1.23e-06 3.05e-05 7.13e-06 2.7 9 -780.7711208805189926 -1.94e-08 5.18e-07 1.33e-05 4.07e-06 2.4 10 -780.7711208917271506 -1.12e-08 9.76e-08 3.27e-06 6.16e-07 2.1 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.688 sec) Old exchange energy : -62.126442853 Eh New exchange energy : -62.126413330 Eh Exchange energy change after final integration : 0.000029523 Eh Total energy after final integration : -780.771091369 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77109136884030 Eh -21245.86151 eV Components: Nuclear Repulsion : 1735.91758186572861 Eh 47236.71887 eV Electronic Energy : -2516.68870275745576 Eh -68482.58119 eV One Electron Energy: -4480.87469976013926 Eh -121930.79942 eV Two Electron Energy: 1964.18599700268351 Eh 53448.21823 eV Virial components: Potential Energy : -1551.99016593426995 Eh -42231.79944 eV Kinetic Energy : 771.21907456542954 Eh 20985.93792 eV Virial Ratio : 2.01238560756396 DFT components: N(Alpha) : 76.000006364583 electrons N(Beta) : 76.000006364583 electrons N(Total) : 152.000012729166 electrons E(XC) : -58.015467294819 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.1208e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.2712e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.7585e-08 Tolerance : 5.0000e-09 Last DIIS Error ... 5.6641e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.1602e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.5008e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 38 sec Finished LeanSCF after 40.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 102.3 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1615, 0.0000, -0.0479) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.771091368840 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.4 sec) XC gradient ... done ( 5.1 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000322136 -0.000603294 0.000608222 2 C : -0.000155286 0.000364867 -0.000513131 3 C : 0.000087675 -0.000566913 0.000460389 4 C : 0.000131128 0.000414439 0.000122414 5 C : -0.000270839 0.000049348 -0.000423684 6 C : 0.000058398 0.000109280 0.000061179 7 C : -0.000318626 -0.000557903 0.001277187 8 C : -0.000603063 0.000159480 -0.000104218 9 C : -0.003470160 -0.003389281 0.000698588 10 C : -0.000400992 -0.001594327 0.000585049 11 C : -0.000066946 0.000046365 -0.000179701 12 C : 0.000146920 -0.000350502 -0.000273985 13 C : -0.000255203 -0.000010839 -0.000703038 14 C : -0.000173546 0.000192045 0.000360400 15 C : -0.000208263 0.000282494 -0.000318827 16 C : 0.005716372 0.003596598 0.005591521 17 C : -0.000485715 -0.000981455 0.000096592 18 C : -0.000516223 -0.000132917 -0.000262418 19 C : -0.000044983 0.000100949 0.000180007 20 C : 0.000032612 -0.000219833 0.000263060 21 H : 0.000003004 -0.000009129 0.000107485 22 H : -0.000014418 0.000032878 -0.000025822 23 H : -0.000244025 0.000455585 -0.000533957 24 H : -0.000033768 0.000010476 -0.000010116 25 H : 0.000018462 0.000053639 0.000018581 26 H : 0.000004232 0.000002351 0.000001835 27 H : 0.000053266 0.000007966 -0.000053989 28 H : 0.000014034 0.000018765 0.000008875 29 H : -0.000027852 0.000011106 0.000038502 30 H : 0.000040732 -0.000059091 -0.000062712 31 H : 0.000144973 -0.000014117 -0.000037236 32 H : -0.000018432 0.000138572 0.000037232 33 H : 0.000032825 -0.000095279 0.000113152 34 H : 0.000068695 0.000076646 -0.000214031 35 H : 0.000179112 -0.000092459 -0.000012850 36 H : 0.000286339 0.000129749 0.000064176 37 H : -0.000037350 -0.000030567 0.000118111 38 H : 0.000000035 -0.000156093 -0.000142820 39 H : 0.000032834 0.000004627 0.000065966 40 H : 0.000066577 -0.000034737 -0.000060470 41 H : 0.000042667 0.000049051 0.000051583 42 H : -0.000069035 -0.000100605 -0.000110682 43 H : 0.000109837 -0.000044731 -0.000026183 44 H : -0.000011773 0.000043735 0.000035579 45 H : -0.000042876 -0.000072216 0.000074569 46 H : -0.000894641 0.002736926 -0.006443738 47 H : 0.000602135 -0.000031608 -0.000235276 48 H : 0.000136766 -0.000168252 -0.000181686 49 H : -0.000104803 0.000171661 0.000073420 50 H : 0.000097913 0.000050731 -0.000156699 51 H : 0.000006357 0.000094555 -0.000014189 52 H : 0.000052545 -0.000093422 -0.000016071 53 H : -0.000019763 0.000004680 0.000003856 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0001202715 -0.0000951137 0.0003575120 Norm of the Cartesian gradient ... 0.0127686033 RMS gradient ... 0.0010126161 MAX gradient ... 0.0064437381 ------- TIMINGS ------- Total SCF gradient time .... 23.360 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.176 sec ( 0.8%) RI-J Coulomb gradient .... 0.686 sec ( 2.9%) COSX gradient .... 17.357 sec ( 74.3%) XC gradient .... 5.139 sec ( 22.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 108.9 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.771091369 Eh Current gradient norm .... 0.012768603 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.003046220 -0.002294175 0.000821924 0.002193968 0.002718526 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00304622 and components: 1. 0.00003573 2. 0.00235688 3. -0.00066408 4. 0.00199897 5. 0.00109701 6. 0.00394792 7. -0.02578726 8. 0.04879755 9. 0.02482142 10. 0.00050783 11. -0.00369312 12. -0.00112908 13. 0.00572043 14. 0.00437431 15. -0.03472195 16. -0.03166261 17. -0.01839751 18. -0.00292345 19. -0.00075201 20. -0.00175327 21. -0.00113318 22. -0.00045760 23. 0.00085493 24. -0.00002808 25. -0.00003046 26. -0.00009909 27. -0.00026049 28. -0.00011440 29. 0.00040488 30. -0.00059179 31. -0.00041440 32. 0.00086882 33. 0.00154020 34. -0.00047481 35. -0.00087352 36. -0.00290138 37. -0.00689316 38. 0.00031759 39. 0.00015914 40. -0.00075460 41. -0.00005713 42. 0.00001753 43. -0.00053911 44. -0.00065505 45. -0.00100317 46. -0.00041249 47. -0.00017143 48. 0.13050823 49. -0.44695657 50. 0.00226301 51. 0.00033989 52. -0.00089919 53. -0.00009494 54. 0.00228092 55. -0.00065963 56. 0.00017125 57. 0.00060388 58. 0.00199443 59. -0.00259946 60. 0.00656631 61. -0.00783965 62. 0.00162804 63. -0.00117481 64. -0.00057021 65. -0.00680157 66. 0.00543758 67. -0.00115650 68. 0.00427784 69. -0.00318519 70. -0.00025525 71. 0.00179048 72. -0.00020182 73. 0.00184453 74. -0.00006928 75. 0.00416667 76. -0.00002329 77. 0.00263982 78. -0.00357520 79. -0.00184774 80. -0.00167734 81. -0.00143987 82. 0.00030552 83. -0.00427893 84. 0.00035396 85. 0.00499024 86. 0.00002324 87. -0.01576349 88. 0.00704871 89. -0.01422020 90. 0.05036010 91. -0.02251695 92. 0.00070046 93. -0.01371306 94. 0.02348160 95. -0.00541294 96. -0.01252894 97. 0.00355278 98. 0.00426178 99. -0.01198242 100. 0.13783406 101. 0.05556949 102. -0.13193261 103. -0.01000276 104. 0.02467246 105. -0.00722388 106. -0.01674082 107. 0.01781016 108. 0.01342960 109. -0.00188726 110. -0.00205737 111. 0.00888271 112. -0.00363831 113. -0.00184898 114. 0.00004893 115. 0.00007203 116. -0.00392785 117. 0.00313744 118. 0.00159866 119. -0.00485531 120. -0.00159494 121. -0.00301108 122. 0.00462865 123. 0.00346436 124. -0.00525301 125. 0.01467542 126. -0.01858788 127. 0.00728453 128. -0.00257843 129. 0.00328051 130. 0.00049296 131. -0.00555361 132. 0.00301820 133. 0.00022034 134. -0.00132211 135. -0.00104727 136. -0.00111914 137. -0.00637672 138. 0.00177440 139. 0.00179866 140. 0.00476067 141. -0.01012540 142. 0.00849392 143. 0.06791631 144. -0.24766364 145. 0.01450368 146. 0.03339701 147. 0.00207408 148. 0.00066166 149. 0.01246649 150. -0.01511410 151. 0.00270052 152. -0.00307231 153. -0.01384374 154. 0.00512155 155. -0.00269107 156. 0.00646144 157. 0.00415864 158. 0.00166153 159. -0.00220703 160. -0.00636357 161. -0.00624104 162. 0.00288397 163. 0.00590193 164. 0.00517005 165. 0.00164863 166. 0.00267570 167. 0.00012796 168. -0.00002955 169. 0.00299687 170. -0.00678297 171. 0.10982957 172. -0.00052558 173. 0.01284418 174. -0.00079622 175. 0.01311482 176. 0.12999908 177. 0.14181703 178. 0.12578083 179. 0.12856139 180. 0.14325472 181. -0.00805280 182. -0.01066168 183. -0.00855474 184. -0.01380936 185. -0.01591629 186. -0.00594586 187. -0.00159725 188. -0.00563481 189. 0.00095057 190. -0.00104589 191. -0.00618617 192. -0.00363835 193. 0.00213242 194. 0.00144959 195. -0.00242123 196. 0.00168892 197. -0.00310406 198. -0.00286473 199. -0.03822270 200. 0.00753309 201. 0.01161172 202. 0.00537162 203. -0.04230133 204. -0.04446281 205. -0.02950613 206. -0.03012305 207. -0.02860255 208. -0.04278932 209. -0.01531937 210. -0.04340623 211. 0.00488132 212. 0.02603691 213. 0.03091892 214. 0.06057118 215. 0.08172677 216. -0.02477094 217. -0.04202437 218. 0.14778426 219. 0.09439083 220. -0.05033898 221. 0.13946964 222. 0.08607621 223. -0.01755314 224. -0.00841020 225. -0.01041101 226. -0.02080000 227. -0.01165707 228. -0.00716415 229. -0.02295522 230. -0.02200362 231. -0.01834635 232. -0.01696355 233. -0.02157242 234. -0.02062081 235. -0.03697328 236. -0.03460538 237. -0.04040221 238. -0.04132375 239. -0.03895584 240. -0.04475268 241. 0.00827485 242. 0.00308263 243. 0.00347092 244. 0.01143845 245. 0.00624622 246. 0.00663452 247. -0.00054454 248. -0.01591392 249. -0.02186563 250. -0.00748555 251. -0.02285493 252. -0.02880664 253. -0.03609190 254. -0.03058971 255. 0.17239052 256. 0.17789271 257. 0.19154420 258. 0.15366364 259. -0.02022605 260. 0.03485297 261. -0.01693822 262. -0.06476289 263. -0.23865258 264. -0.18357357 265. 0.26042474 266. 0.17709197 267. -0.03414862 268. 0.25880321 269. 0.17547044 270. -0.03577016 271. 0.01634895 272. 0.02754289 273. 0.02604324 274. 0.01620881 275. 0.02740275 276. 0.02590310 277. -0.02301385 278. -0.03481340 279. -0.03203244 280. -0.01334466 281. -0.02514421 282. -0.02236325 283. 0.03026015 284. -0.02713161 285. -0.02177360 286. 0.02019131 287. -0.03720045 288. -0.03184244 289. 0.01611316 290. 0.02439042 291. 0.01859060 292. 0.00007472 293. -0.00211100 294. 0.00645063 295. 0.00264362 296. 0.00045790 297. 0.01956101 298. 0.00901953 299. 0.01708358 300. 0.02536083 301. -0.01901161 302. 0.02332100 303. -0.06586248 304. -0.12632827 Lambda that maximizes along the TS mode: 0.00036241 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00044735 step = -0.05184683 In cycle 2: lambdaN = -0.00033116 step = -0.00011619 In cycle 3: lambdaN = -0.00033245 step = 0.00000129 In cycle 4: lambdaN = -0.00033245 step = 0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0520 fct2 99990.0523 fct3 0.0000 lambda1 -0.0523 lambda2 -99990.0523 Using lambda anyway Hessian diagonal increased by 0.0025 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00055204 and components: 1. 0.00003573 2. 0.00235688 3. -0.00066408 4. 0.00199897 5. 0.00109701 6. 0.00394792 7. -0.02578726 8. 0.04879755 9. 0.02482142 10. 0.00050783 11. -0.00369312 12. -0.00112908 13. 0.00572043 14. 0.00437431 15. -0.03472195 16. -0.03166261 17. -0.01839751 18. -0.00292345 19. -0.00075201 20. -0.00175327 21. -0.00113318 22. -0.00045760 23. 0.00085493 24. -0.00002808 25. -0.00003046 26. -0.00009909 27. -0.00026049 28. -0.00011440 29. 0.00040488 30. -0.00059179 31. -0.00041440 32. 0.00086882 33. 0.00154020 34. -0.00047481 35. -0.00087352 36. -0.00290138 37. -0.00689316 38. 0.00031759 39. 0.00015914 40. -0.00075460 41. -0.00005713 42. 0.00001753 43. -0.00053911 44. -0.00065505 45. -0.00100317 46. -0.00041249 47. -0.00017143 48. 0.13050823 49. -0.44695657 50. 0.00226301 51. 0.00033989 52. -0.00089919 53. -0.00009494 54. 0.00228092 55. -0.00065963 56. 0.00017125 57. 0.00060388 58. 0.00199443 59. -0.00259946 60. 0.00656631 61. -0.00783965 62. 0.00162804 63. -0.00117481 64. -0.00057021 65. -0.00680157 66. 0.00543758 67. -0.00115650 68. 0.00427784 69. -0.00318519 70. -0.00025525 71. 0.00179048 72. -0.00020182 73. 0.00184453 74. -0.00006928 75. 0.00416667 76. -0.00002329 77. 0.00263982 78. -0.00357520 79. -0.00184774 80. -0.00167734 81. -0.00143987 82. 0.00030552 83. -0.00427893 84. 0.00035396 85. 0.00499024 86. 0.00002324 87. -0.01576349 88. 0.00704871 89. -0.01422020 90. 0.05036010 91. -0.02251695 92. 0.00070046 93. -0.01371306 94. 0.02348160 95. -0.00541294 96. -0.01252894 97. 0.00355278 98. 0.00426178 99. -0.01198242 100. 0.13783406 101. 0.05556949 102. -0.13193261 103. -0.01000276 104. 0.02467246 105. -0.00722388 106. -0.01674082 107. 0.01781016 108. 0.01342960 109. -0.00188726 110. -0.00205737 111. 0.00888271 112. -0.00363831 113. -0.00184898 114. 0.00004893 115. 0.00007203 116. -0.00392785 117. 0.00313744 118. 0.00159866 119. -0.00485531 120. -0.00159494 121. -0.00301108 122. 0.00462865 123. 0.00346436 124. -0.00525301 125. 0.01467542 126. -0.01858788 127. 0.00728453 128. -0.00257843 129. 0.00328051 130. 0.00049296 131. -0.00555361 132. 0.00301820 133. 0.00022034 134. -0.00132211 135. -0.00104727 136. -0.00111914 137. -0.00637672 138. 0.00177440 139. 0.00179866 140. 0.00476067 141. -0.01012540 142. 0.00849392 143. 0.06791631 144. -0.24766364 145. 0.01450368 146. 0.03339701 147. 0.00207408 148. 0.00066166 149. 0.01246649 150. -0.01511410 151. 0.00270052 152. -0.00307231 153. -0.01384374 154. 0.00512155 155. -0.00269107 156. 0.00646144 157. 0.00415864 158. 0.00166153 159. -0.00220703 160. -0.00636357 161. -0.00624104 162. 0.00288397 163. 0.00590193 164. 0.00517005 165. 0.00164863 166. 0.00267570 167. 0.00012796 168. -0.00002955 169. 0.00299687 170. -0.00678297 171. 0.10982957 172. -0.00052558 173. 0.01284418 174. -0.00079622 175. 0.01311482 176. 0.12999908 177. 0.14181703 178. 0.12578083 179. 0.12856139 180. 0.14325472 181. -0.00805280 182. -0.01066168 183. -0.00855474 184. -0.01380936 185. -0.01591629 186. -0.00594586 187. -0.00159725 188. -0.00563481 189. 0.00095057 190. -0.00104589 191. -0.00618617 192. -0.00363835 193. 0.00213242 194. 0.00144959 195. -0.00242123 196. 0.00168892 197. -0.00310406 198. -0.00286473 199. -0.03822270 200. 0.00753309 201. 0.01161172 202. 0.00537162 203. -0.04230133 204. -0.04446281 205. -0.02950613 206. -0.03012305 207. -0.02860255 208. -0.04278932 209. -0.01531937 210. -0.04340623 211. 0.00488132 212. 0.02603691 213. 0.03091892 214. 0.06057118 215. 0.08172677 216. -0.02477094 217. -0.04202437 218. 0.14778426 219. 0.09439083 220. -0.05033898 221. 0.13946964 222. 0.08607621 223. -0.01755314 224. -0.00841020 225. -0.01041101 226. -0.02080000 227. -0.01165707 228. -0.00716415 229. -0.02295522 230. -0.02200362 231. -0.01834635 232. -0.01696355 233. -0.02157242 234. -0.02062081 235. -0.03697328 236. -0.03460538 237. -0.04040221 238. -0.04132375 239. -0.03895584 240. -0.04475268 241. 0.00827485 242. 0.00308263 243. 0.00347092 244. 0.01143845 245. 0.00624622 246. 0.00663452 247. -0.00054454 248. -0.01591392 249. -0.02186563 250. -0.00748555 251. -0.02285493 252. -0.02880664 253. -0.03609190 254. -0.03058971 255. 0.17239052 256. 0.17789271 257. 0.19154420 258. 0.15366364 259. -0.02022605 260. 0.03485297 261. -0.01693822 262. -0.06476289 263. -0.23865258 264. -0.18357357 265. 0.26042474 266. 0.17709197 267. -0.03414862 268. 0.25880321 269. 0.17547044 270. -0.03577016 271. 0.01634895 272. 0.02754289 273. 0.02604324 274. 0.01620881 275. 0.02740275 276. 0.02590310 277. -0.02301385 278. -0.03481340 279. -0.03203244 280. -0.01334466 281. -0.02514421 282. -0.02236325 283. 0.03026015 284. -0.02713161 285. -0.02177360 286. 0.02019131 287. -0.03720045 288. -0.03184244 289. 0.01611316 290. 0.02439042 291. 0.01859060 292. 0.00007472 293. -0.00211100 294. 0.00645063 295. 0.00264362 296. 0.00045790 297. 0.01956101 298. 0.00901953 299. 0.01708358 300. 0.02536083 301. -0.01901161 302. 0.02332100 303. -0.06586248 304. -0.12632827 Lambda that maximizes along the TS mode: 0.00086918 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00021077 step = 0.00021077 In cycle 2: lambdaN = -0.00062452 step = 0.00041375 In cycle 3: lambdaN = -0.00121939 step = 0.00059487 In cycle 4: lambdaN = -0.00155868 step = 0.00033929 In cycle 5: lambdaN = -0.00159498 step = 0.00003630 In cycle 6: lambdaN = -0.00159525 step = 0.00000027 In cycle 7: lambdaN = -0.00159525 step = 0.00000000 Lambda that minimizes along all other modes: -0.00159525 Calculated stepsize too large ( 1.0763 > 0.1000). Scaled with 0.0929. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0057353933 Transforming coordinates: Iter 0: RMS(Cart)= 0.0198617091 RMS(Int)= 0.0057277127 done Storing new coordinates .... done The predicted energy change is .... 0.009047117 Previously predicted energy change .... 0.003766122 Actually observed energy change .... -0.000164303 Ratio of predicted to observed change .... 0.043626595 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001643031 0.0000050000 NO RMS gradient 0.0004341434 0.0001000000 NO MAX gradient 0.0041979962 0.0003000000 NO RMS step 0.0057353933 0.0020000000 NO MAX step 0.0278745144 0.0040000000 NO ........................................................ Max(Bonds) 0.0148 Max(Angles) 1.17 Max(Dihed) 1.55 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3313 -0.000028 0.0000 1.3313 2. B(C 2,C 1) 1.5217 0.000106 -0.0003 1.5214 3. B(C 3,C 2) 1.5388 -0.000029 0.0001 1.5388 4. B(C 4,C 2) 1.5405 0.000054 -0.0002 1.5403 5. B(C 5,C 4) 1.5297 0.000090 0.0000 1.5298 6. B(C 6,C 5) 1.5413 0.000174 0.0002 1.5415 7. B(C 7,C 6) 1.5641 0.000144 -0.0014 1.5627 8. B(C 8,C 6) 1.5025 -0.000897 0.0024 1.5049 9. B(C 9,C 8) 1.4937 -0.001053 0.0012 1.4948 10. B(C 10,C 9) 1.5200 -0.000388 0.0001 1.5201 11. B(C 11,C 10) 1.5174 -0.000055 -0.0002 1.5172 12. B(C 12,C 11) 1.5385 -0.000735 0.0000 1.5385 13. B(C 13,C 12) 1.5391 -0.000146 0.0003 1.5393 14. B(C 14,C 12) 1.5338 -0.000239 0.0003 1.5341 15. B(C 15,C 8) 1.4269 -0.003313 -0.0010 1.4259 16. B(C 15,C 12) 1.5574 0.000243 -0.0014 1.5560 17. B(C 16,C 15) 1.5355 0.001183 -0.0011 1.5345 18. B(C 17,C 16) 1.5239 -0.000679 -0.0000 1.5239 19. B(C 18,C 17) 1.5216 -0.000178 -0.0001 1.5215 20. B(C 18,C 6) 1.5495 -0.000156 -0.0000 1.5495 21. B(C 19,C 18) 1.5280 -0.000097 -0.0001 1.5279 22. B(C 19,C 2) 1.5392 -0.000136 0.0001 1.5393 23. B(H 20,C 0) 1.0938 0.000059 -0.0001 1.0937 24. B(H 21,C 0) 1.0910 -0.000002 -0.0000 1.0910 25. B(H 22,C 1) 1.0963 0.000014 0.0000 1.0964 26. B(H 23,C 3) 1.0996 -0.000016 0.0000 1.0996 27. B(H 24,C 3) 1.1007 0.000002 0.0000 1.1007 28. B(H 25,C 3) 1.0990 0.000004 -0.0000 1.0990 29. B(H 26,C 4) 1.0997 0.000018 0.0000 1.0997 30. B(H 27,C 4) 1.1018 -0.000002 -0.0000 1.1018 31. B(H 28,C 5) 1.0996 0.000014 -0.0000 1.0995 32. B(H 29,C 5) 1.1031 -0.000040 0.0001 1.1032 33. B(H 30,C 7) 1.0983 -0.000001 0.0001 1.0984 34. B(H 31,C 7) 1.0991 -0.000029 -0.0000 1.0991 35. B(H 32,C 7) 1.0975 -0.000017 -0.0000 1.0974 36. B(H 33,C 9) 1.1070 0.000209 -0.0001 1.1069 37. B(H 34,C 9) 1.0998 0.000122 -0.0004 1.0994 38. B(H 35,C 10) 1.1035 0.000011 -0.0000 1.1035 39. B(H 36,C 10) 1.0972 0.000010 0.0000 1.0972 40. B(H 37,C 11) 1.1034 0.000039 -0.0000 1.1034 41. B(H 38,C 11) 1.0992 0.000002 -0.0000 1.0992 42. B(H 39,C 13) 1.0971 0.000029 0.0000 1.0971 43. B(H 40,C 13) 1.1012 -0.000004 -0.0000 1.1011 44. B(H 41,C 13) 1.0992 0.000005 -0.0000 1.0992 45. B(H 42,C 14) 1.0996 0.000061 -0.0001 1.0995 46. B(H 43,C 14) 1.1010 0.000035 -0.0000 1.1010 47. B(H 44,C 14) 1.0989 0.000038 -0.0000 1.0989 48. B(H 45,C 15) 1.1802 -0.003852 0.0072 1.1873 49. B(H 45,C 8) 1.5302 -0.004198 -0.0148 1.5154 0.45 50. B(H 46,C 16) 1.1007 -0.000150 0.0001 1.1008 51. B(H 47,C 16) 1.0948 0.000030 0.0000 1.0948 52. B(H 48,C 17) 1.1009 0.000004 -0.0001 1.1008 53. B(H 49,C 17) 1.0987 -0.000016 -0.0000 1.0987 54. B(H 50,C 18) 1.1066 -0.000043 0.0001 1.1067 55. B(H 51,C 19) 1.1034 -0.000009 -0.0000 1.1034 56. B(H 52,C 19) 1.1022 -0.000007 0.0000 1.1022 57. A(H 20,C 0,H 21) 116.68 0.000023 0.00 116.68 58. A(C 1,C 0,H 21) 121.07 0.000034 -0.01 121.06 59. A(C 1,C 0,H 20) 122.25 -0.000057 0.01 122.27 60. A(C 2,C 1,H 22) 115.96 0.000165 -0.07 115.90 61. A(C 0,C 1,C 2) 125.38 -0.000216 0.06 125.44 62. A(C 0,C 1,H 22) 118.63 0.000052 0.00 118.63 63. A(C 4,C 2,C 19) 108.40 0.000035 0.01 108.41 64. A(C 3,C 2,C 4) 110.71 -0.000014 -0.01 110.70 65. A(C 1,C 2,C 4) 110.46 -0.000093 0.08 110.54 66. A(C 1,C 2,C 3) 108.32 0.000095 -0.06 108.27 67. A(C 3,C 2,C 19) 110.70 -0.000037 0.01 110.70 68. A(C 1,C 2,C 19) 108.23 0.000014 -0.03 108.20 69. A(H 24,C 3,H 25) 107.94 0.000002 0.01 107.95 70. A(H 23,C 3,H 25) 107.57 -0.000003 0.00 107.57 71. A(H 23,C 3,H 24) 107.79 0.000016 -0.01 107.78 72. A(C 2,C 3,H 23) 110.37 -0.000026 0.01 110.38 73. A(C 2,C 3,H 25) 110.01 0.000001 -0.02 109.99 74. A(C 2,C 3,H 24) 112.98 0.000010 -0.00 112.98 75. A(C 5,C 4,H 26) 108.46 0.000050 -0.03 108.43 76. A(C 2,C 4,H 27) 108.90 0.000030 0.00 108.90 77. A(C 2,C 4,C 5) 113.58 -0.000077 0.01 113.59 78. A(C 2,C 4,H 26) 109.88 0.000007 0.01 109.89 79. A(C 5,C 4,H 27) 109.75 0.000018 0.00 109.75 80. A(H 26,C 4,H 27) 106.00 -0.000024 0.01 106.01 81. A(C 6,C 5,H 28) 110.34 -0.000010 -0.01 110.33 82. A(C 4,C 5,C 6) 112.02 0.000059 0.02 112.05 83. A(C 4,C 5,H 28) 108.52 -0.000017 -0.03 108.49 84. A(C 4,C 5,H 29) 109.83 -0.000029 0.00 109.83 85. A(C 6,C 5,H 29) 109.00 -0.000026 0.02 109.02 86. A(H 28,C 5,H 29) 107.00 0.000021 -0.00 107.00 87. A(C 5,C 6,C 18) 109.24 -0.000140 -0.09 109.15 88. A(C 7,C 6,C 18) 112.01 0.000029 0.04 112.05 89. A(C 8,C 6,C 18) 111.54 0.000227 -0.10 111.44 90. A(C 7,C 6,C 8) 99.94 -0.000367 0.31 100.25 91. A(C 5,C 6,C 8) 114.14 0.000127 -0.14 114.00 92. A(C 5,C 6,C 7) 109.74 0.000120 0.01 109.75 93. A(H 30,C 7,H 32) 107.99 0.000103 -0.07 107.92 94. A(C 6,C 7,H 32) 108.96 -0.000235 0.13 109.09 95. A(H 30,C 7,H 31) 108.43 -0.000023 -0.03 108.40 96. A(C 6,C 7,H 31) 113.22 0.000084 -0.07 113.15 97. A(C 6,C 7,H 30) 110.53 0.000041 0.02 110.55 98. A(H 31,C 7,H 32) 107.53 0.000035 0.03 107.56 99. A(C 6,C 8,C 15) 121.52 0.000184 -0.07 121.45 100. A(C 15,C 8,H 45) 46.88 -0.000317 0.69 47.57 101. A(C 9,C 8,H 45) 101.32 -0.000063 0.38 101.69 102. A(C 6,C 8,H 45) 117.66 0.000134 -0.72 116.94 103. A(C 6,C 8,C 9) 118.69 -0.000145 -0.05 118.64 104. A(C 9,C 8,C 15) 119.72 -0.000057 0.14 119.85 105. A(C 8,C 9,C 10) 114.54 0.000404 -0.03 114.51 106. A(C 10,C 9,H 34) 112.07 0.000108 -0.09 111.98 107. A(H 33,C 9,H 34) 104.89 -0.000011 0.09 104.99 108. A(C 8,C 9,H 34) 108.18 -0.000253 0.09 108.27 109. A(C 10,C 9,H 33) 111.16 -0.000066 -0.01 111.15 110. A(C 8,C 9,H 33) 105.35 -0.000239 -0.03 105.31 111. A(C 9,C 10,C 11) 109.12 -0.000410 0.06 109.18 112. A(C 11,C 10,H 36) 111.46 0.000112 -0.03 111.44 113. A(H 35,C 10,H 36) 106.22 -0.000132 -0.00 106.21 114. A(C 9,C 10,H 36) 109.46 0.000243 -0.01 109.46 115. A(C 11,C 10,H 35) 110.88 0.000345 -0.01 110.88 116. A(C 9,C 10,H 35) 109.65 -0.000149 -0.02 109.63 117. A(C 10,C 11,C 12) 112.66 -0.000407 0.02 112.68 118. A(H 37,C 11,H 38) 106.55 0.000069 0.00 106.55 119. A(C 12,C 11,H 38) 108.52 0.000095 -0.03 108.49 120. A(C 10,C 11,H 38) 111.39 0.000047 -0.01 111.38 121. A(C 12,C 11,H 37) 109.05 -0.000081 -0.01 109.04 122. A(C 10,C 11,H 37) 108.47 0.000299 0.03 108.50 123. A(C 11,C 12,C 14) 110.73 0.000028 0.01 110.74 124. A(C 11,C 12,C 13) 107.31 0.000060 -0.02 107.28 125. A(C 14,C 12,C 15) 109.27 0.000155 0.07 109.34 126. A(C 13,C 12,C 15) 108.94 0.000024 -0.08 108.86 127. A(C 11,C 12,C 15) 111.16 -0.000165 0.04 111.21 128. A(C 13,C 12,C 14) 109.38 -0.000105 -0.03 109.35 129. A(H 39,C 13,H 41) 107.09 -0.000134 0.02 107.11 130. A(H 40,C 13,H 41) 107.59 0.000019 0.00 107.60 131. A(C 12,C 13,H 41) 108.29 0.000251 -0.03 108.26 132. A(H 39,C 13,H 40) 108.93 0.000031 0.02 108.95 133. A(C 12,C 13,H 40) 111.72 -0.000136 0.01 111.73 134. A(C 12,C 13,H 39) 112.98 -0.000028 -0.02 112.97 135. A(H 43,C 14,H 44) 107.79 -0.000019 -0.01 107.79 136. A(H 42,C 14,H 44) 107.51 -0.000050 -0.01 107.50 137. A(C 12,C 14,H 44) 109.69 0.000180 -0.04 109.64 138. A(H 42,C 14,H 43) 108.28 0.000032 0.01 108.29 139. A(C 12,C 14,H 43) 111.82 -0.000008 0.02 111.83 140. A(C 12,C 14,H 42) 111.59 -0.000135 0.03 111.62 141. A(C 16,C 15,H 45) 105.83 0.000283 -0.10 105.73 142. A(C 12,C 15,C 16) 115.74 -0.000826 0.06 115.80 143. A(C 12,C 15,H 45) 107.59 0.000288 0.25 107.83 144. A(C 8,C 15,H 45) 71.16 -0.000062 -1.17 69.99 145. A(C 8,C 15,C 16) 120.90 0.000343 0.07 120.97 146. A(C 8,C 15,C 12) 121.27 0.000412 0.18 121.45 147. A(H 46,C 16,H 47) 105.69 0.000148 -0.01 105.69 148. A(C 15,C 16,C 17) 115.00 -0.000265 0.05 115.05 149. A(C 17,C 16,H 47) 110.32 -0.000315 0.05 110.37 150. A(C 15,C 16,H 47) 108.48 0.000244 -0.09 108.38 151. A(C 17,C 16,H 46) 109.44 -0.000194 0.05 109.48 152. A(C 15,C 16,H 46) 107.47 0.000436 -0.05 107.42 153. A(C 16,C 17,C 18) 110.83 -0.000451 -0.02 110.81 154. A(C 18,C 17,H 49) 110.01 0.000052 0.02 110.04 155. A(C 16,C 17,H 49) 109.29 0.000258 -0.02 109.27 156. A(C 18,C 17,H 48) 109.75 0.000195 0.00 109.76 157. A(H 48,C 17,H 49) 106.09 -0.000049 0.02 106.11 158. A(C 16,C 17,H 48) 110.75 0.000017 -0.00 110.75 159. A(C 6,C 18,C 17) 110.79 -0.000133 -0.01 110.78 160. A(C 19,C 18,H 50) 107.49 0.000050 -0.02 107.47 161. A(C 17,C 18,H 50) 107.84 0.000100 -0.01 107.83 162. A(C 6,C 18,H 50) 106.02 -0.000088 0.02 106.04 163. A(C 17,C 18,C 19) 112.24 -0.000118 0.01 112.25 164. A(C 6,C 18,C 19) 112.10 0.000195 0.02 112.12 165. A(H 51,C 19,H 52) 105.72 0.000003 0.01 105.74 166. A(C 18,C 19,H 52) 108.25 -0.000025 0.01 108.26 167. A(C 2,C 19,H 52) 109.26 0.000021 -0.01 109.25 168. A(C 18,C 19,H 51) 109.57 0.000033 -0.00 109.57 169. A(C 2,C 19,H 51) 109.18 0.000006 0.01 109.19 170. A(C 2,C 19,C 18) 114.49 -0.000035 -0.02 114.47 171. A(C 8,H 45,C 15) 61.96 0.000379 0.49 62.44 172. D(H 22,C 1,C 0,H 20) -179.39 0.000051 -0.02 -179.41 173. D(C 2,C 1,C 0,H 21) 178.39 0.000059 -0.10 178.29 174. D(H 22,C 1,C 0,H 21) 0.37 0.000017 0.00 0.37 175. D(C 2,C 1,C 0,H 20) -1.37 0.000092 -0.12 -1.49 176. D(C 3,C 2,C 1,C 0) -75.72 0.000693 -1.08 -76.80 177. D(C 4,C 2,C 1,H 22) -136.25 0.000718 -1.17 -137.42 178. D(C 19,C 2,C 1,C 0) 164.21 0.000675 -1.04 163.17 179. D(C 4,C 2,C 1,C 0) 45.69 0.000679 -1.08 44.61 180. D(C 3,C 2,C 1,H 22) 102.34 0.000731 -1.18 101.16 181. D(H 24,C 3,C 2,C 19) -59.28 -0.000019 -0.00 -59.28 182. D(H 24,C 3,C 2,C 4) 60.96 -0.000009 0.01 60.96 183. D(H 23,C 3,C 2,C 4) -178.28 -0.000000 0.01 -178.28 184. D(H 23,C 3,C 2,C 1) -57.03 -0.000063 0.06 -56.97 185. D(H 24,C 3,C 2,C 1) -177.79 -0.000072 0.06 -177.73 186. D(H 23,C 3,C 2,C 19) 61.48 -0.000010 -0.00 61.48 187. D(H 26,C 4,C 2,C 19) 174.88 0.000027 -0.10 174.78 188. D(C 5,C 4,C 2,C 1) 171.62 -0.000005 -0.06 171.56 189. D(H 26,C 4,C 2,C 3) 53.29 0.000060 -0.11 53.18 190. D(H 26,C 4,C 2,C 1) -66.70 0.000010 -0.08 -66.78 191. D(C 5,C 4,C 2,C 19) 53.20 0.000011 -0.07 53.13 192. D(C 5,C 4,C 2,C 3) -68.40 0.000044 -0.08 -68.48 193. D(H 28,C 5,C 4,H 27) -56.86 -0.000004 0.03 -56.82 194. D(H 28,C 5,C 4,H 26) 58.53 0.000005 0.02 58.55 195. D(C 6,C 5,C 4,H 27) 65.21 0.000009 0.01 65.22 196. D(H 28,C 5,C 4,C 2) -179.00 -0.000002 0.02 -178.98 197. D(C 6,C 5,C 4,H 26) -179.40 0.000019 0.00 -179.40 198. D(C 6,C 5,C 4,C 2) -56.93 0.000012 -0.00 -56.94 199. D(C 8,C 6,C 5,C 4) -179.49 0.000202 -0.24 -179.74 200. D(C 7,C 6,C 5,H 29) 169.97 -0.000088 0.03 170.00 201. D(C 7,C 6,C 5,C 4) -68.28 -0.000104 0.07 -68.22 202. D(C 7,C 6,C 5,H 28) 52.74 -0.000093 0.03 52.77 203. D(C 8,C 6,C 5,H 29) 58.76 0.000218 -0.28 58.48 204. D(C 8,C 6,C 5,H 28) -58.47 0.000214 -0.28 -58.75 205. D(H 31,C 7,C 6,C 8) -42.76 0.000050 -0.29 -43.05 206. D(H 31,C 7,C 6,C 5) -163.03 0.000046 -0.29 -163.33 207. D(H 30,C 7,C 6,C 18) -162.67 0.000181 -0.29 -162.96 208. D(H 30,C 7,C 6,C 8) 79.11 0.000109 -0.37 78.74 209. D(H 31,C 7,C 6,C 18) 75.45 0.000122 -0.21 75.24 210. D(H 30,C 7,C 6,C 5) -41.16 0.000105 -0.37 -41.53 211. D(C 15,C 8,C 6,C 7) 95.10 0.000273 -0.06 95.04 212. D(C 15,C 8,C 6,C 5) -147.89 0.000250 0.07 -147.81 213. D(C 9,C 8,C 6,C 18) 153.46 -0.000048 0.10 153.56 214. D(C 9,C 8,C 6,C 7) -87.97 -0.000120 0.28 -87.69 215. D(C 9,C 8,C 6,C 5) 29.04 -0.000143 0.42 29.46 216. D(C 15,C 8,C 6,C 18) -23.47 0.000345 -0.24 -23.71 217. D(H 33,C 9,C 8,H 45) -163.86 0.000089 -0.12 -163.99 218. D(H 33,C 9,C 8,C 15) -117.36 -0.000309 0.88 -116.48 219. D(H 33,C 9,C 8,C 6) 65.65 0.000069 0.55 66.20 220. D(C 10,C 9,C 8,H 45) -41.40 0.000083 -0.18 -41.58 221. D(C 10,C 9,C 8,C 15) 5.10 -0.000314 0.82 5.92 222. D(C 10,C 9,C 8,C 6) -171.88 0.000064 0.49 -171.39 223. D(H 35,C 10,C 9,H 33) -166.22 0.000031 -0.13 -166.35 224. D(H 35,C 10,C 9,C 8) 74.52 0.000108 -0.05 74.47 225. D(C 11,C 10,C 9,H 34) -170.83 -0.000030 -0.10 -170.93 226. D(C 11,C 10,C 9,H 33) 72.15 -0.000042 -0.15 72.00 227. D(C 11,C 10,C 9,C 8) -47.11 0.000035 -0.07 -47.18 228. D(H 35,C 10,C 9,H 34) -49.20 0.000043 -0.08 -49.28 229. D(H 37,C 11,C 10,H 35) -177.24 0.000180 -0.15 -177.39 230. D(H 37,C 11,C 10,C 9) -56.37 -0.000055 -0.14 -56.50 231. D(H 37,C 11,C 10,H 36) 64.65 0.000049 -0.12 64.52 232. D(C 12,C 11,C 10,H 36) -174.54 -0.000107 -0.10 -174.64 233. D(C 12,C 11,C 10,H 35) -56.42 0.000023 -0.13 -56.55 234. D(C 12,C 11,C 10,C 9) 64.45 -0.000211 -0.11 64.34 235. D(C 14,C 12,C 11,H 38) -39.71 0.000098 -0.24 -39.95 236. D(C 14,C 12,C 11,H 37) -155.40 0.000008 -0.23 -155.62 237. D(C 14,C 12,C 11,C 10) 84.12 -0.000051 -0.27 83.85 238. D(C 13,C 12,C 11,H 38) 79.60 0.000024 -0.29 79.31 239. D(C 13,C 12,C 11,H 37) -36.09 -0.000066 -0.27 -36.36 240. D(C 13,C 12,C 11,C 10) -156.57 -0.000125 -0.31 -156.88 241. D(H 40,C 13,C 12,C 15) -48.38 0.000079 0.06 -48.32 242. D(H 40,C 13,C 12,C 14) -167.76 -0.000061 0.03 -167.73 243. D(H 40,C 13,C 12,C 11) 72.06 -0.000070 0.05 72.11 244. D(H 39,C 13,C 12,C 15) 74.86 -0.000005 0.08 74.94 245. D(H 39,C 13,C 12,C 14) -44.52 -0.000145 0.05 -44.46 246. D(H 39,C 13,C 12,C 11) -164.69 -0.000155 0.07 -164.62 247. D(H 43,C 14,C 12,C 15) 67.43 -0.000032 -0.05 67.39 248. D(H 43,C 14,C 12,C 13) -173.39 0.000027 -0.12 -173.51 249. D(H 43,C 14,C 12,C 11) -55.34 0.000052 -0.16 -55.49 250. D(H 42,C 14,C 12,C 15) -54.01 0.000028 -0.10 -54.11 251. D(H 42,C 14,C 12,C 13) 65.16 0.000087 -0.16 65.00 252. D(H 42,C 14,C 12,C 11) -176.78 0.000112 -0.21 -176.99 253. D(C 16,C 15,C 12,C 14) 68.13 0.000017 -0.09 68.04 254. D(C 16,C 15,C 12,C 13) -51.31 0.000038 -0.05 -51.37 255. D(C 8,C 15,C 12,C 14) -128.17 -0.000207 1.04 -127.13 256. D(C 8,C 15,C 12,C 13) 112.38 -0.000185 1.08 113.47 257. D(C 8,C 15,C 12,C 11) -5.65 -0.000175 1.13 -4.52 258. D(C 16,C 15,C 8,H 45) -97.56 -0.000212 0.79 -96.78 259. D(C 16,C 15,C 8,C 9) -174.57 0.000080 -0.22 -174.79 260. D(C 16,C 15,C 8,C 6) 2.33 -0.000319 0.12 2.45 261. D(C 16,C 15,C 12,C 11) -169.35 0.000049 0.00 -169.35 262. D(C 12,C 15,C 8,H 45) 99.57 0.000209 -0.40 99.17 263. D(C 12,C 15,C 8,C 9) 22.57 0.000502 -1.41 21.16 264. D(C 12,C 15,C 8,C 6) -160.53 0.000103 -1.07 -161.60 265. D(H 46,C 16,C 15,H 45) 34.56 -0.000320 1.55 36.11 0.26 266. D(H 46,C 16,C 15,C 12) -84.47 -0.000394 1.27 -83.19 267. D(H 46,C 16,C 15,C 8) 111.77 -0.000185 0.13 111.89 268. D(C 17,C 16,C 15,H 45) -87.55 -0.000220 1.49 -86.06 0.26 269. D(C 17,C 16,C 15,C 12) 153.42 -0.000294 1.21 154.63 270. D(C 17,C 16,C 15,C 8) -10.35 -0.000085 0.07 -10.28 271. D(H 48,C 17,C 16,H 47) 40.67 0.000104 -0.15 40.51 272. D(H 48,C 17,C 16,H 46) 156.55 -0.000010 -0.11 156.44 273. D(H 48,C 17,C 16,C 15) -82.40 0.000228 -0.10 -82.50 274. D(C 18,C 17,C 16,H 47) 162.73 0.000055 -0.17 162.57 275. D(C 18,C 17,C 16,H 46) -81.38 -0.000059 -0.12 -81.50 276. D(C 18,C 17,C 16,C 15) 39.67 0.000178 -0.11 39.55 277. D(C 19,C 18,C 17,H 49) 51.00 -0.000094 -0.02 50.98 278. D(C 19,C 18,C 17,H 48) -65.37 -0.000178 -0.06 -65.43 279. D(C 19,C 18,C 17,C 16) 171.99 -0.000031 -0.05 171.94 280. D(C 6,C 18,C 17,H 49) 177.17 -0.000030 -0.01 177.16 281. D(C 6,C 18,C 17,H 48) 60.80 -0.000114 -0.05 60.75 282. D(C 6,C 18,C 17,C 16) -61.85 0.000033 -0.03 -61.88 283. D(C 19,C 18,C 6,C 8) 179.29 -0.000175 0.21 179.50 284. D(C 19,C 18,C 6,C 7) 68.21 0.000124 -0.14 68.07 285. D(C 19,C 18,C 6,C 5) -53.59 0.000050 -0.11 -53.70 286. D(C 17,C 18,C 6,C 8) 53.05 -0.000065 0.20 53.25 287. D(C 17,C 18,C 6,C 7) -58.03 0.000235 -0.15 -58.18 288. D(C 17,C 18,C 6,C 5) -179.83 0.000161 -0.13 -179.96 289. D(C 2,C 19,C 18,H 50) -61.49 0.000009 0.07 -61.42 290. D(C 2,C 19,C 18,C 17) -179.92 -0.000077 0.09 -179.82 291. D(C 2,C 19,C 18,C 6) 54.64 0.000040 0.09 54.72 292. D(H 51,C 19,C 2,C 4) 70.88 0.000031 0.02 70.90 293. D(H 51,C 19,C 2,C 3) -167.52 0.000013 0.02 -167.49 294. D(H 51,C 19,C 2,C 1) -48.94 0.000115 -0.06 -49.00 295. D(C 18,C 19,C 2,C 4) -52.36 0.000009 0.03 -52.33 296. D(C 18,C 19,C 2,C 3) 69.24 -0.000009 0.03 69.27 297. D(H 51,C 19,C 18,C 6) -68.40 0.000032 0.09 -68.30 298. D(C 18,C 19,C 2,C 1) -172.19 0.000093 -0.05 -172.24 299. D(H 51,C 19,C 18,H 50) 175.48 0.000002 0.07 175.55 300. D(H 51,C 19,C 18,C 17) 57.05 -0.000084 0.10 57.15 301. D(C 8,H 45,C 15,C 16) 117.86 0.000290 -0.08 117.78 302. D(C 8,H 45,C 15,C 12) -117.85 -0.000367 0.07 -117.78 303. D(C 15,H 45,C 8,C 9) 120.34 0.000082 -0.40 119.94 304. D(C 15,H 45,C 8,C 6) -108.53 -0.000071 -0.66 -109.19 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 6.983 %) Internal coordinates : 0.000 s ( 0.150 %) B/P matrices and projection : 0.012 s (36.740 %) Hessian update/contruction : 0.002 s ( 6.221 %) Making the step : 0.012 s (37.955 %) Converting the step to Cartesian: 0.001 s ( 2.587 %) Storing new data : 0.000 s ( 0.187 %) Checking convergence : 0.000 s ( 0.166 %) Final printing : 0.003 s ( 8.998 %) Total time : 0.032 s Time for energy+gradient : 72.384 s Time for complete geometry iter : 72.627 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 23 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.638040 -0.192389 -1.350192 C 4.508956 -0.897551 -1.367374 C 3.304811 -0.656824 -0.469183 C 3.624877 -1.218193 0.927404 C 2.981467 0.847079 -0.390507 C 1.665103 1.153488 0.326047 C 0.468712 0.436048 -0.329762 C 0.198464 1.044626 -1.743495 C -0.851484 0.712287 0.337588 C -1.046640 2.025745 1.024045 C -2.326617 2.127871 1.837745 C -3.488199 1.616416 1.006335 C -3.363691 0.120338 0.669848 C -4.206892 -0.136200 -0.592189 C -3.896879 -0.741856 1.821259 C -1.886320 -0.269223 0.375657 C -1.669484 -1.667861 -0.217047 C -0.397447 -1.829630 -1.040616 C 0.762158 -1.083926 -0.397015 C 2.094231 -1.382773 -1.083144 H 5.783929 0.659982 -0.680623 H 6.469699 -0.445368 -2.009520 H 4.430468 -1.747009 -2.056042 H 3.884750 -2.284588 0.861208 H 2.785616 -1.119907 1.632716 H 4.489824 -0.691865 1.354703 H 3.792241 1.377387 0.129936 H 2.954481 1.260216 -1.411586 H 1.508920 2.241858 0.318143 H 1.733879 0.845217 1.383055 H 0.293815 2.138581 -1.716971 H -0.795261 0.792448 -2.139696 H 0.944362 0.657746 -2.449404 H -1.024769 2.783281 0.217254 H -0.154660 2.232622 1.632515 H -2.222012 1.543987 2.768248 H -2.481813 3.169570 2.145485 H -3.527742 2.194484 0.067352 H -4.448351 1.780347 1.515628 H -4.406278 -1.201190 -0.764635 H -3.734718 0.289314 -1.491336 H -5.180059 0.358039 -0.462427 H -3.765927 -1.814526 1.618372 H -3.397525 -0.506968 2.773964 H -4.972530 -0.559209 1.952081 H -1.296607 -0.262592 1.406970 H -1.658243 -2.382357 0.620295 H -2.547482 -1.928676 -0.816825 H -0.549232 -1.465426 -2.068323 H -0.155747 -2.897817 -1.128259 H 0.844702 -1.426252 0.652178 H 2.023570 -1.127867 -2.154370 H 2.265531 -2.470933 -1.045490 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.654352 -0.363563 -2.551493 1 C 6.0000 0 12.011 8.520693 -1.696126 -2.583963 2 C 6.0000 0 12.011 6.245188 -1.241218 -0.886627 3 C 6.0000 0 12.011 6.850026 -2.302052 1.752540 4 C 6.0000 0 12.011 5.634155 1.600748 -0.737952 5 C 6.0000 0 12.011 3.146588 2.179776 0.616140 6 C 6.0000 0 12.011 0.885738 0.824011 -0.623160 7 C 6.0000 0 12.011 0.375042 1.974058 -3.294727 8 C 6.0000 0 12.011 -1.609072 1.346027 0.637949 9 C 6.0000 0 12.011 -1.977863 3.828104 1.935164 10 C 6.0000 0 12.011 -4.396668 4.021093 3.472835 11 C 6.0000 0 12.011 -6.591740 3.054584 1.901698 12 C 6.0000 0 12.011 -6.356454 0.227406 1.265830 13 C 6.0000 0 12.011 -7.949873 -0.257380 -1.119075 14 C 6.0000 0 12.011 -7.364034 -1.401906 3.441680 15 C 6.0000 0 12.011 -3.564628 -0.508759 0.709889 16 C 6.0000 0 12.011 -3.154868 -3.151800 -0.410159 17 C 6.0000 0 12.011 -0.751066 -3.457500 -1.966480 18 C 6.0000 0 12.011 1.440271 -2.048324 -0.750249 19 C 6.0000 0 12.011 3.957522 -2.613062 -2.046845 20 H 1.0000 0 1.008 10.930042 1.247185 -1.286191 21 H 1.0000 0 1.008 12.225959 -0.841624 -3.797442 22 H 1.0000 0 1.008 8.372372 -3.301369 -3.885357 23 H 1.0000 0 1.008 7.341114 -4.317246 1.627447 24 H 1.0000 0 1.008 5.264051 -2.116317 3.085387 25 H 1.0000 0 1.008 8.484538 -1.307435 2.560018 26 H 1.0000 0 1.008 7.166297 2.602885 0.245544 27 H 1.0000 0 1.008 5.583161 2.381463 -2.667512 28 H 1.0000 0 1.008 2.851446 4.236497 0.601204 29 H 1.0000 0 1.008 3.276556 1.597229 2.613595 30 H 1.0000 0 1.008 0.555229 4.041332 -3.244606 31 H 1.0000 0 1.008 -1.502825 1.497510 -4.043439 32 H 1.0000 0 1.008 1.784586 1.242959 -4.628704 33 H 1.0000 0 1.008 -1.936532 5.259640 0.410551 34 H 1.0000 0 1.008 -0.292265 4.219044 3.085005 35 H 1.0000 0 1.008 -4.198994 2.917712 5.231230 36 H 1.0000 0 1.008 -4.689947 5.989620 4.054379 37 H 1.0000 0 1.008 -6.666466 4.146974 0.127277 38 H 1.0000 0 1.008 -8.406166 3.364369 2.864121 39 H 1.0000 0 1.008 -8.326659 -2.269921 -1.444950 40 H 1.0000 0 1.008 -7.057593 0.546725 -2.818217 41 H 1.0000 0 1.008 -9.788893 0.676595 -0.873861 42 H 1.0000 0 1.008 -7.116571 -3.428958 3.058279 43 H 1.0000 0 1.008 -6.420392 -0.958031 5.242031 44 H 1.0000 0 1.008 -9.396719 -1.056752 3.688899 45 H 1.0000 0 1.008 -2.450232 -0.496227 2.658787 46 H 1.0000 0 1.008 -3.133625 -4.502002 1.172188 47 H 1.0000 0 1.008 -4.814043 -3.644669 -1.543575 48 H 1.0000 0 1.008 -1.037898 -2.769254 -3.908564 49 H 1.0000 0 1.008 -0.294319 -5.476081 -2.132100 50 H 1.0000 0 1.008 1.596255 -2.695226 1.232437 51 H 1.0000 0 1.008 3.823994 -2.131360 -4.071170 52 H 1.0000 0 1.008 4.281233 -4.669386 -1.975689 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331307092075 0.00000000 0.00000000 C 2 1 0 1.521401779952 125.43781349 0.00000000 C 3 2 1 1.538841482619 108.26756831 283.19702389 C 3 2 1 1.540281421019 110.53598179 44.60736748 C 5 3 2 1.529755174673 113.58671075 171.56297956 C 6 5 3 1.541478561012 112.04659597 303.06334314 C 7 6 5 1.562703139265 109.74609577 291.78473623 C 7 6 5 1.504853275513 114.00335610 180.26313144 C 9 7 6 1.494818214678 118.65138275 29.45418065 C 10 9 7 1.520157397421 114.50473243 188.60666612 C 11 10 9 1.517267902423 109.18736796 312.82730621 C 12 11 10 1.538497414710 112.68625802 64.34241780 C 13 12 11 1.539330264478 107.28010872 203.12027610 C 13 12 11 1.534084392590 110.74734292 83.85438266 C 9 7 6 1.426778678330 121.45644130 212.19275043 C 16 9 7 1.534438551375 120.94655716 2.43637352 C 17 16 9 1.523980249965 115.05244645 349.74145723 C 18 17 16 1.521506599866 110.82578700 39.54120585 C 19 18 17 1.527906668962 112.24950230 171.93642953 H 1 2 3 1.093682960539 122.26524404 358.50853088 H 1 2 3 1.091039562806 121.05500239 178.28935212 H 2 1 3 1.096359177308 118.63415138 182.08271769 H 4 3 2 1.099596887232 110.38367012 303.03184896 H 4 3 2 1.100675002331 112.97901292 182.27317995 H 4 3 2 1.098971819335 109.99028239 61.57679774 H 5 3 2 1.099746874484 109.89074698 293.21890515 H 5 3 2 1.101822442762 108.89942979 48.93364573 H 6 5 3 1.099547392542 108.48908579 181.01666652 H 6 5 3 1.103188648018 109.82726421 64.38592503 H 8 7 6 1.098422307152 110.54841202 318.47017366 H 8 7 6 1.099116437063 113.14822058 196.67251438 H 8 7 6 1.097428879152 109.09214381 76.98603969 H 10 9 7 1.106910029717 105.31022835 66.20188684 H 10 9 7 1.099391819999 108.27519324 314.31655987 H 11 10 9 1.103493602023 109.63317272 74.47223077 H 11 10 9 1.097236354457 109.45116467 190.60273686 H 12 11 10 1.103365557729 108.49121247 303.50208744 H 12 11 10 1.099156880292 111.38195254 186.53217504 H 14 13 12 1.097131410739 112.96614369 195.37635584 H 14 13 12 1.101124929537 111.72692066 72.11283410 H 14 13 12 1.099165313799 108.25547968 313.81173207 H 15 13 12 1.099514510329 111.61786698 183.01384790 H 15 13 12 1.100987448906 111.83442496 304.50694872 H 15 13 12 1.098862768379 109.64294518 64.00833321 H 16 9 7 1.188028316838 70.08049524 99.20653436 H 17 16 9 1.100805149922 107.41235514 111.92101321 H 17 16 9 1.094822954101 108.38647919 225.67078260 H 18 17 16 1.100847170102 110.75041504 277.49255267 H 18 17 16 1.098691584568 109.26459106 160.95480936 H 19 18 17 1.106709177060 107.83417954 53.75006792 H 20 19 18 1.103401917306 109.56974821 57.14797112 H 20 19 18 1.102204128622 108.25550082 302.29231700 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515805804170 0.00000000 0.00000000 C 2 1 0 2.875032703770 125.43781349 0.00000000 C 3 2 1 2.907988965666 108.26756831 283.19702389 C 3 2 1 2.910710054893 110.53598179 44.60736748 C 5 3 2 2.890818332082 113.58671075 171.56297956 C 6 5 3 2.912972321624 112.04659597 303.06334314 C 7 6 5 2.953080961830 109.74609577 291.78473623 C 7 6 5 2.843760562454 114.00335610 180.26313144 C 9 7 6 2.824797045738 118.65138275 29.45418065 C 10 9 7 2.872681161580 114.50473243 188.60666612 C 11 10 9 2.867220807369 109.18736796 312.82730621 C 12 11 10 2.907338771548 112.68625802 64.34241780 C 13 12 11 2.908912629520 107.28010872 203.12027610 C 13 12 11 2.898999368319 110.74734292 83.85438266 C 9 7 6 2.696220955762 121.45644130 212.19275043 C 16 9 7 2.899668631429 120.94655716 2.43637352 C 17 16 9 2.879905305938 115.05244645 349.74145723 C 18 17 16 2.875230784700 110.82578700 39.54120585 C 19 18 17 2.887325162529 112.24950230 171.93642953 H 1 2 3 2.066761272755 122.26524404 358.50853088 H 1 2 3 2.061765974977 121.05500239 178.28935212 H 2 1 3 2.071818589524 118.63415138 182.08271769 H 4 3 2 2.077936974580 110.38367012 303.03184896 H 4 3 2 2.079974316858 112.97901292 182.27317995 H 4 3 2 2.076755767441 109.99028239 61.57679774 H 5 3 2 2.078220409411 109.89074698 293.21890515 H 5 3 2 2.082142665029 108.89942979 48.93364573 H 6 5 3 2.077843443171 108.48908579 181.01666652 H 6 5 3 2.084724418804 109.82726421 64.38592503 H 8 7 6 2.075717339906 110.54841202 318.47017366 H 8 7 6 2.077029055339 113.14822058 196.67251438 H 8 7 6 2.073840033053 109.09214381 76.98603969 H 10 9 7 2.091756811056 105.31022835 66.20188684 H 10 9 7 2.077549453671 108.27519324 314.31655987 H 11 10 9 2.085300698358 109.63317272 74.47223077 H 11 10 9 2.073476214107 109.45116467 190.60273686 H 12 11 10 2.085058729708 108.49121247 303.50208744 H 12 11 10 2.077105481968 111.38195254 186.53217504 H 14 13 12 2.073277899219 112.96614369 195.37635584 H 14 13 12 2.080824556058 111.72692066 72.11283410 H 14 13 12 2.077121418985 108.25547968 313.81173207 H 15 13 12 2.077781304795 111.61786698 183.01384790 H 15 13 12 2.080564755316 111.83442496 304.50694872 H 15 13 12 2.076549690999 109.64294518 64.00833321 H 16 9 7 2.245048158167 70.08049524 99.20653436 H 17 16 9 2.080220260163 107.41235514 111.92101321 H 17 16 9 2.068915548382 108.38647919 225.67078260 H 18 17 16 2.080299666795 110.75041504 277.49255267 H 18 17 16 2.076226200478 109.26459106 160.95480936 H 19 18 17 2.091377254542 107.83417954 53.75006792 H 20 19 18 2.085127439351 109.56974821 57.14797112 H 20 19 18 2.082863946773 108.25550082 302.29231700 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19158 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43540 la=0 lb=0: 6651 shell pairs la=1 lb=0: 7328 shell pairs la=1 lb=1: 2042 shell pairs la=2 lb=0: 1944 shell pairs la=2 lb=1: 1049 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.669158912289 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.662e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.033 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554492 Total number of batches ... 8686 Average number of points per batch ... 63 Average number of grid points per atom ... 10462 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57788 Total number of batches ... 483 Average number of points per batch ... 119 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124925 Total number of batches ... 1003 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243062 Total number of batches ... 1928 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7706618973534205 0.00e+00 4.23e-05 1.95e-03 6.18e-03 0.700 5.6 2 -780.7707902122606356 -1.28e-04 3.76e-05 1.48e-03 4.98e-03 0.700 2.1 ***Turning on AO-DIIS*** 3 -780.7708968705428560 -1.07e-04 3.30e-05 1.00e-03 3.86e-03 0.700 2.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -780.7709803297243525 -8.35e-05 8.73e-05 2.73e-03 2.82e-03 2.1 *** Restarting incremental Fock matrix formation *** 5 -780.7712145934551700 -2.34e-04 1.32e-05 4.86e-04 1.59e-04 5.6 6 -780.7712168873968039 -2.29e-06 8.97e-06 3.90e-04 4.76e-05 3.2 7 -780.7712171178072822 -2.30e-07 2.69e-06 1.76e-04 3.10e-05 3.1 8 -780.7712172261681189 -1.08e-07 8.15e-07 3.13e-05 6.82e-06 2.6 9 -780.7712172279861988 -1.82e-09 3.15e-07 1.64e-05 2.31e-06 2.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.687 sec) Old exchange energy : -62.125822134 Eh New exchange energy : -62.125800076 Eh Exchange energy change after final integration : 0.000022058 Eh Total energy after final integration : -780.771195170 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77119517025722 Eh -21245.86434 eV Components: Nuclear Repulsion : 1735.66915891228928 Eh 47229.95894 eV Electronic Energy : -2516.44037614027548 Eh -68475.82388 eV One Electron Energy: -4480.37725600542763 Eh -121917.26329 eV Two Electron Energy: 1963.93687986515215 Eh 53441.43941 eV Virial components: Potential Energy : -1551.98474964674460 Eh -42231.65205 eV Kinetic Energy : 771.21355447648750 Eh 20985.78771 eV Virial Ratio : 2.01239298847679 DFT components: N(Alpha) : 75.999998757850 electrons N(Beta) : 75.999998757850 electrons N(Total) : 151.999997515699 electrons E(XC) : -58.014968830494 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.8181e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.6425e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.1494e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.8239e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.3119e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.5985e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 37 sec Finished LeanSCF after 39.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 102.5 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1607, 0.0006, -0.0498) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.771195170257 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.4 sec) XC gradient ... done ( 5.2 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000365574 -0.000616217 0.000662720 2 C : -0.000178596 0.000371862 -0.000525856 3 C : 0.000107176 -0.000582604 0.000480759 4 C : 0.000151547 0.000442129 0.000133420 5 C : -0.000311763 0.000040697 -0.000449640 6 C : 0.000049973 0.000109184 0.000046333 7 C : -0.000233833 -0.000489454 0.001147224 8 C : -0.000556007 0.000116499 -0.000090989 9 C : -0.002837380 -0.002639448 0.000279071 10 C : -0.000316998 -0.001412949 0.000598307 11 C : -0.000080278 0.000061541 -0.000191063 12 C : 0.000118872 -0.000312133 -0.000232932 13 C : -0.000247733 -0.000020626 -0.000663259 14 C : -0.000137772 0.000191927 0.000311969 15 C : -0.000218225 0.000238705 -0.000323625 16 C : 0.004807374 0.002933985 0.004992096 17 C : -0.000499790 -0.000928926 0.000149041 18 C : -0.000490900 -0.000109743 -0.000296047 19 C : -0.000009835 0.000075767 0.000151451 20 C : 0.000041716 -0.000224426 0.000260854 21 H : 0.000003870 -0.000004425 0.000101086 22 H : -0.000013051 0.000032215 -0.000026202 23 H : -0.000269447 0.000466800 -0.000576934 24 H : -0.000035359 0.000007351 -0.000007196 25 H : 0.000022022 0.000053636 0.000021504 26 H : 0.000003070 0.000000615 0.000002425 27 H : 0.000054366 0.000007973 -0.000059606 28 H : 0.000010387 0.000014302 0.000010194 29 H : -0.000027147 0.000010486 0.000042828 30 H : 0.000044646 -0.000058583 -0.000058579 31 H : 0.000161831 -0.000016154 -0.000044053 32 H : -0.000023790 0.000147315 0.000052510 33 H : 0.000028242 -0.000076505 0.000100973 34 H : 0.000093654 0.000066925 -0.000187631 35 H : 0.000152854 -0.000084930 -0.000013169 36 H : 0.000259097 0.000113021 0.000062454 37 H : -0.000030520 -0.000029250 0.000110400 38 H : -0.000003699 -0.000142876 -0.000129045 39 H : 0.000032233 0.000000217 0.000063505 40 H : 0.000054985 -0.000023462 -0.000056725 41 H : 0.000035981 0.000047939 0.000045424 42 H : -0.000061475 -0.000087846 -0.000094131 43 H : 0.000111559 -0.000041664 -0.000019806 44 H : -0.000015682 0.000046218 0.000032549 45 H : -0.000038338 -0.000067894 0.000073176 46 H : -0.000876138 0.002318650 -0.005471270 47 H : 0.000617197 0.000000449 -0.000181748 48 H : 0.000141828 -0.000167793 -0.000144486 49 H : -0.000079251 0.000185315 0.000074948 50 H : 0.000087115 0.000045154 -0.000138010 51 H : 0.000004444 0.000074778 -0.000017720 52 H : 0.000048698 -0.000088629 -0.000012360 53 H : -0.000017304 0.000004885 0.000004858 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0001785106 0.0000136812 0.0004167445 Norm of the Cartesian gradient ... 0.0109101866 RMS gradient ... 0.0008652341 MAX gradient ... 0.0054712704 ------- TIMINGS ------- Total SCF gradient time .... 23.507 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.149 sec ( 0.6%) RI-J Coulomb gradient .... 0.685 sec ( 2.9%) COSX gradient .... 17.433 sec ( 74.2%) XC gradient .... 5.237 sec ( 22.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.1 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.771195170 Eh Current gradient norm .... 0.010910187 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002815130 -0.002251565 0.000798234 0.002192569 0.002727550 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00281513 and components: 1. -0.00025660 2. 0.00437521 3. -0.00135884 4. 0.00360575 5. 0.00097595 6. 0.00365302 7. -0.02282944 8. 0.04346827 9. 0.02233474 10. 0.00040008 11. -0.00314433 12. -0.00106330 13. 0.00506695 14. 0.00405102 15. -0.03092613 16. -0.02813501 17. -0.01664786 18. -0.00249780 19. -0.00050213 20. -0.00126439 21. -0.00085235 22. -0.00109958 23. 0.00143366 24. -0.00003071 25. -0.00042373 26. -0.00032808 27. -0.00041375 28. -0.00006450 29. 0.00047136 30. -0.00050545 31. -0.00035263 32. 0.00072744 33. 0.00134761 34. -0.00040740 35. -0.00078774 36. -0.00277514 37. -0.00601383 38. 0.00019950 39. 0.00014232 40. -0.00068739 41. -0.00005344 42. 0.00002718 43. -0.00044140 44. -0.00060646 45. -0.00091824 46. -0.00038050 47. -0.00015160 48. 0.11974798 49. -0.39923420 50. 0.00206203 51. 0.00037889 52. -0.00085423 53. -0.00008457 54. 0.00200306 55. -0.00053365 56. 0.00014755 57. 0.00068361 58. 0.00309135 59. -0.00378223 60. 0.01183824 61. -0.01283366 62. 0.00161778 63. -0.00207743 64. -0.00016692 65. -0.01332131 66. 0.01046533 67. -0.00188759 68. 0.00695641 69. -0.00478451 70. -0.00042100 71. 0.00265127 72. -0.00093061 73. 0.00356631 74. -0.00019806 75. 0.00725010 76. -0.00029484 77. 0.00243833 78. -0.00489430 79. -0.00224938 80. -0.00262673 81. -0.00148452 82. -0.00026922 83. -0.00322649 84. 0.00029342 85. 0.00468021 86. -0.00001619 87. -0.01312155 88. 0.00605737 89. -0.01306049 90. 0.04486539 91. -0.02066226 92. 0.00065032 93. -0.01210570 94. 0.02084028 95. -0.00471181 96. -0.01118170 97. 0.00324290 98. 0.00358546 99. -0.01044739 100. 0.12435018 101. 0.04964300 102. -0.11615853 103. -0.00874024 104. 0.02164650 105. -0.00663129 106. -0.01474904 107. 0.01580784 108. 0.01144256 109. -0.00175701 110. -0.00112354 111. 0.00766224 112. -0.00332131 113. -0.00159596 114. 0.00008008 115. 0.00000984 116. -0.00318432 117. 0.00265503 118. 0.00152904 119. -0.00426744 120. -0.00146103 121. -0.00271035 122. 0.00417952 123. 0.00292744 124. -0.00419683 125. 0.01310208 126. -0.01691240 127. 0.00622988 128. -0.00204167 129. 0.00300223 130. 0.00043002 131. -0.00472875 132. 0.00256339 133. 0.00003351 134. -0.00116770 135. -0.00086469 136. -0.00091830 137. -0.00592131 138. 0.00161048 139. 0.00147944 140. 0.00443116 141. -0.00966949 142. 0.00783640 143. 0.05989370 144. -0.22094305 145. 0.01249820 146. 0.02885037 147. 0.00145414 148. 0.00088671 149. 0.01144682 150. -0.01360579 151. 0.00235483 152. -0.00288075 153. -0.01225090 154. 0.00441607 155. -0.00243981 156. 0.00589484 157. 0.00385586 158. 0.00129674 159. -0.00212547 160. -0.00574495 161. -0.00583518 162. 0.00252900 163. 0.00551056 164. 0.00486491 165. 0.00141024 166. 0.00288644 167. 0.00075539 168. -0.00049461 169. 0.00277116 170. -0.00670928 171. 0.09659287 172. 0.00027453 173. 0.02272464 174. -0.00151387 175. 0.02451305 176. 0.22680377 177. 0.24858148 178. 0.21902309 179. 0.22504679 180. 0.25033847 181. -0.00985780 182. -0.01381522 183. -0.01121200 184. -0.02103371 185. -0.02363694 186. -0.00725457 187. 0.00455839 188. -0.00341461 189. 0.00834480 190. 0.00405088 191. -0.00290710 192. 0.00087931 193. 0.00138887 194. 0.00107267 195. -0.00287224 196. 0.00173471 197. -0.00318845 198. -0.00252640 199. -0.03596048 200. 0.00467390 201. 0.00809165 202. 0.00277086 203. -0.03937823 204. -0.04128126 205. -0.02710945 206. -0.02704894 207. -0.02653618 208. -0.03874726 209. -0.01489837 210. -0.03868675 211. 0.00031095 212. 0.01888312 213. 0.02772408 214. 0.05372982 215. 0.07230200 216. -0.02569480 217. -0.03905735 218. 0.13178798 219. 0.08037749 220. -0.04615945 221. 0.12468589 222. 0.07327539 223. -0.01480799 224. -0.00740442 225. -0.00843571 226. -0.01767287 227. -0.01026930 228. -0.00557083 229. -0.02032004 230. -0.01927784 231. -0.01619470 232. -0.01504449 233. -0.01916983 234. -0.01812763 235. -0.03398072 236. -0.03201458 237. -0.03714180 238. -0.03734228 239. -0.03537614 240. -0.04050336 241. 0.00703526 242. 0.00243029 243. 0.00253433 244. 0.00956994 245. 0.00496497 246. 0.00506901 247. -0.00010307 248. -0.01406010 249. -0.01870688 250. -0.00637960 251. -0.02033663 252. -0.02498341 253. -0.03235724 254. -0.02756427 255. 0.15546608 256. 0.16025905 257. 0.17220513 258. 0.13809089 259. -0.01714544 260. 0.03585786 261. -0.01561819 262. -0.05874683 263. -0.21398317 264. -0.16097987 265. 0.22965301 266. 0.15650351 267. -0.03346533 268. 0.22818621 269. 0.15503671 270. -0.03493213 271. 0.01532293 272. 0.02499852 273. 0.02365231 274. 0.01530470 275. 0.02498029 276. 0.02363408 277. -0.02028075 278. -0.03097127 279. -0.02841262 280. -0.01125409 281. -0.02194461 282. -0.01938596 283. 0.02824903 284. -0.02253027 285. -0.01827742 286. 0.01886991 287. -0.03190939 288. -0.02765654 289. 0.01527860 290. 0.02289113 291. 0.01753295 292. -0.00343450 293. -0.00616065 294. 0.00973659 295. -0.00013418 296. -0.00286033 297. 0.01910698 298. 0.01303691 299. 0.01685263 300. 0.02446516 301. -0.01581833 302. 0.02145901 303. -0.05751713 304. -0.11008260 Lambda that maximizes along the TS mode: 0.00046947 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00034903 step = -0.05190253 In cycle 2: lambdaN = -0.00030900 step = -0.00004003 In cycle 3: lambdaN = -0.00030927 step = 0.00000026 In cycle 4: lambdaN = -0.00030927 step = 0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0520 fct2 99990.0523 fct3 0.0000 lambda1 -0.0523 lambda2 -99990.0523 Using lambda anyway Hessian diagonal increased by 0.0025 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00036356 and components: 1. -0.00025660 2. 0.00437521 3. -0.00135884 4. 0.00360575 5. 0.00097595 6. 0.00365302 7. -0.02282944 8. 0.04346827 9. 0.02233474 10. 0.00040008 11. -0.00314433 12. -0.00106330 13. 0.00506695 14. 0.00405102 15. -0.03092613 16. -0.02813501 17. -0.01664786 18. -0.00249780 19. -0.00050213 20. -0.00126439 21. -0.00085235 22. -0.00109958 23. 0.00143366 24. -0.00003071 25. -0.00042373 26. -0.00032808 27. -0.00041375 28. -0.00006450 29. 0.00047136 30. -0.00050545 31. -0.00035263 32. 0.00072744 33. 0.00134761 34. -0.00040740 35. -0.00078774 36. -0.00277514 37. -0.00601383 38. 0.00019950 39. 0.00014232 40. -0.00068739 41. -0.00005344 42. 0.00002718 43. -0.00044140 44. -0.00060646 45. -0.00091824 46. -0.00038050 47. -0.00015160 48. 0.11974798 49. -0.39923420 50. 0.00206203 51. 0.00037889 52. -0.00085423 53. -0.00008457 54. 0.00200306 55. -0.00053365 56. 0.00014755 57. 0.00068361 58. 0.00309135 59. -0.00378223 60. 0.01183824 61. -0.01283366 62. 0.00161778 63. -0.00207743 64. -0.00016692 65. -0.01332131 66. 0.01046533 67. -0.00188759 68. 0.00695641 69. -0.00478451 70. -0.00042100 71. 0.00265127 72. -0.00093061 73. 0.00356631 74. -0.00019806 75. 0.00725010 76. -0.00029484 77. 0.00243833 78. -0.00489430 79. -0.00224938 80. -0.00262673 81. -0.00148452 82. -0.00026922 83. -0.00322649 84. 0.00029342 85. 0.00468021 86. -0.00001619 87. -0.01312155 88. 0.00605737 89. -0.01306049 90. 0.04486539 91. -0.02066226 92. 0.00065032 93. -0.01210570 94. 0.02084028 95. -0.00471181 96. -0.01118170 97. 0.00324290 98. 0.00358546 99. -0.01044739 100. 0.12435018 101. 0.04964300 102. -0.11615853 103. -0.00874024 104. 0.02164650 105. -0.00663129 106. -0.01474904 107. 0.01580784 108. 0.01144256 109. -0.00175701 110. -0.00112354 111. 0.00766224 112. -0.00332131 113. -0.00159596 114. 0.00008008 115. 0.00000984 116. -0.00318432 117. 0.00265503 118. 0.00152904 119. -0.00426744 120. -0.00146103 121. -0.00271035 122. 0.00417952 123. 0.00292744 124. -0.00419683 125. 0.01310208 126. -0.01691240 127. 0.00622988 128. -0.00204167 129. 0.00300223 130. 0.00043002 131. -0.00472875 132. 0.00256339 133. 0.00003351 134. -0.00116770 135. -0.00086469 136. -0.00091830 137. -0.00592131 138. 0.00161048 139. 0.00147944 140. 0.00443116 141. -0.00966949 142. 0.00783640 143. 0.05989370 144. -0.22094305 145. 0.01249820 146. 0.02885037 147. 0.00145414 148. 0.00088671 149. 0.01144682 150. -0.01360579 151. 0.00235483 152. -0.00288075 153. -0.01225090 154. 0.00441607 155. -0.00243981 156. 0.00589484 157. 0.00385586 158. 0.00129674 159. -0.00212547 160. -0.00574495 161. -0.00583518 162. 0.00252900 163. 0.00551056 164. 0.00486491 165. 0.00141024 166. 0.00288644 167. 0.00075539 168. -0.00049461 169. 0.00277116 170. -0.00670928 171. 0.09659287 172. 0.00027453 173. 0.02272464 174. -0.00151387 175. 0.02451305 176. 0.22680377 177. 0.24858148 178. 0.21902309 179. 0.22504679 180. 0.25033847 181. -0.00985780 182. -0.01381522 183. -0.01121200 184. -0.02103371 185. -0.02363694 186. -0.00725457 187. 0.00455839 188. -0.00341461 189. 0.00834480 190. 0.00405088 191. -0.00290710 192. 0.00087931 193. 0.00138887 194. 0.00107267 195. -0.00287224 196. 0.00173471 197. -0.00318845 198. -0.00252640 199. -0.03596048 200. 0.00467390 201. 0.00809165 202. 0.00277086 203. -0.03937823 204. -0.04128126 205. -0.02710945 206. -0.02704894 207. -0.02653618 208. -0.03874726 209. -0.01489837 210. -0.03868675 211. 0.00031095 212. 0.01888312 213. 0.02772408 214. 0.05372982 215. 0.07230200 216. -0.02569480 217. -0.03905735 218. 0.13178798 219. 0.08037749 220. -0.04615945 221. 0.12468589 222. 0.07327539 223. -0.01480799 224. -0.00740442 225. -0.00843571 226. -0.01767287 227. -0.01026930 228. -0.00557083 229. -0.02032004 230. -0.01927784 231. -0.01619470 232. -0.01504449 233. -0.01916983 234. -0.01812763 235. -0.03398072 236. -0.03201458 237. -0.03714180 238. -0.03734228 239. -0.03537614 240. -0.04050336 241. 0.00703526 242. 0.00243029 243. 0.00253433 244. 0.00956994 245. 0.00496497 246. 0.00506901 247. -0.00010307 248. -0.01406010 249. -0.01870688 250. -0.00637960 251. -0.02033663 252. -0.02498341 253. -0.03235724 254. -0.02756427 255. 0.15546608 256. 0.16025905 257. 0.17220513 258. 0.13809089 259. -0.01714544 260. 0.03585786 261. -0.01561819 262. -0.05874683 263. -0.21398317 264. -0.16097987 265. 0.22965301 266. 0.15650351 267. -0.03346533 268. 0.22818621 269. 0.15503671 270. -0.03493213 271. 0.01532293 272. 0.02499852 273. 0.02365231 274. 0.01530470 275. 0.02498029 276. 0.02363408 277. -0.02028075 278. -0.03097127 279. -0.02841262 280. -0.01125409 281. -0.02194461 282. -0.01938596 283. 0.02824903 284. -0.02253027 285. -0.01827742 286. 0.01886991 287. -0.03190939 288. -0.02765654 289. 0.01527860 290. 0.02289113 291. 0.01753295 292. -0.00343450 293. -0.00616065 294. 0.00973659 295. -0.00013418 296. -0.00286033 297. 0.01910698 298. 0.01303691 299. 0.01685263 300. 0.02446516 301. -0.01581833 302. 0.02145901 303. -0.05751713 304. -0.11008260 Lambda that maximizes along the TS mode: 0.00107323 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00020929 step = 0.00020929 In cycle 2: lambdaN = -0.00061170 step = 0.00040240 In cycle 3: lambdaN = -0.00115637 step = 0.00054468 In cycle 4: lambdaN = -0.00143355 step = 0.00027718 In cycle 5: lambdaN = -0.00145873 step = 0.00002517 In cycle 6: lambdaN = -0.00145887 step = 0.00000014 In cycle 7: lambdaN = -0.00145887 step = 0.00000000 Lambda that minimizes along all other modes: -0.00145887 Calculated stepsize too large ( 1.1014 > 0.1000). Scaled with 0.0908. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0057353933 Transforming coordinates: Iter 0: RMS(Cart)= 0.0213480724 RMS(Int)= 0.5093677603 done Storing new coordinates .... done The predicted energy change is .... 0.031744154 Previously predicted energy change .... 0.009047117 Actually observed energy change .... -0.000103801 Ratio of predicted to observed change .... 0.011473425 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001038014 0.0000050000 NO RMS gradient 0.0003717073 0.0001000000 NO MAX gradient 0.0035059986 0.0003000000 NO RMS step 0.0057353933 0.0020000000 NO MAX step 0.0272377660 0.0040000000 NO ........................................................ Max(Bonds) 0.0144 Max(Angles) 1.37 Max(Dihed) 1.56 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3313 -0.000002 -0.0000 1.3313 2. B(C 2,C 1) 1.5214 0.000104 -0.0001 1.5213 3. B(C 3,C 2) 1.5388 -0.000017 0.0000 1.5388 4. B(C 4,C 2) 1.5403 0.000050 -0.0001 1.5402 5. B(C 5,C 4) 1.5298 0.000077 0.0000 1.5298 6. B(C 6,C 5) 1.5415 0.000156 0.0002 1.5417 7. B(C 7,C 6) 1.5627 0.000116 -0.0016 1.5611 8. B(C 8,C 6) 1.5049 -0.000755 0.0027 1.5076 9. B(C 9,C 8) 1.4948 -0.000923 0.0014 1.4962 10. B(C 10,C 9) 1.5202 -0.000306 0.0000 1.5202 11. B(C 11,C 10) 1.5173 -0.000021 -0.0002 1.5171 12. B(C 12,C 11) 1.5385 -0.000627 -0.0000 1.5385 13. B(C 13,C 12) 1.5393 -0.000132 0.0003 1.5396 14. B(C 14,C 12) 1.5341 -0.000224 0.0004 1.5344 15. B(C 15,C 8) 1.4268 -0.002672 -0.0014 1.4254 16. B(C 15,C 12) 1.5559 0.000214 -0.0016 1.5543 17. B(C 16,C 15) 1.5344 0.001046 -0.0012 1.5332 18. B(C 17,C 16) 1.5240 -0.000567 -0.0000 1.5240 19. B(C 18,C 17) 1.5215 -0.000132 -0.0001 1.5214 20. B(C 18,C 6) 1.5495 -0.000112 -0.0000 1.5495 21. B(C 19,C 18) 1.5279 -0.000085 -0.0000 1.5279 22. B(C 19,C 2) 1.5393 -0.000128 0.0001 1.5394 23. B(H 20,C 0) 1.0937 0.000058 -0.0000 1.0936 24. B(H 21,C 0) 1.0910 -0.000001 -0.0000 1.0910 25. B(H 22,C 1) 1.0964 0.000021 0.0000 1.0964 26. B(H 23,C 3) 1.0996 -0.000013 0.0000 1.0996 27. B(H 24,C 3) 1.1007 0.000002 0.0000 1.1007 28. B(H 25,C 3) 1.0990 0.000002 -0.0000 1.0990 29. B(H 26,C 4) 1.0997 0.000016 0.0000 1.0998 30. B(H 27,C 4) 1.1018 -0.000005 -0.0000 1.1018 31. B(H 28,C 5) 1.0995 0.000013 -0.0000 1.0995 32. B(H 29,C 5) 1.1032 -0.000036 0.0001 1.1032 33. B(H 30,C 7) 1.0984 -0.000002 0.0001 1.0985 34. B(H 31,C 7) 1.0991 -0.000032 -0.0000 1.0991 35. B(H 32,C 7) 1.0974 -0.000019 -0.0000 1.0974 36. B(H 33,C 9) 1.1069 0.000183 -0.0002 1.1067 37. B(H 34,C 9) 1.0994 0.000102 -0.0004 1.0990 38. B(H 35,C 10) 1.1035 0.000018 -0.0000 1.1035 39. B(H 36,C 10) 1.0972 0.000008 0.0000 1.0972 40. B(H 37,C 11) 1.1034 0.000035 -0.0000 1.1033 41. B(H 38,C 11) 1.0992 0.000001 -0.0000 1.0992 42. B(H 39,C 13) 1.0971 0.000020 0.0000 1.0971 43. B(H 40,C 13) 1.1011 -0.000002 -0.0000 1.1011 44. B(H 41,C 13) 1.0992 0.000005 -0.0000 1.0991 45. B(H 42,C 14) 1.0995 0.000057 -0.0001 1.0994 46. B(H 43,C 14) 1.1010 0.000030 -0.0000 1.1010 47. B(H 44,C 14) 1.0989 0.000035 -0.0000 1.0988 48. B(H 45,C 15) 1.1880 -0.003302 0.0083 1.1963 49. B(H 45,C 8) 1.5140 -0.003506 -0.0144 1.4996 0.40 50. B(H 46,C 16) 1.1008 -0.000134 0.0001 1.1009 51. B(H 47,C 16) 1.0948 0.000006 0.0001 1.0949 52. B(H 48,C 17) 1.1008 0.000004 -0.0001 1.1008 53. B(H 49,C 17) 1.0987 -0.000015 -0.0000 1.0987 54. B(H 50,C 18) 1.1067 -0.000040 0.0001 1.1068 55. B(H 51,C 19) 1.1034 -0.000011 -0.0000 1.1034 56. B(H 52,C 19) 1.1022 -0.000007 0.0000 1.1022 57. A(H 20,C 0,H 21) 116.68 0.000020 0.00 116.68 58. A(C 1,C 0,H 21) 121.06 0.000033 -0.00 121.05 59. A(C 1,C 0,H 20) 122.27 -0.000052 0.00 122.27 60. A(C 2,C 1,H 22) 115.90 0.000158 -0.03 115.87 61. A(C 0,C 1,C 2) 125.44 -0.000211 0.03 125.46 62. A(C 0,C 1,H 22) 118.63 0.000054 0.00 118.64 63. A(C 4,C 2,C 19) 108.41 0.000027 0.00 108.41 64. A(C 3,C 2,C 4) 110.70 -0.000012 -0.01 110.69 65. A(C 1,C 2,C 4) 110.54 -0.000087 0.04 110.57 66. A(C 1,C 2,C 3) 108.27 0.000085 -0.02 108.25 67. A(C 3,C 2,C 19) 110.70 -0.000029 -0.00 110.70 68. A(C 1,C 2,C 19) 108.20 0.000015 -0.01 108.19 69. A(H 24,C 3,H 25) 107.95 -0.000001 0.00 107.95 70. A(H 23,C 3,H 25) 107.57 -0.000006 0.00 107.57 71. A(H 23,C 3,H 24) 107.78 0.000012 0.00 107.78 72. A(C 2,C 3,H 23) 110.38 -0.000024 0.01 110.39 73. A(C 2,C 3,H 25) 109.99 0.000003 -0.01 109.98 74. A(C 2,C 3,H 24) 112.98 0.000015 -0.00 112.97 75. A(C 5,C 4,H 26) 108.43 0.000048 -0.01 108.42 76. A(C 2,C 4,H 27) 108.90 0.000029 0.00 108.90 77. A(C 2,C 4,C 5) 113.59 -0.000065 0.01 113.60 78. A(C 2,C 4,H 26) 109.89 -0.000002 -0.00 109.89 79. A(C 5,C 4,H 27) 109.75 0.000014 -0.00 109.75 80. A(H 26,C 4,H 27) 106.01 -0.000022 0.00 106.01 81. A(C 6,C 5,H 28) 110.33 -0.000011 -0.01 110.31 82. A(C 4,C 5,C 6) 112.05 0.000049 0.02 112.07 83. A(C 4,C 5,H 28) 108.49 -0.000011 -0.03 108.45 84. A(C 4,C 5,H 29) 109.83 -0.000030 0.00 109.83 85. A(C 6,C 5,H 29) 109.02 -0.000019 0.03 109.05 86. A(H 28,C 5,H 29) 107.00 0.000021 -0.00 106.99 87. A(C 5,C 6,C 18) 109.15 -0.000125 -0.10 109.05 88. A(C 7,C 6,C 18) 112.06 0.000037 0.04 112.10 89. A(C 8,C 6,C 18) 111.44 0.000194 -0.11 111.33 90. A(C 7,C 6,C 8) 100.25 -0.000341 0.35 100.60 91. A(C 5,C 6,C 8) 114.00 0.000137 -0.16 113.84 92. A(C 5,C 6,C 7) 109.75 0.000094 0.01 109.76 93. A(H 30,C 7,H 32) 107.92 0.000080 -0.08 107.83 94. A(C 6,C 7,H 32) 109.09 -0.000203 0.14 109.23 95. A(H 30,C 7,H 31) 108.40 -0.000019 -0.03 108.37 96. A(C 6,C 7,H 31) 113.15 0.000068 -0.08 113.07 97. A(C 6,C 7,H 30) 110.55 0.000040 0.02 110.57 98. A(H 31,C 7,H 32) 107.56 0.000036 0.03 107.59 99. A(C 6,C 8,C 15) 121.46 0.000157 -0.08 121.38 100. A(C 15,C 8,H 45) 47.54 -0.000302 0.81 48.35 101. A(C 9,C 8,H 45) 101.72 -0.000075 0.41 102.12 102. A(C 6,C 8,H 45) 116.93 0.000122 -0.79 116.15 103. A(C 6,C 8,C 9) 118.65 -0.000107 -0.05 118.60 104. A(C 9,C 8,C 15) 119.84 -0.000065 0.15 119.99 105. A(C 8,C 9,C 10) 114.50 0.000344 -0.04 114.47 106. A(C 10,C 9,H 34) 111.98 0.000096 -0.10 111.88 107. A(H 33,C 9,H 34) 104.99 -0.000016 0.11 105.09 108. A(C 8,C 9,H 34) 108.28 -0.000211 0.10 108.37 109. A(C 10,C 9,H 33) 111.15 -0.000042 -0.02 111.13 110. A(C 8,C 9,H 33) 105.31 -0.000222 -0.03 105.28 111. A(C 9,C 10,C 11) 109.19 -0.000330 0.06 109.25 112. A(C 11,C 10,H 36) 111.43 0.000101 -0.03 111.41 113. A(H 35,C 10,H 36) 106.22 -0.000114 -0.00 106.21 114. A(C 9,C 10,H 36) 109.45 0.000196 -0.01 109.44 115. A(C 11,C 10,H 35) 110.87 0.000288 -0.01 110.86 116. A(C 9,C 10,H 35) 109.63 -0.000134 -0.01 109.62 117. A(C 10,C 11,C 12) 112.69 -0.000334 0.02 112.71 118. A(H 37,C 11,H 38) 106.55 0.000057 0.01 106.56 119. A(C 12,C 11,H 38) 108.49 0.000077 -0.03 108.45 120. A(C 10,C 11,H 38) 111.38 0.000042 -0.02 111.37 121. A(C 12,C 11,H 37) 109.04 -0.000070 -0.01 109.03 122. A(C 10,C 11,H 37) 108.49 0.000246 0.03 108.52 123. A(C 11,C 12,C 14) 110.75 0.000040 0.01 110.76 124. A(C 11,C 12,C 13) 107.28 0.000034 -0.02 107.26 125. A(C 14,C 12,C 15) 109.34 0.000127 0.08 109.43 126. A(C 13,C 12,C 15) 108.87 0.000040 -0.09 108.77 127. A(C 11,C 12,C 15) 111.20 -0.000152 0.04 111.25 128. A(C 13,C 12,C 14) 109.35 -0.000092 -0.03 109.32 129. A(H 39,C 13,H 41) 107.11 -0.000118 0.02 107.13 130. A(H 40,C 13,H 41) 107.60 0.000015 0.00 107.60 131. A(C 12,C 13,H 41) 108.26 0.000215 -0.04 108.22 132. A(H 39,C 13,H 40) 108.95 0.000026 0.02 108.97 133. A(C 12,C 13,H 40) 111.73 -0.000123 0.01 111.74 134. A(C 12,C 13,H 39) 112.97 -0.000013 -0.02 112.95 135. A(H 43,C 14,H 44) 107.79 -0.000020 -0.01 107.78 136. A(H 42,C 14,H 44) 107.50 -0.000046 -0.01 107.49 137. A(C 12,C 14,H 44) 109.64 0.000172 -0.05 109.59 138. A(H 42,C 14,H 43) 108.29 0.000029 0.01 108.30 139. A(C 12,C 14,H 43) 111.83 -0.000011 0.02 111.86 140. A(C 12,C 14,H 42) 111.62 -0.000124 0.03 111.65 141. A(C 16,C 15,H 45) 105.68 0.000252 -0.09 105.58 142. A(C 12,C 15,C 16) 115.81 -0.000688 0.06 115.87 143. A(C 12,C 15,H 45) 107.81 0.000284 0.28 108.08 144. A(C 8,C 15,H 45) 70.08 -0.000086 -1.37 68.71 145. A(C 8,C 15,C 16) 120.95 0.000273 0.08 121.02 146. A(C 8,C 15,C 12) 121.43 0.000353 0.19 121.63 147. A(H 46,C 16,H 47) 105.68 0.000143 -0.01 105.67 148. A(C 15,C 16,C 17) 115.05 -0.000236 0.05 115.10 149. A(C 17,C 16,H 47) 110.37 -0.000278 0.06 110.42 150. A(C 15,C 16,H 47) 108.39 0.000219 -0.11 108.28 151. A(C 17,C 16,H 46) 109.49 -0.000186 0.05 109.54 152. A(C 15,C 16,H 46) 107.41 0.000388 -0.05 107.36 153. A(C 16,C 17,C 18) 110.83 -0.000370 -0.03 110.80 154. A(C 18,C 17,H 49) 110.03 0.000036 0.03 110.06 155. A(C 16,C 17,H 49) 109.26 0.000206 -0.02 109.24 156. A(C 18,C 17,H 48) 109.75 0.000165 0.01 109.75 157. A(H 48,C 17,H 49) 106.11 -0.000041 0.02 106.14 158. A(C 16,C 17,H 48) 110.75 0.000021 -0.00 110.75 159. A(C 6,C 18,C 17) 110.78 -0.000096 -0.01 110.77 160. A(C 19,C 18,H 50) 107.47 0.000037 -0.02 107.45 161. A(C 17,C 18,H 50) 107.83 0.000079 -0.01 107.82 162. A(C 6,C 18,H 50) 106.05 -0.000073 0.02 106.07 163. A(C 17,C 18,C 19) 112.25 -0.000109 0.01 112.26 164. A(C 6,C 18,C 19) 112.11 0.000165 0.02 112.13 165. A(H 51,C 19,H 52) 105.74 0.000002 0.01 105.75 166. A(C 18,C 19,H 52) 108.26 -0.000025 0.02 108.27 167. A(C 2,C 19,H 52) 109.25 0.000016 -0.00 109.25 168. A(C 18,C 19,H 51) 109.57 0.000027 -0.01 109.56 169. A(C 2,C 19,H 51) 109.19 0.000004 0.01 109.20 170. A(C 2,C 19,C 18) 114.47 -0.000022 -0.03 114.45 171. A(C 8,H 45,C 15) 62.38 0.000388 0.56 62.94 172. D(H 22,C 1,C 0,H 20) -179.41 0.000046 -0.02 -179.42 173. D(C 2,C 1,C 0,H 21) 178.29 0.000058 -0.02 178.26 174. D(H 22,C 1,C 0,H 21) 0.37 0.000016 -0.00 0.37 175. D(C 2,C 1,C 0,H 20) -1.49 0.000088 -0.04 -1.53 176. D(C 3,C 2,C 1,C 0) -76.80 0.000732 -0.42 -77.22 177. D(C 4,C 2,C 1,H 22) -137.42 0.000758 -0.44 -137.87 178. D(C 19,C 2,C 1,C 0) 163.17 0.000710 -0.40 162.77 179. D(C 4,C 2,C 1,C 0) 44.61 0.000718 -0.42 44.19 180. D(C 3,C 2,C 1,H 22) 101.16 0.000772 -0.44 100.73 0.25 181. D(H 24,C 3,C 2,C 19) -59.28 -0.000019 -0.02 -59.30 182. D(H 24,C 3,C 2,C 4) 60.96 -0.000012 -0.02 60.94 183. D(H 23,C 3,C 2,C 4) -178.28 -0.000004 -0.02 -178.29 184. D(H 23,C 3,C 2,C 1) -56.97 -0.000063 0.01 -56.96 185. D(H 24,C 3,C 2,C 1) -177.73 -0.000072 0.00 -177.72 186. D(H 23,C 3,C 2,C 19) 61.48 -0.000011 -0.01 61.47 187. D(H 26,C 4,C 2,C 19) 174.78 0.000031 -0.07 174.71 188. D(C 5,C 4,C 2,C 1) 171.56 -0.000001 -0.06 171.51 189. D(H 26,C 4,C 2,C 3) 53.18 0.000057 -0.07 53.11 190. D(H 26,C 4,C 2,C 1) -66.78 0.000015 -0.06 -66.84 191. D(C 5,C 4,C 2,C 19) 53.13 0.000015 -0.07 53.06 192. D(C 5,C 4,C 2,C 3) -68.48 0.000041 -0.06 -68.54 193. D(H 28,C 5,C 4,H 27) -56.82 -0.000006 0.04 -56.79 194. D(H 28,C 5,C 4,H 26) 58.55 0.000002 0.03 58.58 195. D(C 6,C 5,C 4,H 27) 65.22 0.000004 0.01 65.23 196. D(H 28,C 5,C 4,C 2) -178.98 -0.000009 0.03 -178.95 197. D(C 6,C 5,C 4,H 26) -179.40 0.000012 0.00 -179.40 198. D(C 6,C 5,C 4,C 2) -56.94 0.000001 0.00 -56.93 199. D(C 8,C 6,C 5,C 4) -179.74 0.000189 -0.28 -180.02 200. D(C 7,C 6,C 5,H 29) 170.00 -0.000077 0.03 170.03 201. D(C 7,C 6,C 5,C 4) -68.22 -0.000096 0.06 -68.15 202. D(C 7,C 6,C 5,H 28) 52.77 -0.000084 0.02 52.80 203. D(C 8,C 6,C 5,H 29) 58.48 0.000208 -0.32 58.16 204. D(C 8,C 6,C 5,H 28) -58.75 0.000201 -0.32 -59.07 205. D(H 31,C 7,C 6,C 8) -43.05 0.000072 -0.34 -43.39 206. D(H 31,C 7,C 6,C 5) -163.33 0.000055 -0.34 -163.67 207. D(H 30,C 7,C 6,C 18) -162.96 0.000176 -0.34 -163.30 208. D(H 30,C 7,C 6,C 8) 78.74 0.000125 -0.42 78.32 209. D(H 31,C 7,C 6,C 18) 75.24 0.000123 -0.25 74.99 210. D(H 30,C 7,C 6,C 5) -41.53 0.000108 -0.42 -41.95 211. D(C 15,C 8,C 6,C 7) 95.04 0.000266 -0.11 94.93 212. D(C 15,C 8,C 6,C 5) -147.81 0.000233 0.04 -147.77 213. D(C 9,C 8,C 6,C 18) 153.55 -0.000049 0.12 153.68 214. D(C 9,C 8,C 6,C 7) -87.70 -0.000110 0.32 -87.38 215. D(C 9,C 8,C 6,C 5) 29.45 -0.000143 0.47 29.92 216. D(C 15,C 8,C 6,C 18) -23.71 0.000328 -0.31 -24.02 217. D(H 33,C 9,C 8,H 45) -163.97 0.000076 -0.17 -164.14 218. D(H 33,C 9,C 8,C 15) -116.49 -0.000308 0.99 -115.50 219. D(H 33,C 9,C 8,C 6) 66.20 0.000055 0.57 66.77 220. D(C 10,C 9,C 8,H 45) -41.57 0.000076 -0.23 -41.80 221. D(C 10,C 9,C 8,C 15) 5.91 -0.000308 0.92 6.84 222. D(C 10,C 9,C 8,C 6) -171.39 0.000056 0.51 -170.89 223. D(H 35,C 10,C 9,H 33) -166.35 0.000033 -0.13 -166.48 224. D(H 35,C 10,C 9,C 8) 74.47 0.000112 -0.05 74.42 225. D(C 11,C 10,C 9,H 34) -170.92 -0.000015 -0.09 -171.02 226. D(C 11,C 10,C 9,H 33) 72.00 -0.000029 -0.15 71.85 227. D(C 11,C 10,C 9,C 8) -47.17 0.000050 -0.07 -47.25 228. D(H 35,C 10,C 9,H 34) -49.28 0.000047 -0.07 -49.35 229. D(H 37,C 11,C 10,H 35) -177.39 0.000163 -0.16 -177.55 230. D(H 37,C 11,C 10,C 9) -56.50 -0.000036 -0.15 -56.65 231. D(H 37,C 11,C 10,H 36) 64.53 0.000054 -0.13 64.39 232. D(C 12,C 11,C 10,H 36) -174.63 -0.000078 -0.11 -174.75 233. D(C 12,C 11,C 10,H 35) -56.55 0.000031 -0.14 -56.69 234. D(C 12,C 11,C 10,C 9) 64.34 -0.000169 -0.13 64.22 235. D(C 14,C 12,C 11,H 38) -39.95 0.000097 -0.29 -40.24 236. D(C 14,C 12,C 11,H 37) -155.62 0.000025 -0.27 -155.89 237. D(C 14,C 12,C 11,C 10) 83.85 -0.000021 -0.32 83.54 238. D(C 13,C 12,C 11,H 38) 79.31 0.000029 -0.33 78.98 239. D(C 13,C 12,C 11,H 37) -36.35 -0.000043 -0.31 -36.67 240. D(C 13,C 12,C 11,C 10) -156.88 -0.000090 -0.36 -157.24 241. D(H 40,C 13,C 12,C 15) -48.32 0.000069 0.06 -48.26 242. D(H 40,C 13,C 12,C 14) -167.73 -0.000055 0.03 -167.69 243. D(H 40,C 13,C 12,C 11) 72.11 -0.000070 0.05 72.16 244. D(H 39,C 13,C 12,C 15) 74.94 -0.000000 0.08 75.02 245. D(H 39,C 13,C 12,C 14) -44.46 -0.000124 0.05 -44.41 246. D(H 39,C 13,C 12,C 11) -164.62 -0.000140 0.07 -164.56 247. D(H 43,C 14,C 12,C 15) 67.38 -0.000031 -0.05 67.33 248. D(H 43,C 14,C 12,C 13) -173.51 0.000039 -0.13 -173.64 249. D(H 43,C 14,C 12,C 11) -55.49 0.000048 -0.17 -55.66 250. D(H 42,C 14,C 12,C 15) -54.11 0.000028 -0.11 -54.22 251. D(H 42,C 14,C 12,C 13) 65.00 0.000098 -0.19 64.81 252. D(H 42,C 14,C 12,C 11) -176.99 0.000106 -0.22 -177.21 253. D(C 16,C 15,C 12,C 14) 68.05 -0.000003 -0.11 67.94 254. D(C 16,C 15,C 12,C 13) -51.35 0.000010 -0.07 -51.43 255. D(C 8,C 15,C 12,C 14) -127.13 -0.000222 1.20 -125.93 256. D(C 8,C 15,C 12,C 13) 113.46 -0.000209 1.24 114.70 257. D(C 8,C 15,C 12,C 11) -4.53 -0.000185 1.30 -3.23 258. D(C 16,C 15,C 8,H 45) -96.77 -0.000175 0.90 -95.87 259. D(C 16,C 15,C 8,C 9) -174.79 0.000110 -0.22 -175.02 260. D(C 16,C 15,C 8,C 6) 2.44 -0.000272 0.21 2.64 261. D(C 16,C 15,C 12,C 11) -169.34 0.000034 -0.01 -169.35 262. D(C 12,C 15,C 8,H 45) 99.19 0.000198 -0.48 98.71 263. D(C 12,C 15,C 8,C 9) 21.17 0.000483 -1.56 19.61 264. D(C 12,C 15,C 8,C 6) -161.60 0.000101 -1.17 -162.78 265. D(H 46,C 16,C 15,H 45) 36.06 -0.000285 1.56 37.62 266. D(H 46,C 16,C 15,C 12) -83.19 -0.000413 1.41 -81.78 267. D(H 46,C 16,C 15,C 8) 111.92 -0.000210 0.08 112.00 268. D(C 17,C 16,C 15,H 45) -86.12 -0.000179 1.56 -84.56 269. D(C 17,C 16,C 15,C 12) 154.63 -0.000308 1.34 155.98 270. D(C 17,C 16,C 15,C 8) -10.26 -0.000104 0.01 -10.25 271. D(H 48,C 17,C 16,H 47) 40.51 0.000112 -0.15 40.36 272. D(H 48,C 17,C 16,H 46) 156.44 0.000017 -0.10 156.34 273. D(H 48,C 17,C 16,C 15) -82.51 0.000219 -0.09 -82.60 274. D(C 18,C 17,C 16,H 47) 162.56 0.000083 -0.17 162.40 275. D(C 18,C 17,C 16,H 46) -81.51 -0.000012 -0.12 -81.63 276. D(C 18,C 17,C 16,C 15) 39.54 0.000189 -0.10 39.44 277. D(C 19,C 18,C 17,H 49) 50.98 -0.000095 -0.02 50.95 278. D(C 19,C 18,C 17,H 48) -65.43 -0.000162 -0.07 -65.50 279. D(C 19,C 18,C 17,C 16) 171.94 -0.000054 -0.05 171.89 280. D(C 6,C 18,C 17,H 49) 177.15 -0.000034 0.00 177.16 281. D(C 6,C 18,C 17,H 48) 60.75 -0.000102 -0.05 60.70 282. D(C 6,C 18,C 17,C 16) -61.89 0.000007 -0.03 -61.91 283. D(C 19,C 18,C 6,C 8) 179.50 -0.000174 0.24 179.74 284. D(C 19,C 18,C 6,C 7) 68.07 0.000108 -0.15 67.92 285. D(C 19,C 18,C 6,C 5) -53.70 0.000051 -0.12 -53.83 286. D(C 17,C 18,C 6,C 8) 53.25 -0.000082 0.22 53.47 287. D(C 17,C 18,C 6,C 7) -58.18 0.000200 -0.17 -58.35 288. D(C 17,C 18,C 6,C 5) -179.96 0.000143 -0.14 -180.10 289. D(C 2,C 19,C 18,H 50) -61.42 0.000005 0.08 -61.34 290. D(C 2,C 19,C 18,C 17) -179.82 -0.000053 0.11 -179.71 291. D(C 2,C 19,C 18,C 6) 54.72 0.000030 0.11 54.83 292. D(H 51,C 19,C 2,C 4) 70.90 0.000029 0.01 70.91 293. D(H 51,C 19,C 2,C 3) -167.49 0.000013 -0.00 -167.50 294. D(H 51,C 19,C 2,C 1) -49.00 0.000109 -0.03 -49.04 295. D(C 18,C 19,C 2,C 4) -52.33 0.000006 0.03 -52.31 296. D(C 18,C 19,C 2,C 3) 69.27 -0.000009 0.02 69.29 297. D(H 51,C 19,C 18,C 6) -68.30 0.000020 0.11 -68.19 298. D(C 18,C 19,C 2,C 1) -172.24 0.000086 -0.01 -172.25 299. D(H 51,C 19,C 18,H 50) 175.55 -0.000005 0.09 175.64 300. D(H 51,C 19,C 18,C 17) 57.15 -0.000063 0.12 57.27 301. D(C 8,H 45,C 15,C 16) 117.80 0.000216 -0.08 117.72 302. D(C 8,H 45,C 15,C 12) -117.79 -0.000298 0.10 -117.69 303. D(C 15,H 45,C 8,C 9) 119.93 0.000067 -0.43 119.50 304. D(C 15,H 45,C 8,C 6) -109.18 -0.000053 -0.71 -109.89 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 6.972 %) Internal coordinates : 0.000 s ( 0.148 %) B/P matrices and projection : 0.012 s (37.141 %) Hessian update/contruction : 0.002 s ( 5.259 %) Making the step : 0.012 s (38.207 %) Converting the step to Cartesian: 0.001 s ( 2.830 %) Storing new data : 0.000 s ( 0.151 %) Checking convergence : 0.000 s ( 0.139 %) Final printing : 0.003 s ( 9.139 %) Total time : 0.032 s Time for energy+gradient : 71.597 s Time for complete geometry iter : 71.828 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 24 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.640300 -0.196233 -1.335829 C 4.512105 -0.902764 -1.354662 C 3.303462 -0.659663 -0.463413 C 3.614164 -1.223755 0.934200 C 2.983285 0.844797 -0.384264 C 1.662833 1.153505 0.323811 C 0.468557 0.440450 -0.341055 C 0.210374 1.050180 -1.754793 C -0.854658 0.717055 0.326167 C -1.050944 2.033068 1.010285 C -2.325693 2.131119 1.832901 C -3.491926 1.613099 1.012357 C -3.363424 0.117410 0.675395 C -4.224338 -0.145038 -0.573771 C -3.874905 -0.747289 1.835217 C -1.890580 -0.263594 0.357140 C -1.673650 -1.660134 -0.237174 C -0.398154 -1.823916 -1.055122 C 0.759698 -1.080098 -0.406219 C 2.094654 -1.381905 -1.085326 H 5.782046 0.659840 -0.670160 H 6.475284 -0.451726 -1.989959 H 4.437731 -1.755835 -2.039336 H 3.871647 -2.290755 0.868167 H 2.771170 -1.124105 1.634855 H 4.478032 -0.700144 1.366972 H 3.791762 1.372155 0.142734 H 2.964375 1.259837 -1.404726 H 1.509898 2.242314 0.315884 H 1.723837 0.844143 1.381034 H 0.301624 2.144513 -1.725715 H -0.779417 0.795763 -2.159252 H 0.963326 0.668652 -2.456056 H -1.039632 2.787282 0.200397 H -0.157185 2.246973 1.612963 H -2.211511 1.549869 2.763910 H -2.483192 3.172838 2.139444 H -3.543529 2.190295 0.073470 H -4.448106 1.771995 1.530639 H -4.420827 -1.211328 -0.741530 H -3.768106 0.281790 -1.480444 H -5.197689 0.344685 -0.429415 H -3.744312 -1.819502 1.630103 H -3.361482 -0.511006 2.780035 H -4.948878 -0.567737 1.982896 H -1.275542 -0.254364 1.384629 H -1.669098 -2.375956 0.599278 H -2.550321 -1.916414 -0.840942 H -0.544769 -1.459158 -2.083307 H -0.158354 -2.892626 -1.141485 H 0.836477 -1.422567 0.643512 H 2.030511 -1.125483 -2.156568 H 2.263070 -2.470534 -1.047870 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.658623 -0.370826 -2.524351 1 C 6.0000 0 12.011 8.526644 -1.705977 -2.559940 2 C 6.0000 0 12.011 6.242639 -1.246583 -0.875724 3 C 6.0000 0 12.011 6.829780 -2.312562 1.765382 4 C 6.0000 0 12.011 5.637592 1.596434 -0.726154 5 C 6.0000 0 12.011 3.142299 2.179809 0.611914 6 C 6.0000 0 12.011 0.885444 0.832330 -0.644501 7 C 6.0000 0 12.011 0.397549 1.984552 -3.316078 8 C 6.0000 0 12.011 -1.615070 1.355038 0.616365 9 C 6.0000 0 12.011 -1.985996 3.841942 1.909162 10 C 6.0000 0 12.011 -4.394923 4.027232 3.463681 11 C 6.0000 0 12.011 -6.598784 3.048315 1.913077 12 C 6.0000 0 12.011 -6.355950 0.221873 1.276312 13 C 6.0000 0 12.011 -7.982841 -0.274083 -1.084270 14 C 6.0000 0 12.011 -7.322509 -1.412171 3.468058 15 C 6.0000 0 12.011 -3.572678 -0.498120 0.674896 16 C 6.0000 0 12.011 -3.162739 -3.137199 -0.448194 17 C 6.0000 0 12.011 -0.752402 -3.446701 -1.993892 18 C 6.0000 0 12.011 1.435620 -2.041090 -0.767643 19 C 6.0000 0 12.011 3.958323 -2.611421 -2.050969 20 H 1.0000 0 1.008 10.926483 1.246917 -1.266419 21 H 1.0000 0 1.008 12.236513 -0.853638 -3.760478 22 H 1.0000 0 1.008 8.386095 -3.318047 -3.853787 23 H 1.0000 0 1.008 7.316352 -4.328899 1.640599 24 H 1.0000 0 1.008 5.236752 -2.124251 3.089429 25 H 1.0000 0 1.008 8.462255 -1.323080 2.583202 26 H 1.0000 0 1.008 7.165391 2.592997 0.269729 27 H 1.0000 0 1.008 5.601857 2.380748 -2.654547 28 H 1.0000 0 1.008 2.853294 4.237360 0.596935 29 H 1.0000 0 1.008 3.257581 1.595200 2.609776 30 H 1.0000 0 1.008 0.569987 4.052542 -3.261129 31 H 1.0000 0 1.008 -1.472884 1.503774 -4.080395 32 H 1.0000 0 1.008 1.820423 1.263569 -4.641273 33 H 1.0000 0 1.008 -1.964620 5.267199 0.378695 34 H 1.0000 0 1.008 -0.297036 4.246163 3.048058 35 H 1.0000 0 1.008 -4.179150 2.928828 5.223033 36 H 1.0000 0 1.008 -4.692554 5.995794 4.042964 37 H 1.0000 0 1.008 -6.696299 4.139058 0.138837 38 H 1.0000 0 1.008 -8.405702 3.348586 2.892488 39 H 1.0000 0 1.008 -8.354152 -2.289078 -1.401289 40 H 1.0000 0 1.008 -7.120689 0.532506 -2.797633 41 H 1.0000 0 1.008 -9.822208 0.651360 -0.811477 42 H 1.0000 0 1.008 -7.075724 -3.438361 3.080449 43 H 1.0000 0 1.008 -6.352280 -0.965661 5.253504 44 H 1.0000 0 1.008 -9.352025 -1.072867 3.747130 45 H 1.0000 0 1.008 -2.410426 -0.480679 2.616569 46 H 1.0000 0 1.008 -3.154139 -4.489906 1.132471 47 H 1.0000 0 1.008 -4.819409 -3.621498 -1.589150 48 H 1.0000 0 1.008 -1.029464 -2.757408 -3.936879 49 H 1.0000 0 1.008 -0.299247 -5.466270 -2.157094 50 H 1.0000 0 1.008 1.580713 -2.688263 1.216061 51 H 1.0000 0 1.008 3.837110 -2.126854 -4.075323 52 H 1.0000 0 1.008 4.276582 -4.668633 -1.980188 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331301940081 0.00000000 0.00000000 C 2 1 0 1.521262565316 125.46412411 0.00000000 C 3 2 1 1.538849722220 108.24608897 282.77674583 C 3 2 1 1.540187661378 110.57078124 44.18518950 C 5 3 2 1.529792621561 113.59927840 171.50748294 C 6 5 3 1.541684273565 112.06786403 303.06399746 C 7 6 5 1.561115309794 109.75599433 291.84823353 C 7 6 5 1.507512316202 113.84186112 179.98140967 C 9 7 6 1.496140843700 118.61552773 29.91141281 C 10 9 7 1.520294508084 114.46588162 189.10992145 C 11 10 9 1.517148102035 109.26142379 312.76331151 C 12 11 10 1.538551336560 112.71703767 64.22678076 C 13 12 11 1.539632167907 107.25972574 202.76481259 C 13 12 11 1.534439808999 110.75941001 83.54045743 C 9 7 6 1.426802161988 121.38470365 212.23920144 C 16 9 7 1.533164628650 120.99168512 2.62091269 C 17 16 9 1.524058091439 115.10922774 349.78246204 C 18 17 16 1.521499228366 110.82117603 39.42399024 C 19 18 17 1.527868405820 112.25779705 171.88043730 H 1 2 3 1.093648662105 122.26698032 358.47303039 H 1 2 3 1.091036471209 121.05058103 178.26502485 H 2 1 3 1.096375879423 118.63679133 182.10251517 H 4 3 2 1.099611381843 110.39155488 303.04121032 H 4 3 2 1.100675541458 112.97440769 182.27738233 H 4 3 2 1.098967282160 109.98131124 61.58861624 H 5 3 2 1.099758588599 109.88915705 293.15817048 H 5 3 2 1.101797558223 108.90066141 48.87245245 H 6 5 3 1.099525960849 108.45453207 181.04562444 H 6 5 3 1.103244014487 109.83022182 64.43732576 H 8 7 6 1.098515903162 110.57157649 318.04711679 H 8 7 6 1.099091049450 113.06534195 196.33371100 H 8 7 6 1.097392545702 109.23449462 76.56372018 H 10 9 7 1.106745470435 105.27636487 66.77080843 H 10 9 7 1.098990929664 108.37677443 314.73901356 H 11 10 9 1.103479904327 109.62026824 74.42652371 H 11 10 9 1.097247180047 109.43607479 190.53961894 H 12 11 10 1.103325674766 108.51589414 303.36032410 H 12 11 10 1.099156216138 111.36609341 186.37973941 H 14 13 12 1.097143718975 112.94632857 195.44217334 H 14 13 12 1.101083741522 111.73529526 72.15962926 H 14 13 12 1.099126749537 108.22034257 313.87076077 H 15 13 12 1.099439664783 111.65168769 182.79199086 H 15 13 12 1.100959807404 111.85579761 304.34172853 H 15 13 12 1.098847825551 109.59023787 63.81373168 H 16 9 7 1.197535151316 68.92695779 98.49070860 H 17 16 9 1.100941920405 107.35690865 112.01918853 H 17 16 9 1.094882845834 108.28120173 225.67652288 H 18 17 16 1.100775829759 110.74560046 277.39008325 H 18 17 16 1.098682573536 109.23135467 160.84183742 H 19 18 17 1.106849046444 107.81882497 53.72751189 H 20 19 18 1.103370637923 109.56262741 57.26880617 H 20 19 18 1.102216460821 108.27026538 302.39362415 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515796068311 0.00000000 0.00000000 C 2 1 0 2.874769626233 125.46412411 0.00000000 C 3 2 1 2.908004536257 108.24608897 282.77674583 C 3 2 1 2.910532874850 110.57078124 44.18518950 C 5 3 2 2.890889096443 113.59927840 171.50748294 C 6 5 3 2.913361062011 112.06786403 303.06399746 C 7 6 5 2.950080398982 109.75599433 291.84823353 C 7 6 5 2.848785421135 113.84186112 179.98140967 C 9 7 6 2.827296452367 118.61552773 29.91141281 C 10 9 7 2.872940263183 114.46588162 189.10992145 C 11 10 9 2.866994417444 109.26142379 312.76331151 C 12 11 10 2.907440669077 112.71703767 64.22678076 C 13 12 11 2.909483144320 107.25972574 202.76481259 C 13 12 11 2.899671007994 110.75941001 83.54045743 C 9 7 6 2.696265333445 121.38470365 212.23920144 C 16 9 7 2.897261266363 120.99168512 2.62091269 C 17 16 9 2.880052405007 115.10922774 349.78246204 C 18 17 16 2.875216854584 110.82117603 39.42399024 C 19 18 17 2.887252855670 112.25779705 171.88043730 H 1 2 3 2.066696458108 122.26698032 358.47303039 H 1 2 3 2.061760132705 121.05058103 178.26502485 H 2 1 3 2.071850151946 118.63679133 182.10251517 H 4 3 2 2.077964365426 110.39155488 303.04121032 H 4 3 2 2.079975335662 112.97440769 182.27738233 H 4 3 2 2.076747193422 109.98131124 61.58861624 H 5 3 2 2.078242545880 109.88915705 293.15817048 H 5 3 2 2.082095640064 108.90066141 48.87245245 H 6 5 3 2.077802943141 108.45453207 181.04562444 H 6 5 3 2.084829046268 109.83022182 64.43732576 H 8 7 6 2.075894210734 110.57157649 318.04711679 H 8 7 6 2.076981079705 113.06534195 196.33371100 H 8 7 6 2.073771372783 109.23449462 76.56372018 H 10 9 7 2.091445839080 105.27636487 66.77080843 H 10 9 7 2.076791880729 108.37677443 314.73901356 H 11 10 9 2.085274813463 109.62026824 74.42652371 H 11 10 9 2.073496671507 109.43607479 190.53961894 H 12 11 10 2.084983361832 108.51589414 303.36032410 H 12 11 10 2.077104226898 111.36609341 186.37973941 H 14 13 12 2.073301158416 112.94632857 195.44217334 H 14 13 12 2.080746721990 111.73529526 72.15962926 H 14 13 12 2.077048543092 108.22034257 313.87076077 H 15 13 12 2.077639867210 111.65168769 182.79199086 H 15 13 12 2.080512520448 111.85579761 304.34172853 H 15 13 12 2.076521453147 109.59023787 63.81373168 H 16 9 7 2.263013471732 68.92695779 98.49070860 H 17 16 9 2.080478718920 107.35690865 112.01918853 H 17 16 9 2.069028727355 108.28120173 225.67652288 H 18 17 16 2.080164853085 110.74560046 277.39008325 H 18 17 16 2.076209172095 109.23135467 160.84183742 H 19 18 17 2.091641569371 107.81882497 53.72751189 H 20 19 18 2.085068329885 109.56262741 57.26880617 H 20 19 18 2.082887251251 108.27026538 302.39362415 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19144 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43522 la=0 lb=0: 6644 shell pairs la=1 lb=0: 7322 shell pairs la=1 lb=1: 2042 shell pairs la=2 lb=0: 1943 shell pairs la=2 lb=1: 1049 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.386002787598 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.685e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554537 Total number of batches ... 8691 Average number of points per batch ... 63 Average number of grid points per atom ... 10463 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57788 Total number of batches ... 484 Average number of points per batch ... 119 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124933 Total number of batches ... 1004 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243059 Total number of batches ... 1926 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7707601548690945 0.00e+00 4.38e-05 2.14e-03 6.97e-03 0.700 5.6 2 -780.7708865023682847 -1.26e-04 3.87e-05 1.62e-03 5.62e-03 0.700 2.1 ***Turning on AO-DIIS*** 3 -780.7709905631463698 -1.04e-04 3.37e-05 1.09e-03 4.35e-03 0.700 2.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -780.7710712979001073 -8.07e-05 8.86e-05 2.69e-03 3.19e-03 2.1 *** Restarting incremental Fock matrix formation *** 5 -780.7712949360234234 -2.24e-04 1.32e-05 5.36e-04 1.71e-04 5.5 6 -780.7712967342417869 -1.80e-06 9.44e-06 4.35e-04 4.25e-05 3.2 7 -780.7712968955734141 -1.61e-07 2.86e-06 1.79e-04 2.99e-05 3.1 8 -780.7712970146344560 -1.19e-07 7.10e-07 2.98e-05 4.83e-06 2.7 9 -780.7712970075249359 7.11e-09 2.85e-07 1.48e-05 2.38e-06 2.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.697 sec) Old exchange energy : -62.125005640 Eh New exchange energy : -62.124990112 Eh Exchange energy change after final integration : 0.000015527 Eh Total energy after final integration : -780.771281480 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77128148014708 Eh -21245.86669 eV Components: Nuclear Repulsion : 1735.38600278759850 Eh 47222.25387 eV Electronic Energy : -2516.15729979512344 Eh -68468.12098 eV One Electron Energy: -4479.81180173739722 Eh -121901.87650 eV Two Electron Energy: 1963.65450194227401 Eh 53433.75552 eV Virial components: Potential Energy : -1551.97800247093824 Eh -42231.46845 eV Kinetic Energy : 771.20672099079115 Eh 20985.60177 eV Virial Ratio : 2.01240207097400 DFT components: N(Alpha) : 75.999993858566 electrons N(Beta) : 75.999993858566 electrons N(Total) : 151.999987717132 electrons E(XC) : -58.014316001745 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.1095e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4832e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.8490e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 3.1882e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.3755e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.2855e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 37 sec Finished LeanSCF after 39.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 102.4 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1597, 0.0012, -0.0520) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.771281480147 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 16.9 sec) XC gradient ... done ( 5.2 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000372068 -0.000625620 0.000682058 2 C : -0.000168628 0.000386266 -0.000504468 3 C : 0.000118146 -0.000580931 0.000470493 4 C : 0.000155523 0.000452826 0.000135800 5 C : -0.000329082 0.000035235 -0.000452140 6 C : 0.000033594 0.000103473 0.000033740 7 C : -0.000119798 -0.000414005 0.000976147 8 C : -0.000485939 0.000061336 -0.000058228 9 C : -0.002096049 -0.001704496 -0.000211621 10 C : -0.000199836 -0.001173145 0.000618097 11 C : -0.000085539 0.000078709 -0.000195579 12 C : 0.000075904 -0.000271285 -0.000193864 13 C : -0.000215614 -0.000058239 -0.000562004 14 C : -0.000092218 0.000183506 0.000259022 15 C : -0.000231831 0.000195121 -0.000322326 16 C : 0.003617368 0.002206431 0.004066597 17 C : -0.000530189 -0.000870706 0.000246252 18 C : -0.000462502 -0.000107363 -0.000332976 19 C : 0.000037001 0.000062603 0.000137467 20 C : 0.000055064 -0.000222388 0.000262794 21 H : 0.000001381 -0.000008890 0.000097544 22 H : -0.000015006 0.000032691 -0.000027699 23 H : -0.000285650 0.000474129 -0.000593678 24 H : -0.000035142 0.000006222 -0.000007789 25 H : 0.000026514 0.000053195 0.000022844 26 H : 0.000001861 0.000000805 0.000003294 27 H : 0.000060069 0.000006097 -0.000065569 28 H : 0.000008602 0.000012620 0.000004642 29 H : -0.000025502 0.000008042 0.000044960 30 H : 0.000051453 -0.000056165 -0.000051595 31 H : 0.000182583 -0.000016231 -0.000057719 32 H : -0.000020963 0.000153729 0.000070857 33 H : 0.000023275 -0.000048990 0.000083917 34 H : 0.000113180 0.000047670 -0.000155967 35 H : 0.000111732 -0.000076519 -0.000009494 36 H : 0.000226449 0.000092837 0.000059541 37 H : -0.000019187 -0.000027147 0.000100384 38 H : -0.000009110 -0.000128247 -0.000113431 39 H : 0.000031902 -0.000004520 0.000063229 40 H : 0.000039245 -0.000012085 -0.000048939 41 H : 0.000026558 0.000043536 0.000042163 42 H : -0.000048440 -0.000075853 -0.000076120 43 H : 0.000116558 -0.000036640 -0.000016098 44 H : -0.000021258 0.000046920 0.000027861 45 H : -0.000034014 -0.000063438 0.000070185 46 H : -0.000790141 0.001755508 -0.004243042 47 H : 0.000646301 0.000025679 -0.000124489 48 H : 0.000140894 -0.000149328 -0.000095736 49 H : -0.000058078 0.000199242 0.000081305 50 H : 0.000073180 0.000037620 -0.000115244 51 H : 0.000007166 0.000054171 -0.000018233 52 H : 0.000043591 -0.000088321 -0.000011498 53 H : -0.000017451 0.000004336 0.000004355 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0002483583 0.0001009453 0.0004645477 Norm of the Cartesian gradient ... 0.0085602394 RMS gradient ... 0.0006788711 MAX gradient ... 0.0042430417 ------- TIMINGS ------- Total SCF gradient time .... 22.931 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.148 sec ( 0.6%) RI-J Coulomb gradient .... 0.693 sec ( 3.0%) COSX gradient .... 16.921 sec ( 73.8%) XC gradient .... 5.166 sec ( 22.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 108.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 53 Number of internal coordinates .... 304 Current Energy .... -780.771281480 Eh Current gradient norm .... 0.008560239 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002552724 -0.002333428 0.000844815 0.002191115 0.002735716 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00255272 and components: 1. 0.00026746 2. -0.00708408 3. 0.00198336 4. -0.00548099 5. -0.00061827 6. -0.00274127 7. 0.01604643 8. -0.03189421 9. -0.01686939 10. -0.00031495 11. 0.00224544 12. 0.00052802 13. -0.00397178 14. -0.00281291 15. 0.02276056 16. 0.02151252 17. 0.01235852 18. 0.00192490 19. 0.00010243 20. 0.00054897 21. 0.00049595 22. 0.00186499 23. -0.00219787 24. -0.00001143 25. 0.00077565 26. 0.00056408 27. 0.00054479 28. 0.00004071 29. -0.00050045 30. 0.00046669 31. 0.00022776 32. -0.00044920 33. -0.00091603 34. 0.00019120 35. 0.00062905 36. 0.00226913 37. 0.00421432 38. -0.00021366 39. -0.00009874 40. 0.00056926 41. 0.00007092 42. 0.00003140 43. 0.00017792 44. 0.00041788 45. 0.00065955 46. 0.00026275 47. 0.00009284 48. -0.09252853 49. 0.29716243 50. -0.00157732 51. -0.00029021 52. 0.00059129 53. 0.00004878 54. -0.00139744 55. 0.00037287 56. -0.00008979 57. -0.00051948 58. -0.00434847 59. 0.00487914 60. -0.01836930 61. 0.01902965 62. -0.00157329 63. 0.00373876 64. -0.00059620 65. 0.02078976 66. -0.01608879 67. 0.00208820 68. -0.00985763 69. 0.00646349 70. 0.00071742 71. -0.00333260 72. 0.00174384 73. -0.00555360 74. 0.00014187 75. -0.01048229 76. 0.00067015 77. -0.00210645 78. 0.00611938 79. 0.00272203 80. 0.00349694 81. 0.00105270 82. 0.00155279 83. 0.00134938 84. -0.00023488 85. -0.00375757 86. -0.00000347 87. 0.00851096 88. -0.00417781 89. 0.00946417 90. -0.03142969 91. 0.01503567 92. -0.00051910 93. 0.00856147 94. -0.01545490 95. 0.00348289 96. 0.00812378 97. -0.00213550 98. -0.00234145 99. 0.00723862 100. -0.09390841 101. -0.03484435 102. 0.08421778 103. 0.00641771 104. -0.01541564 105. 0.00564708 106. 0.01054023 107. -0.01149193 108. -0.00738271 109. 0.00114346 110. -0.00074432 111. -0.00481195 112. 0.00244973 113. 0.00112438 114. -0.00031613 115. -0.00017712 116. 0.00194677 117. -0.00192242 118. -0.00110982 119. 0.00306563 120. 0.00056258 121. 0.00208427 122. -0.00261285 123. -0.00216927 124. 0.00325874 125. -0.00972006 126. 0.01387506 127. -0.00486759 128. 0.00029909 129. -0.00234175 130. -0.00024520 131. 0.00346110 132. -0.00167038 133. 0.00046035 134. 0.00024072 135. 0.00062424 136. 0.00046759 137. 0.00424842 138. -0.00119980 139. -0.00031568 140. -0.00370838 141. 0.00743870 142. -0.00609364 143. -0.04813841 144. 0.16448712 145. -0.00864289 146. -0.01935611 147. -0.00097357 148. 0.00003854 149. -0.00938599 150. 0.00943739 151. -0.00075838 152. 0.00187758 153. 0.01028904 154. -0.00320431 155. 0.00194693 156. -0.00538304 157. -0.00292498 158. -0.00135105 159. 0.00184473 160. 0.00480658 161. 0.00552051 162. -0.00186006 163. -0.00520626 164. -0.00434245 165. -0.00112681 166. -0.00287403 167. -0.00151983 168. 0.00083641 169. -0.00193484 170. 0.00605798 171. -0.07057870 172. -0.00090845 173. -0.03251722 174. 0.00212687 175. -0.03555254 176. -0.33974443 177. -0.37150632 178. -0.32732637 179. -0.33792644 180. -0.37332432 181. 0.01164707 182. 0.01731993 183. 0.01438458 184. 0.02933545 185. 0.03227080 186. 0.00871172 187. -0.01343386 188. -0.00060329 189. -0.01807032 190. -0.01111682 191. -0.00292033 192. -0.00755680 193. 0.00126356 194. 0.00107577 195. 0.00452395 196. -0.00015042 197. 0.00433615 198. 0.00310997 199. 0.02762283 200. -0.00107020 201. -0.00294113 202. 0.00055771 203. 0.02949376 204. 0.03112167 205. 0.01427751 206. 0.01367123 207. 0.01471241 208. 0.02296730 209. 0.00602262 210. 0.02236102 211. 0.00060347 212. -0.01219801 213. -0.02258616 214. -0.04059956 215. -0.05340103 216. 0.01861686 217. 0.03257406 218. -0.09492216 219. -0.05511914 220. 0.03695145 221. -0.09054477 222. -0.05074175 223. 0.01082229 224. 0.00700273 225. 0.00594863 226. 0.01286702 227. 0.00904746 228. 0.00390389 229. 0.01430175 230. 0.01347251 231. 0.01143860 232. 0.01103863 233. 0.01390177 234. 0.01307253 235. 0.02207709 236. 0.02060582 237. 0.02371455 238. 0.02318812 239. 0.02171685 240. 0.02482558 241. -0.00409042 242. -0.00074297 243. -0.00022022 244. -0.00576366 245. -0.00241621 246. -0.00189346 247. -0.00131718 248. 0.00993205 249. 0.01280924 250. 0.00309760 251. 0.01434684 252. 0.01722403 253. 0.02802728 254. 0.02514808 255. -0.10797240 256. -0.11085160 257. -0.12057057 258. -0.10326969 259. 0.00959862 260. -0.03139998 261. 0.01542911 262. 0.03930570 263. 0.15217401 264. 0.11117541 265. -0.16092722 266. -0.10204188 267. 0.03513036 268. -0.16138130 269. -0.10249595 270. 0.03467629 271. -0.01897648 272. -0.02597340 273. -0.02408665 274. -0.01969039 275. -0.02668731 276. -0.02480056 277. 0.01793469 278. 0.02649390 279. 0.02497084 280. 0.00961495 281. 0.01817416 282. 0.01665110 283. -0.02108817 284. 0.01426562 285. 0.01179149 286. -0.01229402 287. 0.02305977 288. 0.02058564 289. -0.01264750 290. -0.01945380 291. -0.01437300 292. 0.00794796 293. 0.01093158 294. -0.01345906 295. 0.00401889 296. 0.00700251 297. -0.01684047 298. -0.01738813 299. -0.01511497 300. -0.02192127 301. 0.01118973 302. -0.01868387 303. 0.04040048 304. 0.07968856 Lambda that maximizes along the TS mode: 0.00069386 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00022485 step = -0.05210858 In cycle 2: lambdaN = -0.00039091 step = 0.00016606 In cycle 3: lambdaN = -0.00039776 step = 0.00000685 In cycle 4: lambdaN = -0.00039777 step = 0.00000001 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0522 fct2 99990.0523 fct3 0.0000 lambda1 -0.0523 lambda2 -99990.0523 Using lambda anyway Hessian diagonal increased by 0.0025 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00001930 and components: 1. 0.00026746 2. -0.00708408 3. 0.00198336 4. -0.00548099 5. -0.00061827 6. -0.00274127 7. 0.01604643 8. -0.03189421 9. -0.01686939 10. -0.00031495 11. 0.00224544 12. 0.00052802 13. -0.00397178 14. -0.00281291 15. 0.02276056 16. 0.02151252 17. 0.01235852 18. 0.00192490 19. 0.00010243 20. 0.00054897 21. 0.00049595 22. 0.00186499 23. -0.00219787 24. -0.00001143 25. 0.00077565 26. 0.00056408 27. 0.00054479 28. 0.00004071 29. -0.00050045 30. 0.00046669 31. 0.00022776 32. -0.00044920 33. -0.00091603 34. 0.00019120 35. 0.00062905 36. 0.00226913 37. 0.00421432 38. -0.00021366 39. -0.00009874 40. 0.00056926 41. 0.00007092 42. 0.00003140 43. 0.00017792 44. 0.00041788 45. 0.00065955 46. 0.00026275 47. 0.00009284 48. -0.09252853 49. 0.29716243 50. -0.00157732 51. -0.00029021 52. 0.00059129 53. 0.00004878 54. -0.00139744 55. 0.00037287 56. -0.00008979 57. -0.00051948 58. -0.00434847 59. 0.00487914 60. -0.01836930 61. 0.01902965 62. -0.00157329 63. 0.00373876 64. -0.00059620 65. 0.02078976 66. -0.01608879 67. 0.00208820 68. -0.00985763 69. 0.00646349 70. 0.00071742 71. -0.00333260 72. 0.00174384 73. -0.00555360 74. 0.00014187 75. -0.01048229 76. 0.00067015 77. -0.00210645 78. 0.00611938 79. 0.00272203 80. 0.00349694 81. 0.00105270 82. 0.00155279 83. 0.00134938 84. -0.00023488 85. -0.00375757 86. -0.00000347 87. 0.00851096 88. -0.00417781 89. 0.00946417 90. -0.03142969 91. 0.01503567 92. -0.00051910 93. 0.00856147 94. -0.01545490 95. 0.00348289 96. 0.00812378 97. -0.00213550 98. -0.00234145 99. 0.00723862 100. -0.09390841 101. -0.03484435 102. 0.08421778 103. 0.00641771 104. -0.01541564 105. 0.00564708 106. 0.01054023 107. -0.01149193 108. -0.00738271 109. 0.00114346 110. -0.00074432 111. -0.00481195 112. 0.00244973 113. 0.00112438 114. -0.00031613 115. -0.00017712 116. 0.00194677 117. -0.00192242 118. -0.00110982 119. 0.00306563 120. 0.00056258 121. 0.00208427 122. -0.00261285 123. -0.00216927 124. 0.00325874 125. -0.00972006 126. 0.01387506 127. -0.00486759 128. 0.00029909 129. -0.00234175 130. -0.00024520 131. 0.00346110 132. -0.00167038 133. 0.00046035 134. 0.00024072 135. 0.00062424 136. 0.00046759 137. 0.00424842 138. -0.00119980 139. -0.00031568 140. -0.00370838 141. 0.00743870 142. -0.00609364 143. -0.04813841 144. 0.16448712 145. -0.00864289 146. -0.01935611 147. -0.00097357 148. 0.00003854 149. -0.00938599 150. 0.00943739 151. -0.00075838 152. 0.00187758 153. 0.01028904 154. -0.00320431 155. 0.00194693 156. -0.00538304 157. -0.00292498 158. -0.00135105 159. 0.00184473 160. 0.00480658 161. 0.00552051 162. -0.00186006 163. -0.00520626 164. -0.00434245 165. -0.00112681 166. -0.00287403 167. -0.00151983 168. 0.00083641 169. -0.00193484 170. 0.00605798 171. -0.07057870 172. -0.00090845 173. -0.03251722 174. 0.00212687 175. -0.03555254 176. -0.33974443 177. -0.37150632 178. -0.32732637 179. -0.33792644 180. -0.37332432 181. 0.01164707 182. 0.01731993 183. 0.01438458 184. 0.02933545 185. 0.03227080 186. 0.00871172 187. -0.01343386 188. -0.00060329 189. -0.01807032 190. -0.01111682 191. -0.00292033 192. -0.00755680 193. 0.00126356 194. 0.00107577 195. 0.00452395 196. -0.00015042 197. 0.00433615 198. 0.00310997 199. 0.02762283 200. -0.00107020 201. -0.00294113 202. 0.00055771 203. 0.02949376 204. 0.03112167 205. 0.01427751 206. 0.01367123 207. 0.01471241 208. 0.02296730 209. 0.00602262 210. 0.02236102 211. 0.00060347 212. -0.01219801 213. -0.02258616 214. -0.04059956 215. -0.05340103 216. 0.01861686 217. 0.03257406 218. -0.09492216 219. -0.05511914 220. 0.03695145 221. -0.09054477 222. -0.05074175 223. 0.01082229 224. 0.00700273 225. 0.00594863 226. 0.01286702 227. 0.00904746 228. 0.00390389 229. 0.01430175 230. 0.01347251 231. 0.01143860 232. 0.01103863 233. 0.01390177 234. 0.01307253 235. 0.02207709 236. 0.02060582 237. 0.02371455 238. 0.02318812 239. 0.02171685 240. 0.02482558 241. -0.00409042 242. -0.00074297 243. -0.00022022 244. -0.00576366 245. -0.00241621 246. -0.00189346 247. -0.00131718 248. 0.00993205 249. 0.01280924 250. 0.00309760 251. 0.01434684 252. 0.01722403 253. 0.02802728 254. 0.02514808 255. -0.10797240 256. -0.11085160 257. -0.12057057 258. -0.10326969 259. 0.00959862 260. -0.03139998 261. 0.01542911 262. 0.03930570 263. 0.15217401 264. 0.11117541 265. -0.16092722 266. -0.10204188 267. 0.03513036 268. -0.16138130 269. -0.10249595 270. 0.03467629 271. -0.01897648 272. -0.02597340 273. -0.02408665 274. -0.01969039 275. -0.02668731 276. -0.02480056 277. 0.01793469 278. 0.02649390 279. 0.02497084 280. 0.00961495 281. 0.01817416 282. 0.01665110 283. -0.02108817 284. 0.01426562 285. 0.01179149 286. -0.01229402 287. 0.02305977 288. 0.02058564 289. -0.01264750 290. -0.01945380 291. -0.01437300 292. 0.00794796 293. 0.01093158 294. -0.01345906 295. 0.00401889 296. 0.00700251 297. -0.01684047 298. -0.01738813 299. -0.01511497 300. -0.02192127 301. 0.01118973 302. -0.01868387 303. 0.04040048 304. 0.07968856 Lambda that maximizes along the TS mode: 0.00149127 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00020992 step = 0.00020992 In cycle 2: lambdaN = -0.00058720 step = 0.00037728 In cycle 3: lambdaN = -0.00097573 step = 0.00038852 In cycle 4: lambdaN = -0.00108722 step = 0.00011150 In cycle 5: lambdaN = -0.00109128 step = 0.00000406 In cycle 6: lambdaN = -0.00109129 step = 0.00000000 Lambda that minimizes along all other modes: -0.00109129 Calculated stepsize too large ( 1.1605 > 0.1000). Scaled with 0.0862. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0057353933 Transforming coordinates: Iter 0: RMS(Cart)= 0.0217477951 RMS(Int)= 0.0057000897 done Storing new coordinates .... done The predicted energy change is .... 0.053105927 Previously predicted energy change .... 0.031744154 Actually observed energy change .... -0.000086310 Ratio of predicted to observed change .... 0.002718922 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000863099 0.0000050000 NO RMS gradient 0.0002950692 0.0001000000 NO MAX gradient 0.0026412870 0.0003000000 NO RMS step 0.0057353933 0.0020000000 NO MAX step 0.0258498165 0.0040000000 NO ........................................................ Max(Bonds) 0.0137 Max(Angles) 1.44 Max(Dihed) 1.48 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3313 -0.000007 -0.0000 1.3313 2. B(C 2,C 1) 1.5213 0.000085 0.0001 1.5214 3. B(C 3,C 2) 1.5388 -0.000016 -0.0001 1.5388 4. B(C 4,C 2) 1.5402 0.000040 0.0001 1.5403 5. B(C 5,C 4) 1.5298 0.000067 0.0000 1.5298 6. B(C 6,C 5) 1.5417 0.000139 0.0002 1.5419 7. B(C 7,C 6) 1.5611 0.000071 -0.0015 1.5596 8. B(C 8,C 6) 1.5075 -0.000563 0.0028 1.5103 9. B(C 9,C 8) 1.4961 -0.000757 0.0015 1.4976 10. B(C 10,C 9) 1.5203 -0.000210 0.0000 1.5203 11. B(C 11,C 10) 1.5171 0.000037 -0.0002 1.5170 12. B(C 12,C 11) 1.5386 -0.000497 -0.0000 1.5385 13. B(C 13,C 12) 1.5396 -0.000124 0.0003 1.5399 14. B(C 14,C 12) 1.5344 -0.000209 0.0004 1.5348 15. B(C 15,C 8) 1.4268 -0.001878 -0.0016 1.4252 16. B(C 15,C 12) 1.5543 0.000158 -0.0017 1.5526 17. B(C 16,C 15) 1.5332 0.000867 -0.0013 1.5319 18. B(C 17,C 16) 1.5241 -0.000435 -0.0000 1.5240 19. B(C 18,C 17) 1.5215 -0.000048 -0.0001 1.5214 20. B(C 18,C 6) 1.5495 -0.000058 -0.0000 1.5495 21. B(C 19,C 18) 1.5279 -0.000071 -0.0000 1.5278 22. B(C 19,C 2) 1.5394 -0.000118 -0.0000 1.5394 23. B(H 20,C 0) 1.0936 0.000052 0.0000 1.0937 24. B(H 21,C 0) 1.0910 -0.000002 0.0000 1.0910 25. B(H 22,C 1) 1.0964 0.000022 -0.0000 1.0964 26. B(H 23,C 3) 1.0996 -0.000011 -0.0000 1.0996 27. B(H 24,C 3) 1.1007 -0.000001 -0.0000 1.1007 28. B(H 25,C 3) 1.0990 0.000001 -0.0000 1.0990 29. B(H 26,C 4) 1.0998 0.000016 0.0000 1.0998 30. B(H 27,C 4) 1.1018 -0.000001 -0.0000 1.1018 31. B(H 28,C 5) 1.0995 0.000010 -0.0000 1.0995 32. B(H 29,C 5) 1.1032 -0.000029 0.0001 1.1033 33. B(H 30,C 7) 1.0985 -0.000001 0.0001 1.0986 34. B(H 31,C 7) 1.0991 -0.000044 -0.0000 1.0991 35. B(H 32,C 7) 1.0974 -0.000021 -0.0000 1.0974 36. B(H 33,C 9) 1.1067 0.000147 -0.0002 1.1065 37. B(H 34,C 9) 1.0990 0.000072 -0.0004 1.0986 38. B(H 35,C 10) 1.1035 0.000026 -0.0000 1.1035 39. B(H 36,C 10) 1.0972 0.000005 0.0000 1.0973 40. B(H 37,C 11) 1.1033 0.000030 -0.0000 1.1033 41. B(H 38,C 11) 1.0992 0.000001 -0.0000 1.0992 42. B(H 39,C 13) 1.0971 0.000010 0.0000 1.0972 43. B(H 40,C 13) 1.1011 -0.000005 -0.0000 1.1011 44. B(H 41,C 13) 1.0991 0.000000 -0.0000 1.0991 45. B(H 42,C 14) 1.0994 0.000052 -0.0001 1.0994 46. B(H 43,C 14) 1.1010 0.000023 -0.0000 1.1009 47. B(H 44,C 14) 1.0988 0.000033 -0.0000 1.0988 48. B(H 45,C 15) 1.1975 -0.002593 0.0089 1.2064 49. B(H 45,C 8) 1.4970 -0.002641 -0.0137 1.4834 0.30 50. B(H 46,C 16) 1.1009 -0.000111 0.0001 1.1011 51. B(H 47,C 16) 1.0949 -0.000024 0.0001 1.0950 52. B(H 48,C 17) 1.1008 -0.000000 -0.0001 1.1007 53. B(H 49,C 17) 1.0987 -0.000013 -0.0000 1.0987 54. B(H 50,C 18) 1.1068 -0.000034 0.0001 1.1070 55. B(H 51,C 19) 1.1034 -0.000011 -0.0000 1.1033 56. B(H 52,C 19) 1.1022 -0.000007 0.0000 1.1022 57. A(H 20,C 0,H 21) 116.68 0.000021 0.00 116.68 58. A(C 1,C 0,H 21) 121.05 0.000033 0.01 121.06 59. A(C 1,C 0,H 20) 122.27 -0.000054 -0.01 122.26 60. A(C 2,C 1,H 22) 115.87 0.000142 0.04 115.90 61. A(C 0,C 1,C 2) 125.46 -0.000199 -0.04 125.43 62. A(C 0,C 1,H 22) 118.64 0.000058 0.00 118.64 63. A(C 4,C 2,C 19) 108.41 0.000032 -0.01 108.40 64. A(C 3,C 2,C 4) 110.69 -0.000009 -0.00 110.69 65. A(C 1,C 2,C 4) 110.57 -0.000087 -0.04 110.53 66. A(C 1,C 2,C 3) 108.25 0.000078 0.03 108.28 67. A(C 3,C 2,C 19) 110.70 -0.000034 -0.01 110.69 68. A(C 1,C 2,C 19) 108.19 0.000018 0.02 108.22 69. A(H 24,C 3,H 25) 107.95 -0.000003 -0.02 107.94 70. A(H 23,C 3,H 25) 107.57 -0.000006 0.00 107.57 71. A(H 23,C 3,H 24) 107.78 0.000010 0.01 107.79 72. A(C 2,C 3,H 23) 110.39 -0.000026 0.00 110.39 73. A(C 2,C 3,H 25) 109.98 0.000004 0.01 109.99 74. A(C 2,C 3,H 24) 112.97 0.000020 -0.01 112.97 75. A(C 5,C 4,H 26) 108.42 0.000053 0.02 108.44 76. A(C 2,C 4,H 27) 108.90 0.000029 -0.00 108.90 77. A(C 2,C 4,C 5) 113.60 -0.000062 0.01 113.61 78. A(C 2,C 4,H 26) 109.89 -0.000009 -0.02 109.87 79. A(C 5,C 4,H 27) 109.75 0.000014 -0.01 109.74 80. A(H 26,C 4,H 27) 106.01 -0.000022 -0.01 106.00 81. A(C 6,C 5,H 28) 110.31 -0.000010 -0.01 110.30 82. A(C 4,C 5,C 6) 112.07 0.000038 0.01 112.08 83. A(C 4,C 5,H 28) 108.45 -0.000007 -0.03 108.43 84. A(C 4,C 5,H 29) 109.83 -0.000032 0.00 109.83 85. A(C 6,C 5,H 29) 109.05 -0.000007 0.03 109.08 86. A(H 28,C 5,H 29) 106.99 0.000017 -0.00 106.99 87. A(C 5,C 6,C 18) 109.05 -0.000103 -0.09 108.96 88. A(C 7,C 6,C 18) 112.10 0.000052 0.04 112.14 89. A(C 8,C 6,C 18) 111.32 0.000142 -0.11 111.21 90. A(C 7,C 6,C 8) 100.60 -0.000296 0.34 100.94 91. A(C 5,C 6,C 8) 113.84 0.000148 -0.16 113.68 92. A(C 5,C 6,C 7) 109.76 0.000054 0.01 109.77 93. A(H 30,C 7,H 32) 107.83 0.000044 -0.08 107.76 94. A(C 6,C 7,H 32) 109.23 -0.000160 0.14 109.38 95. A(H 30,C 7,H 31) 108.37 -0.000015 -0.03 108.34 96. A(C 6,C 7,H 31) 113.07 0.000049 -0.08 112.98 97. A(C 6,C 7,H 30) 110.57 0.000046 0.02 110.59 98. A(H 31,C 7,H 32) 107.59 0.000037 0.03 107.62 99. A(C 6,C 8,C 15) 121.38 0.000123 -0.08 121.31 100. A(C 15,C 8,H 45) 48.28 -0.000282 0.87 49.15 101. A(C 9,C 8,H 45) 102.16 -0.000087 0.38 102.54 102. A(C 6,C 8,H 45) 116.14 0.000092 -0.76 115.38 103. A(C 6,C 8,C 9) 118.62 -0.000053 -0.05 118.56 104. A(C 9,C 8,C 15) 119.96 -0.000083 0.15 120.11 105. A(C 8,C 9,C 10) 114.47 0.000264 -0.05 114.42 106. A(C 10,C 9,H 34) 111.88 0.000074 -0.10 111.78 107. A(H 33,C 9,H 34) 105.09 -0.000016 0.11 105.20 108. A(C 8,C 9,H 34) 108.38 -0.000149 0.08 108.46 109. A(C 10,C 9,H 33) 111.14 -0.000009 -0.02 111.12 110. A(C 8,C 9,H 33) 105.28 -0.000205 -0.01 105.27 111. A(C 9,C 10,C 11) 109.26 -0.000221 0.05 109.31 112. A(C 11,C 10,H 36) 111.40 0.000090 -0.03 111.37 113. A(H 35,C 10,H 36) 106.21 -0.000091 -0.01 106.21 114. A(C 9,C 10,H 36) 109.44 0.000133 -0.00 109.43 115. A(C 11,C 10,H 35) 110.85 0.000213 -0.00 110.85 116. A(C 9,C 10,H 35) 109.62 -0.000120 -0.01 109.61 117. A(C 10,C 11,C 12) 112.72 -0.000252 0.02 112.74 118. A(H 37,C 11,H 38) 106.56 0.000044 0.01 106.56 119. A(C 12,C 11,H 38) 108.45 0.000056 -0.03 108.42 120. A(C 10,C 11,H 38) 111.37 0.000034 -0.01 111.36 121. A(C 12,C 11,H 37) 109.03 -0.000056 -0.01 109.02 122. A(C 10,C 11,H 37) 108.52 0.000189 0.03 108.54 123. A(C 11,C 12,C 14) 110.76 0.000050 0.01 110.77 124. A(C 11,C 12,C 13) 107.26 0.000017 -0.02 107.24 125. A(C 14,C 12,C 15) 109.42 0.000102 0.09 109.51 126. A(C 13,C 12,C 15) 108.78 0.000052 -0.11 108.67 127. A(C 11,C 12,C 15) 111.24 -0.000139 0.04 111.28 128. A(C 13,C 12,C 14) 109.32 -0.000084 -0.02 109.30 129. A(H 39,C 13,H 41) 107.13 -0.000101 0.02 107.15 130. A(H 40,C 13,H 41) 107.60 0.000011 0.00 107.60 131. A(C 12,C 13,H 41) 108.22 0.000174 -0.03 108.19 132. A(H 39,C 13,H 40) 108.97 0.000021 0.02 108.99 133. A(C 12,C 13,H 40) 111.74 -0.000106 0.00 111.74 134. A(C 12,C 13,H 39) 112.95 0.000002 -0.01 112.93 135. A(H 43,C 14,H 44) 107.78 -0.000019 -0.01 107.77 136. A(H 42,C 14,H 44) 107.49 -0.000041 -0.01 107.48 137. A(C 12,C 14,H 44) 109.59 0.000162 -0.05 109.54 138. A(H 42,C 14,H 43) 108.30 0.000027 0.01 108.31 139. A(C 12,C 14,H 43) 111.86 -0.000010 0.02 111.87 140. A(C 12,C 14,H 42) 111.65 -0.000120 0.04 111.69 141. A(C 16,C 15,H 45) 105.48 0.000191 -0.07 105.41 142. A(C 12,C 15,C 16) 115.90 -0.000537 0.06 115.96 143. A(C 12,C 15,H 45) 108.01 0.000266 0.32 108.32 144. A(C 8,C 15,H 45) 68.93 -0.000102 -1.44 67.48 145. A(C 8,C 15,C 16) 120.99 0.000195 0.07 121.07 146. A(C 8,C 15,C 12) 121.60 0.000298 0.18 121.78 147. A(H 46,C 16,H 47) 105.67 0.000141 -0.02 105.65 148. A(C 15,C 16,C 17) 115.11 -0.000200 0.05 115.16 149. A(C 17,C 16,H 47) 110.43 -0.000220 0.07 110.49 150. A(C 15,C 16,H 47) 108.28 0.000174 -0.11 108.17 151. A(C 17,C 16,H 46) 109.54 -0.000193 0.05 109.58 152. A(C 15,C 16,H 46) 107.36 0.000344 -0.04 107.31 153. A(C 16,C 17,C 18) 110.82 -0.000276 -0.04 110.78 154. A(C 18,C 17,H 49) 110.06 0.000019 0.03 110.08 155. A(C 16,C 17,H 49) 109.23 0.000143 -0.02 109.21 156. A(C 18,C 17,H 48) 109.74 0.000131 0.02 109.76 157. A(H 48,C 17,H 49) 106.14 -0.000028 0.02 106.16 158. A(C 16,C 17,H 48) 110.75 0.000024 -0.00 110.74 159. A(C 6,C 18,C 17) 110.77 -0.000043 -0.01 110.76 160. A(C 19,C 18,H 50) 107.45 0.000018 -0.03 107.42 161. A(C 17,C 18,H 50) 107.82 0.000060 -0.03 107.79 162. A(C 6,C 18,H 50) 106.07 -0.000055 0.02 106.09 163. A(C 17,C 18,C 19) 112.26 -0.000098 0.02 112.28 164. A(C 6,C 18,C 19) 112.13 0.000121 0.02 112.15 165. A(H 51,C 19,H 52) 105.75 -0.000002 0.01 105.76 166. A(C 18,C 19,H 52) 108.27 -0.000029 0.02 108.29 167. A(C 2,C 19,H 52) 109.25 0.000013 0.00 109.25 168. A(C 18,C 19,H 51) 109.56 0.000020 -0.01 109.55 169. A(C 2,C 19,H 51) 109.20 0.000004 0.01 109.21 170. A(C 2,C 19,C 18) 114.45 -0.000007 -0.04 114.41 171. A(C 8,H 45,C 15) 62.79 0.000384 0.58 63.37 172. D(H 22,C 1,C 0,H 20) -179.42 0.000043 -0.01 -179.44 173. D(C 2,C 1,C 0,H 21) 178.27 0.000062 0.08 178.34 174. D(H 22,C 1,C 0,H 21) 0.37 0.000014 -0.01 0.36 175. D(C 2,C 1,C 0,H 20) -1.53 0.000092 0.08 -1.45 176. D(C 3,C 2,C 1,C 0) -77.22 0.000746 0.71 -76.51 0.34 177. D(C 4,C 2,C 1,H 22) -137.87 0.000777 0.79 -137.07 0.37 178. D(C 19,C 2,C 1,C 0) 162.77 0.000731 0.69 163.45 0.33 179. D(C 4,C 2,C 1,C 0) 44.19 0.000731 0.71 44.89 0.34 180. D(C 3,C 2,C 1,H 22) 100.73 0.000791 0.80 101.52 0.37 181. D(H 24,C 3,C 2,C 19) -59.30 -0.000022 -0.05 -59.34 182. D(H 24,C 3,C 2,C 4) 60.94 -0.000010 -0.07 60.88 183. D(H 23,C 3,C 2,C 4) -178.29 -0.000001 -0.06 -178.35 184. D(H 23,C 3,C 2,C 1) -56.96 -0.000063 -0.08 -57.04 185. D(H 24,C 3,C 2,C 1) -177.72 -0.000072 -0.09 -177.82 186. D(H 23,C 3,C 2,C 19) 61.47 -0.000013 -0.04 61.43 187. D(H 26,C 4,C 2,C 19) 174.71 0.000031 -0.01 174.70 188. D(C 5,C 4,C 2,C 1) 171.51 0.000004 -0.04 171.47 189. D(H 26,C 4,C 2,C 3) 53.11 0.000058 0.01 53.11 190. D(H 26,C 4,C 2,C 1) -66.84 0.000022 -0.01 -66.85 191. D(C 5,C 4,C 2,C 19) 53.06 0.000013 -0.04 53.02 192. D(C 5,C 4,C 2,C 3) -68.54 0.000039 -0.02 -68.56 193. D(H 28,C 5,C 4,H 27) -56.79 -0.000008 0.02 -56.76 194. D(H 28,C 5,C 4,H 26) 58.58 0.000002 0.02 58.60 195. D(C 6,C 5,C 4,H 27) 65.23 -0.000001 -0.01 65.23 196. D(H 28,C 5,C 4,C 2) -178.95 -0.000013 0.02 -178.93 197. D(C 6,C 5,C 4,H 26) -179.40 0.000009 -0.01 -179.41 198. D(C 6,C 5,C 4,C 2) -56.94 -0.000006 -0.01 -56.94 199. D(C 8,C 6,C 5,C 4) 179.98 0.000170 -0.28 179.70 200. D(C 7,C 6,C 5,H 29) 170.03 -0.000057 0.01 170.04 201. D(C 7,C 6,C 5,C 4) -68.15 -0.000077 0.05 -68.11 202. D(C 7,C 6,C 5,H 28) 52.80 -0.000067 0.01 52.81 203. D(C 8,C 6,C 5,H 29) 58.16 0.000190 -0.32 57.84 204. D(C 8,C 6,C 5,H 28) -59.07 0.000179 -0.32 -59.39 205. D(H 31,C 7,C 6,C 8) -43.39 0.000097 -0.30 -43.69 206. D(H 31,C 7,C 6,C 5) -163.67 0.000060 -0.30 -163.97 207. D(H 30,C 7,C 6,C 18) -163.30 0.000167 -0.31 -163.61 208. D(H 30,C 7,C 6,C 8) 78.32 0.000146 -0.39 77.93 209. D(H 31,C 7,C 6,C 18) 74.99 0.000118 -0.22 74.76 210. D(H 30,C 7,C 6,C 5) -41.95 0.000109 -0.39 -42.34 211. D(C 15,C 8,C 6,C 7) 94.94 0.000266 -0.15 94.79 212. D(C 15,C 8,C 6,C 5) -147.76 0.000219 -0.00 -147.76 213. D(C 9,C 8,C 6,C 18) 153.66 -0.000057 0.15 153.82 214. D(C 9,C 8,C 6,C 7) -87.39 -0.000099 0.34 -87.05 215. D(C 9,C 8,C 6,C 5) 29.91 -0.000146 0.49 30.40 216. D(C 15,C 8,C 6,C 18) -24.01 0.000308 -0.33 -24.34 217. D(H 33,C 9,C 8,H 45) -164.11 0.000061 -0.22 -164.33 218. D(H 33,C 9,C 8,C 15) -115.52 -0.000302 0.99 -114.54 219. D(H 33,C 9,C 8,C 6) 66.77 0.000052 0.52 67.29 220. D(C 10,C 9,C 8,H 45) -41.77 0.000065 -0.28 -42.04 221. D(C 10,C 9,C 8,C 15) 6.82 -0.000298 0.93 7.75 222. D(C 10,C 9,C 8,C 6) -170.89 0.000057 0.46 -170.43 223. D(H 35,C 10,C 9,H 33) -166.48 0.000033 -0.12 -166.60 224. D(H 35,C 10,C 9,C 8) 74.43 0.000122 -0.07 74.36 225. D(C 11,C 10,C 9,H 34) -171.01 0.000007 -0.08 -171.10 226. D(C 11,C 10,C 9,H 33) 71.86 -0.000015 -0.14 71.71 227. D(C 11,C 10,C 9,C 8) -47.24 0.000074 -0.09 -47.32 228. D(H 35,C 10,C 9,H 34) -49.35 0.000054 -0.06 -49.41 229. D(H 37,C 11,C 10,H 35) -177.55 0.000143 -0.16 -177.71 230. D(H 37,C 11,C 10,C 9) -56.64 -0.000015 -0.14 -56.78 231. D(H 37,C 11,C 10,H 36) 64.40 0.000061 -0.13 64.27 232. D(C 12,C 11,C 10,H 36) -174.74 -0.000041 -0.11 -174.85 233. D(C 12,C 11,C 10,H 35) -56.69 0.000040 -0.14 -56.83 234. D(C 12,C 11,C 10,C 9) 64.23 -0.000118 -0.12 64.10 235. D(C 14,C 12,C 11,H 38) -40.24 0.000097 -0.27 -40.51 236. D(C 14,C 12,C 11,H 37) -155.89 0.000045 -0.26 -156.14 237. D(C 14,C 12,C 11,C 10) 83.54 0.000009 -0.29 83.25 238. D(C 13,C 12,C 11,H 38) 78.98 0.000034 -0.30 78.68 239. D(C 13,C 12,C 11,H 37) -36.66 -0.000018 -0.28 -36.95 240. D(C 13,C 12,C 11,C 10) -157.24 -0.000054 -0.32 -157.56 241. D(H 40,C 13,C 12,C 15) -48.26 0.000058 0.05 -48.22 242. D(H 40,C 13,C 12,C 14) -167.69 -0.000047 0.02 -167.68 243. D(H 40,C 13,C 12,C 11) 72.16 -0.000069 0.02 72.18 244. D(H 39,C 13,C 12,C 15) 75.02 0.000006 0.06 75.08 245. D(H 39,C 13,C 12,C 14) -44.41 -0.000099 0.03 -44.38 246. D(H 39,C 13,C 12,C 11) -164.56 -0.000121 0.04 -164.52 247. D(H 43,C 14,C 12,C 15) 67.33 -0.000027 -0.05 67.28 248. D(H 43,C 14,C 12,C 13) -173.63 0.000047 -0.14 -173.77 249. D(H 43,C 14,C 12,C 11) -55.66 0.000045 -0.17 -55.82 250. D(H 42,C 14,C 12,C 15) -54.22 0.000031 -0.10 -54.32 251. D(H 42,C 14,C 12,C 13) 64.82 0.000105 -0.19 64.62 252. D(H 42,C 14,C 12,C 11) -177.21 0.000103 -0.22 -177.43 253. D(C 16,C 15,C 12,C 14) 67.96 -0.000038 -0.16 67.80 254. D(C 16,C 15,C 12,C 13) -51.41 -0.000027 -0.13 -51.53 255. D(C 8,C 15,C 12,C 14) -125.94 -0.000216 1.17 -124.77 256. D(C 8,C 15,C 12,C 13) 114.69 -0.000204 1.20 115.89 257. D(C 8,C 15,C 12,C 11) -3.24 -0.000175 1.27 -1.97 258. D(C 16,C 15,C 8,H 45) -95.87 -0.000110 0.92 -94.95 259. D(C 16,C 15,C 8,C 9) -175.02 0.000153 -0.19 -175.21 260. D(C 16,C 15,C 8,C 6) 2.62 -0.000216 0.30 2.92 261. D(C 16,C 15,C 12,C 11) -169.34 0.000003 -0.06 -169.40 262. D(C 12,C 15,C 8,H 45) 98.74 0.000176 -0.48 98.26 263. D(C 12,C 15,C 8,C 9) 19.59 0.000439 -1.48 18.10 264. D(C 12,C 15,C 8,C 6) -162.77 0.000070 -1.10 -163.87 265. D(H 46,C 16,C 15,H 45) 37.61 -0.000262 1.48 39.10 266. D(H 46,C 16,C 15,C 12) -81.79 -0.000414 1.29 -80.50 267. D(H 46,C 16,C 15,C 8) 112.02 -0.000254 -0.05 111.97 268. D(C 17,C 16,C 15,H 45) -84.62 -0.000138 1.48 -83.14 269. D(C 17,C 16,C 15,C 12) 155.97 -0.000290 1.24 157.21 270. D(C 17,C 16,C 15,C 8) -10.22 -0.000130 -0.11 -10.32 271. D(H 48,C 17,C 16,H 47) 40.36 0.000113 -0.08 40.28 272. D(H 48,C 17,C 16,H 46) 156.33 0.000043 -0.04 156.30 273. D(H 48,C 17,C 16,C 15) -82.61 0.000206 -0.03 -82.64 274. D(C 18,C 17,C 16,H 47) 162.39 0.000107 -0.09 162.31 275. D(C 18,C 17,C 16,H 46) -81.63 0.000037 -0.04 -81.67 276. D(C 18,C 17,C 16,C 15) 39.42 0.000200 -0.03 39.39 277. D(C 19,C 18,C 17,H 49) 50.95 -0.000095 -0.03 50.92 278. D(C 19,C 18,C 17,H 48) -65.50 -0.000149 -0.09 -65.59 279. D(C 19,C 18,C 17,C 16) 171.88 -0.000084 -0.07 171.81 280. D(C 6,C 18,C 17,H 49) 177.15 -0.000043 0.00 177.15 281. D(C 6,C 18,C 17,H 48) 60.70 -0.000097 -0.05 60.65 282. D(C 6,C 18,C 17,C 16) -61.92 -0.000032 -0.04 -61.96 283. D(C 19,C 18,C 6,C 8) 179.74 -0.000172 0.24 179.98 284. D(C 19,C 18,C 6,C 7) 67.92 0.000076 -0.13 67.79 285. D(C 19,C 18,C 6,C 5) -53.83 0.000045 -0.12 -53.95 286. D(C 17,C 18,C 6,C 8) 53.47 -0.000102 0.21 53.68 287. D(C 17,C 18,C 6,C 7) -58.35 0.000146 -0.17 -58.51 288. D(C 17,C 18,C 6,C 5) 179.90 0.000114 -0.15 179.75 289. D(C 2,C 19,C 18,H 50) -61.34 0.000006 0.09 -61.24 290. D(C 2,C 19,C 18,C 17) -179.71 -0.000022 0.13 -179.58 291. D(C 2,C 19,C 18,C 6) 54.83 0.000017 0.12 54.94 292. D(H 51,C 19,C 2,C 4) 70.91 0.000027 -0.03 70.88 293. D(H 51,C 19,C 2,C 3) -167.50 0.000015 -0.04 -167.54 294. D(H 51,C 19,C 2,C 1) -49.04 0.000102 0.01 -49.03 295. D(C 18,C 19,C 2,C 4) -52.31 0.000002 0.00 -52.30 296. D(C 18,C 19,C 2,C 3) 69.29 -0.000009 -0.01 69.28 297. D(H 51,C 19,C 18,C 6) -68.19 0.000000 0.13 -68.06 298. D(C 18,C 19,C 2,C 1) -172.25 0.000077 0.04 -172.21 299. D(H 51,C 19,C 18,H 50) 175.64 -0.000010 0.11 175.75 300. D(H 51,C 19,C 18,C 17) 57.27 -0.000038 0.15 57.42 301. D(C 8,H 45,C 15,C 16) 117.77 0.000144 -0.08 117.69 302. D(C 8,H 45,C 15,C 12) -117.72 -0.000236 0.13 -117.59 303. D(C 15,H 45,C 8,C 9) 119.49 0.000038 -0.39 119.10 304. D(C 15,H 45,C 8,C 6) -109.85 -0.000040 -0.69 -110.54 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 7.024 %) Internal coordinates : 0.000 s ( 0.154 %) B/P matrices and projection : 0.012 s (37.080 %) Hessian update/contruction : 0.002 s ( 5.278 %) Making the step : 0.012 s (38.332 %) Converting the step to Cartesian: 0.001 s ( 2.708 %) Storing new data : 0.000 s ( 0.148 %) Checking convergence : 0.000 s ( 0.161 %) Final printing : 0.003 s ( 9.105 %) Total time : 0.032 s Time for energy+gradient : 71.142 s Time for complete geometry iter : 71.375 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 25 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.648184 -0.207749 -1.310645 C 4.514478 -0.904751 -1.345908 C 3.301623 -0.661212 -0.460340 C 3.603689 -1.227315 0.938293 C 2.983928 0.843861 -0.381249 C 1.660065 1.154730 0.319534 C 0.467718 0.445181 -0.352951 C 0.219688 1.055508 -1.766554 C -0.858062 0.721737 0.315218 C -1.055690 2.040614 0.996458 C -2.325082 2.134516 1.828061 C -3.495715 1.609463 1.018439 C -3.362927 0.114087 0.681371 C -4.240403 -0.154765 -0.555236 C -3.853053 -0.752701 1.849297 C -1.894959 -0.258338 0.339928 C -1.677257 -1.653215 -0.254580 C -0.399327 -1.818532 -1.068575 C 0.757174 -1.075849 -0.415932 C 2.094488 -1.380264 -1.089152 H 5.792157 0.638688 -0.633177 H 6.485559 -0.461660 -1.962331 H 4.437705 -1.748378 -2.041903 H 3.858516 -2.294972 0.872688 H 2.757471 -1.125652 1.634740 H 4.466726 -0.706508 1.376070 H 3.790815 1.368794 0.150627 H 2.971628 1.260081 -1.401294 H 1.509837 2.243893 0.311275 H 1.714461 0.844794 1.377003 H 0.306805 2.150212 -1.735510 H -0.766655 0.798673 -2.177817 H 0.978686 0.679041 -2.463962 H -1.055155 2.791332 0.183519 H -0.160155 2.261691 1.593195 H -2.201244 1.556190 2.759644 H -2.485170 3.176274 2.133163 H -3.559300 2.185479 0.079616 H -4.447924 1.763334 1.545468 H -4.433417 -1.222390 -0.718535 H -3.799697 0.273440 -1.468877 H -5.213964 0.330148 -0.397002 H -3.722692 -1.824540 1.642494 H -3.326137 -0.514539 2.786149 H -4.925161 -0.576218 2.013228 H -1.254006 -0.245089 1.363682 H -1.677274 -2.369338 0.581817 H -2.553267 -1.906773 -0.860576 H -0.542326 -1.453607 -2.097138 H -0.161000 -2.887667 -1.153651 H 0.829342 -1.418144 0.634328 H 2.035820 -1.122301 -2.160305 H 2.260454 -2.469296 -1.052106 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.673522 -0.392588 -2.476761 1 C 6.0000 0 12.011 8.531127 -1.709731 -2.543397 2 C 6.0000 0 12.011 6.239164 -1.249509 -0.869917 3 C 6.0000 0 12.011 6.809986 -2.319289 1.773117 4 C 6.0000 0 12.011 5.638807 1.594666 -0.720456 5 C 6.0000 0 12.011 3.137068 2.182124 0.603832 6 C 6.0000 0 12.011 0.883858 0.841269 -0.666981 7 C 6.0000 0 12.011 0.415150 1.994620 -3.338304 8 C 6.0000 0 12.011 -1.621502 1.363885 0.595675 9 C 6.0000 0 12.011 -1.994964 3.856201 1.883033 10 C 6.0000 0 12.011 -4.393768 4.033651 3.454535 11 C 6.0000 0 12.011 -6.605944 3.041444 1.924571 12 C 6.0000 0 12.011 -6.355010 0.215592 1.287605 13 C 6.0000 0 12.011 -8.013200 -0.292464 -1.049243 14 C 6.0000 0 12.011 -7.281215 -1.422398 3.494665 15 C 6.0000 0 12.011 -3.580954 -0.488188 0.642370 16 C 6.0000 0 12.011 -3.169556 -3.124124 -0.481087 17 C 6.0000 0 12.011 -0.754619 -3.436528 -2.019314 18 C 6.0000 0 12.011 1.430852 -2.033060 -0.785998 19 C 6.0000 0 12.011 3.958008 -2.608321 -2.058199 20 H 1.0000 0 1.008 10.945591 1.206946 -1.196531 21 H 1.0000 0 1.008 12.255930 -0.872410 -3.708269 22 H 1.0000 0 1.008 8.386048 -3.303955 -3.858638 23 H 1.0000 0 1.008 7.291538 -4.336869 1.649141 24 H 1.0000 0 1.008 5.210865 -2.127174 3.089212 25 H 1.0000 0 1.008 8.440889 -1.335108 2.600396 26 H 1.0000 0 1.008 7.163602 2.586646 0.284643 27 H 1.0000 0 1.008 5.615564 2.381209 -2.648062 28 H 1.0000 0 1.008 2.853179 4.240344 0.588225 29 H 1.0000 0 1.008 3.239862 1.596429 2.602159 30 H 1.0000 0 1.008 0.579778 4.063312 -3.279638 31 H 1.0000 0 1.008 -1.448768 1.509272 -4.115478 32 H 1.0000 0 1.008 1.849448 1.283202 -4.656214 33 H 1.0000 0 1.008 -1.993954 5.274854 0.346801 34 H 1.0000 0 1.008 -0.302649 4.273977 3.010702 35 H 1.0000 0 1.008 -4.159748 2.940773 5.214972 36 H 1.0000 0 1.008 -4.696291 6.002288 4.031093 37 H 1.0000 0 1.008 -6.726102 4.129957 0.150453 38 H 1.0000 0 1.008 -8.405357 3.332218 2.920511 39 H 1.0000 0 1.008 -8.377944 -2.309982 -1.357834 40 H 1.0000 0 1.008 -7.180386 0.516728 -2.775774 41 H 1.0000 0 1.008 -9.852963 0.623890 -0.750224 42 H 1.0000 0 1.008 -7.034869 -3.447882 3.103864 43 H 1.0000 0 1.008 -6.285488 -0.972337 5.265059 44 H 1.0000 0 1.008 -9.307206 -1.088895 3.804449 45 H 1.0000 0 1.008 -2.369728 -0.463151 2.576986 46 H 1.0000 0 1.008 -3.169589 -4.477400 1.099475 47 H 1.0000 0 1.008 -4.824976 -3.603278 -1.626253 48 H 1.0000 0 1.008 -1.024848 -2.746920 -3.963016 49 H 1.0000 0 1.008 -0.304247 -5.456900 -2.180084 50 H 1.0000 0 1.008 1.567229 -2.679904 1.198706 51 H 1.0000 0 1.008 3.847142 -2.120841 -4.082386 52 H 1.0000 0 1.008 4.271639 -4.666293 -1.988192 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331294747689 0.00000000 0.00000000 C 2 1 0 1.521366566685 125.42701217 0.00000000 C 3 2 1 1.538795590038 108.28130594 283.48783379 C 3 2 1 1.540269390637 110.53279966 44.89046359 C 5 3 2 1.529820470770 113.61418782 171.46821796 C 6 5 3 1.541878674112 112.07966452 303.05657360 C 7 6 5 1.559580789344 109.76834566 291.89484534 C 7 6 5 1.510173832680 113.68088419 179.69785966 C 9 7 6 1.497524973951 118.58168128 30.37693403 C 10 9 7 1.520440206315 114.41763187 189.56280946 C 11 10 9 1.517086504120 109.32702442 312.68694747 C 12 11 10 1.538634935910 112.74803925 64.11845099 C 13 12 11 1.539948859338 107.24253696 202.44739536 C 13 12 11 1.534794926742 110.76986998 83.24990792 C 9 7 6 1.426994455896 121.31846269 212.25216683 C 16 9 7 1.531834429077 121.02528478 2.88880646 C 17 16 9 1.524145816358 115.16334279 349.71605970 C 18 17 16 1.521518016887 110.81065808 39.37637139 C 19 18 17 1.527841734388 112.27470537 171.80289324 H 1 2 3 1.093685395865 122.25597263 358.55043466 H 1 2 3 1.091036946829 121.05950542 178.34279254 H 2 1 3 1.096362286590 118.64021475 182.01356463 H 4 3 2 1.099606031784 110.39324255 302.95975311 H 4 3 2 1.100663096705 112.96802001 182.18460554 H 4 3 2 1.098963288471 109.99172140 61.51485024 H 5 3 2 1.099778650350 109.87113478 293.14722210 H 5 3 2 1.101763197832 108.89932370 48.83802421 H 6 5 3 1.099505626977 108.42672084 181.06734529 H 6 5 3 1.103295222413 109.83454531 64.47720048 H 8 7 6 1.098604198163 110.59297142 317.66048100 H 8 7 6 1.099078666237 112.98178331 196.03350436 H 8 7 6 1.097352200379 109.37775891 76.18236190 H 10 9 7 1.106547713448 105.26177936 67.28269018 H 10 9 7 1.098613760899 108.46631315 315.09879501 H 11 10 9 1.103469157315 109.61432638 74.36904780 H 11 10 9 1.097257456261 109.42232014 190.47010386 H 12 11 10 1.103279753337 108.53579674 303.22820564 H 12 11 10 1.099152755234 111.35449002 186.23785418 H 14 13 12 1.097151945930 112.93267979 195.48316350 H 14 13 12 1.101054884257 111.73822475 72.18403375 H 14 13 12 1.099090680593 108.18548124 313.91096140 H 15 13 12 1.099364200393 111.69122454 182.57241194 H 15 13 12 1.100933150800 111.87231967 304.17960059 H 15 13 12 1.098833385773 109.53584751 63.61777578 H 16 9 7 1.207919756105 67.76378852 97.83993066 H 17 16 9 1.101086777929 107.30277622 112.00510109 H 17 16 9 1.094950602148 108.17722752 225.56432641 H 18 17 16 1.100708668645 110.74271535 277.35028271 H 18 17 16 1.098675123559 109.19498544 160.79131747 H 19 18 17 1.106987188235 107.79307994 53.68836714 H 20 19 18 1.103338751551 109.55152716 57.41926915 H 20 19 18 1.102228101617 108.29118206 302.52228424 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515782476660 0.00000000 0.00000000 C 2 1 0 2.874966160340 125.42701217 0.00000000 C 3 2 1 2.907902241257 108.28130594 283.48783379 C 3 2 1 2.910687320766 110.53279966 44.89046359 C 5 3 2 2.890941723822 113.61418782 171.46821796 C 6 5 3 2.913728425806 112.07966452 303.05657360 C 7 6 5 2.947180575585 109.76834566 291.89484534 C 7 6 5 2.853814958380 113.68088419 179.69785966 C 9 7 6 2.829912079476 118.58168128 30.37693403 C 10 9 7 2.873215592938 114.41763187 189.56280946 C 11 10 9 2.866878014254 109.32702442 312.68694747 C 12 11 10 2.907598648953 112.74803925 64.11845099 C 13 12 11 2.910081604393 107.24253696 202.44739536 C 13 12 11 2.900342083275 110.76986998 83.24990792 C 9 7 6 2.696628716268 121.31846269 212.25216683 C 16 9 7 2.894747553466 121.02528478 2.88880646 C 17 16 9 2.880218181078 115.16334279 349.71605970 C 18 17 16 2.875252359744 110.81065808 39.37637139 C 19 18 17 2.887202453968 112.27470537 171.80289324 H 1 2 3 2.066765874855 122.25597263 358.55043466 H 1 2 3 2.061761031496 121.05950542 178.34279254 H 2 1 3 2.071824465214 118.64021475 182.01356463 H 4 3 2 2.077954255280 110.39324255 302.95975311 H 4 3 2 2.079951818487 112.96802001 182.18460554 H 4 3 2 2.076739646445 109.99172140 61.51485024 H 5 3 2 2.078280457095 109.87113478 293.14722210 H 5 3 2 2.082030708335 108.89932370 48.83802421 H 6 5 3 2.077764517692 108.42672084 181.06734529 H 6 5 3 2.084925815224 109.83454531 64.47720048 H 8 7 6 2.076061064105 110.59297142 317.66048100 H 8 7 6 2.076957678823 112.98178331 196.03350436 H 8 7 6 2.073695131171 109.37775891 76.18236190 H 10 9 7 2.091072132533 105.26177936 67.28269018 H 10 9 7 2.076079135057 108.46631315 315.09879501 H 11 10 9 2.085254504555 109.61432638 74.36904780 H 11 10 9 2.073516090736 109.42232014 190.47010386 H 12 11 10 2.084896582908 108.53579674 303.22820564 H 12 11 10 2.077097686737 111.35449002 186.23785418 H 14 13 12 2.073316705106 112.93267979 195.48316350 H 14 13 12 2.080692189661 111.73822475 72.18403375 H 14 13 12 2.076980382665 108.18548124 313.91096140 H 15 13 12 2.077497260180 111.69122454 182.57241194 H 15 13 12 2.080462146766 111.87231967 304.17960059 H 15 13 12 2.076494165920 109.53584751 63.61777578 H 16 9 7 2.282637530791 67.76378852 97.83993066 H 17 16 9 2.080752459967 107.30277622 112.00510109 H 17 16 9 2.069156768231 108.17722752 225.56432641 H 18 17 16 2.080037936972 110.74271535 277.35028271 H 18 17 16 2.076195093678 109.19498544 160.79131747 H 19 18 17 2.091902619524 107.79307994 53.68836714 H 20 19 18 2.085008073375 109.55152716 57.41926915 H 20 19 18 2.082909249168 108.29118206 302.52228424 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19144 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43523 la=0 lb=0: 6644 shell pairs la=1 lb=0: 7321 shell pairs la=1 lb=1: 2041 shell pairs la=2 lb=0: 1944 shell pairs la=2 lb=1: 1050 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.104303841122 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.711e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.033 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554565 Total number of batches ... 8692 Average number of points per batch ... 63 Average number of grid points per atom ... 10463 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57802 Total number of batches ... 484 Average number of points per batch ... 119 Average number of grid points per atom ... 1091 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124933 Total number of batches ... 1005 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243063 Total number of batches ... 1927 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.6 MB ************************************************************ * Program running with 16 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 -780.7706815213146001 0.00e+00 4.43e-05 2.13e-03 6.73e-03 0.700 5.6 2 -780.7708265325909451 -1.45e-04 3.94e-05 1.61e-03 5.43e-03 0.700 2.1 ***Turning on AO-DIIS*** 3 -780.7709468826687953 -1.20e-04 3.48e-05 1.09e-03 4.20e-03 0.700 2.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -780.7710408796392585 -9.40e-05 9.19e-05 2.84e-03 3.08e-03 2.1 *** Restarting incremental Fock matrix formation *** 5 -780.7713041453812366 -2.63e-04 1.34e-05 5.23e-04 1.65e-04 5.5 6 -780.7713064902636688 -2.34e-06 9.41e-06 4.55e-04 3.86e-05 3.2 7 -780.7713066990586412 -2.09e-07 2.95e-06 1.99e-04 3.52e-05 3.1 8 -780.7713068337357072 -1.35e-07 7.87e-07 3.34e-05 6.11e-06 2.7 9 -780.7713068285161171 5.22e-09 3.16e-07 1.69e-05 2.50e-06 2.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.674 sec) Old exchange energy : -62.124068507 Eh New exchange energy : -62.124056240 Eh Exchange energy change after final integration : 0.000012267 Eh Total energy after final integration : -780.771294562 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77129456165130 Eh -21245.86704 eV Components: Nuclear Repulsion : 1735.10430384112169 Eh 47214.58845 eV Electronic Energy : -2515.87561066963781 Eh -68460.45583 eV One Electron Energy: -4479.25067619740912 Eh -121886.60749 eV Two Electron Energy: 1963.37506552777131 Eh 53426.15167 eV Virial components: Potential Energy : -1551.97058558546360 Eh -42231.26663 eV Kinetic Energy : 771.19929102381229 Eh 20985.39959 eV Virial Ratio : 2.01241184172399 DFT components: N(Alpha) : 75.999992793828 electrons N(Beta) : 75.999992793828 electrons N(Total) : 151.999985587657 electrons E(XC) : -58.013571772531 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.2196e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.6905e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.1626e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 3.0787e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.4959e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.0746e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 37 sec Finished LeanSCF after 39.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 102.7 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1588, 0.0019, -0.0543) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.771294561651 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.5 sec) XC gradient ... done ( 5.2 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000356155 -0.000611799 0.000656599 2 C : -0.000154665 0.000386454 -0.000452354 3 C : 0.000127779 -0.000558220 0.000445216 4 C : 0.000151813 0.000442317 0.000130754 5 C : -0.000328815 0.000028963 -0.000437756 6 C : 0.000020091 0.000096706 0.000013887 7 C : 0.000008521 -0.000336451 0.000811281 8 C : -0.000405479 0.000004692 -0.000018458 9 C : -0.001346874 -0.000683809 -0.000734132 10 C : -0.000066960 -0.000918531 0.000642185 11 C : -0.000078938 0.000101003 -0.000191736 12 C : 0.000018837 -0.000235760 -0.000164014 13 C : -0.000158071 -0.000106169 -0.000455876 14 C : -0.000041081 0.000169125 0.000207374 15 C : -0.000248047 0.000153169 -0.000318136 16 C : 0.002249989 0.001440924 0.003092797 17 C : -0.000551437 -0.000808750 0.000349070 18 C : -0.000430687 -0.000108517 -0.000369746 19 C : 0.000087143 0.000052449 0.000123977 20 C : 0.000064543 -0.000208109 0.000252083 21 H : -0.000003615 -0.000014058 0.000093575 22 H : -0.000014957 0.000034045 -0.000030027 23 H : -0.000285863 0.000469509 -0.000573800 24 H : -0.000034212 0.000006199 -0.000008365 25 H : 0.000028775 0.000050311 0.000018078 26 H : -0.000002900 0.000000833 0.000005970 27 H : 0.000071956 0.000000521 -0.000066053 28 H : 0.000004015 0.000012452 0.000003564 29 H : -0.000022721 0.000000981 0.000046152 30 H : 0.000059803 -0.000054199 -0.000044875 31 H : 0.000204501 -0.000016569 -0.000071434 32 H : -0.000031164 0.000155450 0.000092526 33 H : 0.000015682 -0.000019942 0.000065284 34 H : 0.000125671 0.000023012 -0.000124054 35 H : 0.000068616 -0.000066926 -0.000003494 36 H : 0.000192762 0.000071085 0.000062352 37 H : -0.000006256 -0.000024434 0.000089888 38 H : -0.000010719 -0.000112151 -0.000095597 39 H : 0.000032837 -0.000012810 0.000058786 40 H : 0.000022048 -0.000000883 -0.000041028 41 H : 0.000032911 0.000042281 0.000036410 42 H : -0.000037512 -0.000064008 -0.000057496 43 H : 0.000118781 -0.000034218 -0.000010692 44 H : -0.000027547 0.000047935 0.000024946 45 H : -0.000029590 -0.000058722 0.000066175 46 H : -0.000594261 0.001155859 -0.002986231 47 H : 0.000664689 0.000051132 -0.000068385 48 H : 0.000137065 -0.000127598 -0.000043576 49 H : -0.000035921 0.000211489 0.000088885 50 H : 0.000058543 0.000030140 -0.000091400 51 H : 0.000002749 0.000029395 -0.000016679 52 H : 0.000037781 -0.000089414 -0.000006007 53 H : -0.000015761 0.000003619 0.000003590 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000001 Difference to rotation invariance: : -0.0003150039 0.0001503582 0.0004691145 Norm of the Cartesian gradient ... 0.0061955115 RMS gradient ... 0.0004913360 MAX gradient ... 0.0030927973 ------- TIMINGS ------- Total SCF gradient time .... 23.570 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.149 sec ( 0.6%) RI-J Coulomb gradient .... 0.688 sec ( 2.9%) COSX gradient .... 17.510 sec ( 74.3%) XC gradient .... 5.221 sec ( 22.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.0 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.771294562 Eh Current gradient norm .... 0.006195512 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002448668 -0.002087701 0.000867289 0.002189497 0.002751812 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00244867 and components: 1. 0.00023320 2. -0.00736926 3. 0.00179711 4. -0.00512135 5. 0.00084445 6. 0.00090475 7. -0.01654022 8. 0.03052278 9. 0.01808405 10. 0.00041339 11. -0.00095238 12. -0.00086938 13. 0.00290675 14. 0.00416467 15. -0.02158639 16. -0.01820022 17. -0.01495686 18. -0.00125380 19. -0.00050036 20. -0.00309305 21. -0.00076434 22. 0.00300052 23. -0.00220545 24. -0.00000586 25. 0.00083083 26. 0.00070319 27. 0.00056698 28. -0.00004186 29. -0.00025952 30. -0.00031759 31. -0.00034296 32. 0.00082716 33. 0.00102768 34. -0.00006619 35. -0.00047802 36. -0.00294715 37. -0.00360013 38. -0.00021146 39. 0.00010121 40. -0.00047837 41. 0.00002957 42. 0.00007360 43. -0.00054082 44. -0.00039994 45. -0.00084329 46. -0.00031669 47. -0.00022894 48. 0.10452775 49. -0.28916808 50. 0.00172899 51. 0.00093267 52. -0.00044162 53. -0.00001935 54. 0.00169094 55. -0.00051600 56. 0.00017406 57. -0.00025038 58. -0.00421066 59. 0.00447529 60. -0.01794332 61. 0.01868852 62. -0.00160931 63. 0.00559606 64. -0.00287493 65. 0.02217109 66. -0.01609320 67. 0.00043274 68. -0.00909725 69. 0.00560461 70. 0.00097044 71. -0.00205000 72. 0.00297784 73. -0.00600867 74. -0.00125390 75. -0.00985571 76. 0.00103162 77. 0.00122443 78. 0.00434519 79. 0.00073483 80. 0.00263873 81. -0.00063033 82. 0.00294306 83. -0.00516083 84. 0.00141231 85. 0.00169389 86. -0.00042649 87. -0.01235755 88. 0.00454106 89. -0.00847855 90. 0.03230335 91. -0.01498144 92. 0.00199610 93. -0.00757003 94. 0.01350520 95. -0.00341952 96. -0.00824160 97. 0.00249922 98. 0.00302484 99. -0.00616807 100. 0.09713179 101. 0.02673575 102. -0.06240528 103. -0.00545301 104. 0.01379686 105. -0.00595308 106. -0.01054953 107. 0.01181812 108. 0.00585514 109. -0.00170967 110. 0.00293582 111. 0.00471258 112. -0.00293046 113. -0.00131838 114. 0.00021082 115. -0.00020195 116. -0.00065952 117. 0.00184205 118. 0.00105558 119. -0.00313922 120. -0.00152068 121. -0.00128503 122. 0.00300988 123. 0.00203095 124. -0.00020128 125. 0.00923355 126. -0.01197002 127. 0.00246666 128. -0.00221615 129. 0.00233617 130. 0.00027050 131. -0.00362182 132. 0.00170821 133. 0.00048715 134. -0.00109602 135. -0.00069653 136. -0.00131902 137. -0.00620425 138. 0.00109799 139. 0.00312323 140. 0.00374609 141. 0.00232412 142. 0.00715078 143. 0.02461233 144. -0.15937648 145. 0.00623885 146. 0.01712997 147. -0.00226249 148. 0.00271787 149. 0.00799564 150. -0.01177493 151. 0.00446734 152. -0.00195793 153. -0.00528191 154. 0.00317163 155. -0.00174818 156. 0.00282437 157. 0.00229982 158. -0.00089652 159. 0.00014099 160. -0.00170411 161. -0.00200278 162. 0.00115942 163. 0.00201386 164. 0.00016292 165. 0.00103952 166. 0.00088820 167. -0.00271089 168. 0.00069323 169. 0.00187305 170. -0.00161116 171. 0.06224469 172. -0.00249555 173. -0.03130137 174. 0.00165903 175. -0.03545596 176. -0.34090219 177. -0.37299023 178. -0.32693678 179. -0.34104831 180. -0.37284412 181. 0.00566224 182. 0.01107954 183. 0.00971716 184. 0.02496291 185. 0.02632529 186. 0.00429986 187. -0.02807599 188. -0.01421537 189. -0.03044867 190. -0.02291205 191. -0.01937930 192. -0.02175198 193. 0.00761096 194. 0.00567570 195. 0.00517859 196. 0.00487509 197. 0.00324334 198. 0.00244273 199. -0.01570996 200. 0.01186087 201. 0.01675917 202. 0.01173901 203. -0.02060825 204. -0.02073011 205. -0.03511993 206. -0.03589969 207. -0.03301526 208. -0.04350399 209. -0.02463120 210. -0.04428375 211. -0.01648527 212. -0.00164411 213. 0.02642329 214. 0.04573387 215. 0.06057503 216. -0.03579585 217. -0.02799790 218. 0.09772248 219. 0.03680914 220. -0.03165558 221. 0.09406480 222. 0.03315146 223. -0.00668610 224. -0.00513251 225. -0.00206366 226. -0.00901389 227. -0.00746030 228. 0.00026413 229. -0.01578632 230. -0.01365755 231. -0.01213916 232. -0.01049673 233. -0.01414389 234. -0.01201513 235. -0.02962937 236. -0.02849314 237. -0.03260812 238. -0.03127431 239. -0.03013808 240. -0.03425307 241. 0.00071620 242. -0.00206020 243. -0.00314522 244. 0.00252109 245. -0.00025531 246. -0.00134034 247. -0.00715912 248. -0.01754415 249. -0.01793206 250. -0.01348496 251. -0.02386998 252. -0.02425789 253. -0.02554976 254. -0.02115602 255. 0.12209728 256. 0.12649102 257. 0.13271431 258. 0.08978488 259. -0.00814324 260. 0.05448360 261. -0.01493273 262. -0.06531596 263. -0.16324409 264. -0.10061724 265. 0.14679611 266. 0.11007692 267. -0.03790796 268. 0.14071796 269. 0.10399877 270. -0.04398611 271. 0.01023559 272. 0.01473981 273. 0.01749963 274. 0.00958926 275. 0.01409348 276. 0.01685331 277. -0.00066467 278. -0.00695305 279. -0.00420569 280. 0.00121206 281. -0.00507632 282. -0.00232897 283. 0.01300953 284. -0.02421125 285. -0.02116787 286. 0.01010536 287. -0.02711542 288. -0.02407204 289. 0.00807919 290. 0.01044750 291. 0.00853664 292. 0.01473361 293. 0.01506961 294. -0.00982356 295. 0.01352788 296. 0.01386387 297. 0.00669471 298. -0.01102929 299. 0.00623727 300. 0.00860557 301. -0.00904880 302. 0.01432229 303. -0.02623394 304. -0.05593980 Lambda that maximizes along the TS mode: 0.00064489 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00015364 step = -0.05193406 In cycle 2: lambdaN = -0.00023577 step = 0.00008213 In cycle 3: lambdaN = -0.00023739 step = 0.00000162 In cycle 4: lambdaN = -0.00023739 step = 0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0520 fct2 99990.0521 fct3 0.0000 lambda1 -0.0521 lambda2 -99990.0521 Using lambda anyway Hessian diagonal increased by 0.0023 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00016097 and components: 1. 0.00023320 2. -0.00736926 3. 0.00179711 4. -0.00512135 5. 0.00084445 6. 0.00090475 7. -0.01654022 8. 0.03052278 9. 0.01808405 10. 0.00041339 11. -0.00095238 12. -0.00086938 13. 0.00290675 14. 0.00416467 15. -0.02158639 16. -0.01820022 17. -0.01495686 18. -0.00125380 19. -0.00050036 20. -0.00309305 21. -0.00076434 22. 0.00300052 23. -0.00220545 24. -0.00000586 25. 0.00083083 26. 0.00070319 27. 0.00056698 28. -0.00004186 29. -0.00025952 30. -0.00031759 31. -0.00034296 32. 0.00082716 33. 0.00102768 34. -0.00006619 35. -0.00047802 36. -0.00294715 37. -0.00360013 38. -0.00021146 39. 0.00010121 40. -0.00047837 41. 0.00002957 42. 0.00007360 43. -0.00054082 44. -0.00039994 45. -0.00084329 46. -0.00031669 47. -0.00022894 48. 0.10452775 49. -0.28916808 50. 0.00172899 51. 0.00093267 52. -0.00044162 53. -0.00001935 54. 0.00169094 55. -0.00051600 56. 0.00017406 57. -0.00025038 58. -0.00421066 59. 0.00447529 60. -0.01794332 61. 0.01868852 62. -0.00160931 63. 0.00559606 64. -0.00287493 65. 0.02217109 66. -0.01609320 67. 0.00043274 68. -0.00909725 69. 0.00560461 70. 0.00097044 71. -0.00205000 72. 0.00297784 73. -0.00600867 74. -0.00125390 75. -0.00985571 76. 0.00103162 77. 0.00122443 78. 0.00434519 79. 0.00073483 80. 0.00263873 81. -0.00063033 82. 0.00294306 83. -0.00516083 84. 0.00141231 85. 0.00169389 86. -0.00042649 87. -0.01235755 88. 0.00454106 89. -0.00847855 90. 0.03230335 91. -0.01498144 92. 0.00199610 93. -0.00757003 94. 0.01350520 95. -0.00341952 96. -0.00824160 97. 0.00249922 98. 0.00302484 99. -0.00616807 100. 0.09713179 101. 0.02673575 102. -0.06240528 103. -0.00545301 104. 0.01379686 105. -0.00595308 106. -0.01054953 107. 0.01181812 108. 0.00585514 109. -0.00170967 110. 0.00293582 111. 0.00471258 112. -0.00293046 113. -0.00131838 114. 0.00021082 115. -0.00020195 116. -0.00065952 117. 0.00184205 118. 0.00105558 119. -0.00313922 120. -0.00152068 121. -0.00128503 122. 0.00300988 123. 0.00203095 124. -0.00020128 125. 0.00923355 126. -0.01197002 127. 0.00246666 128. -0.00221615 129. 0.00233617 130. 0.00027050 131. -0.00362182 132. 0.00170821 133. 0.00048715 134. -0.00109602 135. -0.00069653 136. -0.00131902 137. -0.00620425 138. 0.00109799 139. 0.00312323 140. 0.00374609 141. 0.00232412 142. 0.00715078 143. 0.02461233 144. -0.15937648 145. 0.00623885 146. 0.01712997 147. -0.00226249 148. 0.00271787 149. 0.00799564 150. -0.01177493 151. 0.00446734 152. -0.00195793 153. -0.00528191 154. 0.00317163 155. -0.00174818 156. 0.00282437 157. 0.00229982 158. -0.00089652 159. 0.00014099 160. -0.00170411 161. -0.00200278 162. 0.00115942 163. 0.00201386 164. 0.00016292 165. 0.00103952 166. 0.00088820 167. -0.00271089 168. 0.00069323 169. 0.00187305 170. -0.00161116 171. 0.06224469 172. -0.00249555 173. -0.03130137 174. 0.00165903 175. -0.03545596 176. -0.34090219 177. -0.37299023 178. -0.32693678 179. -0.34104831 180. -0.37284412 181. 0.00566224 182. 0.01107954 183. 0.00971716 184. 0.02496291 185. 0.02632529 186. 0.00429986 187. -0.02807599 188. -0.01421537 189. -0.03044867 190. -0.02291205 191. -0.01937930 192. -0.02175198 193. 0.00761096 194. 0.00567570 195. 0.00517859 196. 0.00487509 197. 0.00324334 198. 0.00244273 199. -0.01570996 200. 0.01186087 201. 0.01675917 202. 0.01173901 203. -0.02060825 204. -0.02073011 205. -0.03511993 206. -0.03589969 207. -0.03301526 208. -0.04350399 209. -0.02463120 210. -0.04428375 211. -0.01648527 212. -0.00164411 213. 0.02642329 214. 0.04573387 215. 0.06057503 216. -0.03579585 217. -0.02799790 218. 0.09772248 219. 0.03680914 220. -0.03165558 221. 0.09406480 222. 0.03315146 223. -0.00668610 224. -0.00513251 225. -0.00206366 226. -0.00901389 227. -0.00746030 228. 0.00026413 229. -0.01578632 230. -0.01365755 231. -0.01213916 232. -0.01049673 233. -0.01414389 234. -0.01201513 235. -0.02962937 236. -0.02849314 237. -0.03260812 238. -0.03127431 239. -0.03013808 240. -0.03425307 241. 0.00071620 242. -0.00206020 243. -0.00314522 244. 0.00252109 245. -0.00025531 246. -0.00134034 247. -0.00715912 248. -0.01754415 249. -0.01793206 250. -0.01348496 251. -0.02386998 252. -0.02425789 253. -0.02554976 254. -0.02115602 255. 0.12209728 256. 0.12649102 257. 0.13271431 258. 0.08978488 259. -0.00814324 260. 0.05448360 261. -0.01493273 262. -0.06531596 263. -0.16324409 264. -0.10061724 265. 0.14679611 266. 0.11007692 267. -0.03790796 268. 0.14071796 269. 0.10399877 270. -0.04398611 271. 0.01023559 272. 0.01473981 273. 0.01749963 274. 0.00958926 275. 0.01409348 276. 0.01685331 277. -0.00066467 278. -0.00695305 279. -0.00420569 280. 0.00121206 281. -0.00507632 282. -0.00232897 283. 0.01300953 284. -0.02421125 285. -0.02116787 286. 0.01010536 287. -0.02711542 288. -0.02407204 289. 0.00807919 290. 0.01044750 291. 0.00853664 292. 0.01473361 293. 0.01506961 294. -0.00982356 295. 0.01352788 296. 0.01386387 297. 0.00669471 298. -0.01102929 299. 0.00623727 300. 0.00860557 301. -0.00904880 302. 0.01432229 303. -0.02623394 304. -0.05593980 Lambda that maximizes along the TS mode: 0.00133425 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00020534 step = 0.00020534 In cycle 2: lambdaN = -0.00056847 step = 0.00036313 In cycle 3: lambdaN = -0.00094782 step = 0.00037936 In cycle 4: lambdaN = -0.00106579 step = 0.00011796 In cycle 5: lambdaN = -0.00107084 step = 0.00000506 In cycle 6: lambdaN = -0.00107085 step = 0.00000001 Lambda that minimizes along all other modes: -0.00107085 Calculated stepsize too large ( 1.1055 > 0.1000). Scaled with 0.0905. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0057353933 Transforming coordinates: Iter 0: RMS(Cart)= 0.0172332599 RMS(Int)= 0.3601029960 done Storing new coordinates .... done The predicted energy change is .... 0.135268586 Previously predicted energy change .... 0.053105927 Actually observed energy change .... -0.000013082 Ratio of predicted to observed change .... 0.000246329 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000130815 0.0000050000 NO RMS gradient 0.0002195633 0.0001000000 NO MAX gradient 0.0018256229 0.0003000000 NO RMS step 0.0057353933 0.0020000000 NO MAX step 0.0271367579 0.0040000000 NO ........................................................ Max(Bonds) 0.0144 Max(Angles) 1.55 Max(Dihed) 1.54 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3313 -0.000005 -0.0000 1.3313 2. B(C 2,C 1) 1.5214 0.000053 0.0001 1.5215 3. B(C 3,C 2) 1.5388 -0.000021 -0.0000 1.5388 4. B(C 4,C 2) 1.5403 0.000019 0.0000 1.5403 5. B(C 5,C 4) 1.5298 0.000047 -0.0001 1.5297 6. B(C 6,C 5) 1.5419 0.000124 -0.0001 1.5417 7. B(C 7,C 6) 1.5596 0.000019 0.0014 1.5610 8. B(C 8,C 6) 1.5102 -0.000373 -0.0030 1.5072 9. B(C 9,C 8) 1.4975 -0.000585 -0.0018 1.4958 10. B(C 10,C 9) 1.5204 -0.000110 -0.0000 1.5204 11. B(C 11,C 10) 1.5171 0.000117 0.0001 1.5172 12. B(C 12,C 11) 1.5386 -0.000365 0.0001 1.5387 13. B(C 13,C 12) 1.5399 -0.000127 -0.0003 1.5396 14. B(C 14,C 12) 1.5348 -0.000187 -0.0003 1.5345 15. B(C 15,C 8) 1.4270 -0.001022 0.0023 1.4293 16. B(C 15,C 12) 1.5525 0.000061 0.0020 1.5545 17. B(C 16,C 15) 1.5318 0.000675 0.0013 1.5331 18. B(C 17,C 16) 1.5241 -0.000294 0.0002 1.5244 19. B(C 18,C 17) 1.5215 0.000047 -0.0000 1.5215 20. B(C 18,C 6) 1.5496 0.000001 0.0003 1.5499 21. B(C 19,C 18) 1.5278 -0.000052 0.0001 1.5279 22. B(C 19,C 2) 1.5394 -0.000102 -0.0001 1.5392 23. B(H 20,C 0) 1.0937 0.000046 0.0000 1.0937 24. B(H 21,C 0) 1.0910 -0.000002 -0.0000 1.0910 25. B(H 22,C 1) 1.0964 0.000024 -0.0000 1.0963 26. B(H 23,C 3) 1.0996 -0.000011 -0.0000 1.0996 27. B(H 24,C 3) 1.1007 -0.000006 -0.0000 1.1006 28. B(H 25,C 3) 1.0990 -0.000002 0.0000 1.0990 29. B(H 26,C 4) 1.0998 0.000022 -0.0000 1.0998 30. B(H 27,C 4) 1.1018 -0.000000 0.0000 1.1018 31. B(H 28,C 5) 1.0995 0.000002 0.0000 1.0995 32. B(H 29,C 5) 1.1033 -0.000023 -0.0001 1.1032 33. B(H 30,C 7) 1.0986 -0.000001 -0.0001 1.0985 34. B(H 31,C 7) 1.0991 -0.000045 0.0000 1.0991 35. B(H 32,C 7) 1.0974 -0.000024 0.0001 1.0974 36. B(H 33,C 9) 1.1065 0.000105 0.0003 1.1068 37. B(H 34,C 9) 1.0986 0.000042 0.0003 1.0989 38. B(H 35,C 10) 1.1035 0.000039 -0.0000 1.1035 39. B(H 36,C 10) 1.0973 0.000003 -0.0000 1.0972 40. B(H 37,C 11) 1.1033 0.000023 0.0001 1.1033 41. B(H 38,C 11) 1.0992 -0.000002 -0.0000 1.0992 42. B(H 39,C 13) 1.0972 0.000000 0.0000 1.0972 43. B(H 40,C 13) 1.1011 0.000001 0.0000 1.1011 44. B(H 41,C 13) 1.0991 -0.000002 0.0000 1.0991 45. B(H 42,C 14) 1.0994 0.000049 0.0001 1.0994 46. B(H 43,C 14) 1.1009 0.000017 0.0000 1.1010 47. B(H 44,C 14) 1.0988 0.000030 0.0000 1.0988 48. B(H 45,C 15) 1.2079 -0.001826 -0.0096 1.1983 49. B(H 45,C 8) 1.4801 -0.001753 0.0144 1.4945 0.29 50. B(H 46,C 16) 1.1011 -0.000087 -0.0002 1.1009 51. B(H 47,C 16) 1.0950 -0.000054 -0.0000 1.0949 52. B(H 48,C 17) 1.1007 -0.000006 0.0000 1.1007 53. B(H 49,C 17) 1.0987 -0.000011 -0.0000 1.0987 54. B(H 50,C 18) 1.1070 -0.000026 -0.0001 1.1068 55. B(H 51,C 19) 1.1033 -0.000016 0.0000 1.1034 56. B(H 52,C 19) 1.1022 -0.000006 -0.0000 1.1022 57. A(H 20,C 0,H 21) 116.68 0.000024 -0.00 116.68 58. A(C 1,C 0,H 21) 121.06 0.000034 0.01 121.07 59. A(C 1,C 0,H 20) 122.26 -0.000058 -0.01 122.25 60. A(C 2,C 1,H 22) 115.90 0.000118 0.03 115.93 61. A(C 0,C 1,C 2) 125.43 -0.000186 -0.03 125.40 62. A(C 0,C 1,H 22) 118.64 0.000069 0.00 118.64 63. A(C 4,C 2,C 19) 108.40 0.000041 -0.03 108.37 64. A(C 3,C 2,C 4) 110.69 -0.000005 0.02 110.71 65. A(C 1,C 2,C 4) 110.53 -0.000093 -0.05 110.49 66. A(C 1,C 2,C 3) 108.28 0.000078 0.03 108.31 67. A(C 3,C 2,C 19) 110.69 -0.000044 0.01 110.71 68. A(C 1,C 2,C 19) 108.22 0.000022 0.01 108.23 69. A(H 24,C 3,H 25) 107.94 -0.000009 -0.01 107.93 70. A(H 23,C 3,H 25) 107.57 -0.000002 -0.00 107.57 71. A(H 23,C 3,H 24) 107.79 0.000011 -0.00 107.79 72. A(C 2,C 3,H 23) 110.39 -0.000025 -0.01 110.38 73. A(C 2,C 3,H 25) 109.99 0.000009 0.01 110.01 74. A(C 2,C 3,H 24) 112.97 0.000015 0.01 112.98 75. A(C 5,C 4,H 26) 108.44 0.000062 0.01 108.46 76. A(C 2,C 4,H 27) 108.90 0.000034 -0.00 108.89 77. A(C 2,C 4,C 5) 113.61 -0.000062 -0.02 113.59 78. A(C 2,C 4,H 26) 109.87 -0.000021 0.00 109.87 79. A(C 5,C 4,H 27) 109.74 0.000009 0.01 109.75 80. A(H 26,C 4,H 27) 106.00 -0.000020 -0.00 106.00 81. A(C 6,C 5,H 28) 110.30 -0.000010 0.00 110.30 82. A(C 4,C 5,C 6) 112.08 0.000035 0.00 112.08 83. A(C 4,C 5,H 28) 108.43 -0.000007 0.04 108.46 84. A(C 4,C 5,H 29) 109.83 -0.000039 -0.01 109.82 85. A(C 6,C 5,H 29) 109.08 0.000005 -0.03 109.05 86. A(H 28,C 5,H 29) 106.99 0.000014 -0.00 106.99 87. A(C 5,C 6,C 18) 108.96 -0.000084 0.12 109.08 88. A(C 7,C 6,C 18) 112.15 0.000067 -0.05 112.10 89. A(C 8,C 6,C 18) 111.21 0.000090 0.07 111.28 90. A(C 7,C 6,C 8) 100.94 -0.000256 -0.30 100.64 91. A(C 5,C 6,C 8) 113.68 0.000158 0.13 113.82 92. A(C 5,C 6,C 7) 109.77 0.000023 -0.01 109.76 93. A(H 30,C 7,H 32) 107.76 0.000010 0.08 107.84 94. A(C 6,C 7,H 32) 109.38 -0.000110 -0.14 109.23 95. A(H 30,C 7,H 31) 108.34 -0.000007 0.04 108.37 96. A(C 6,C 7,H 31) 112.98 0.000015 0.08 113.06 97. A(C 6,C 7,H 30) 110.59 0.000055 -0.02 110.57 98. A(H 31,C 7,H 32) 107.62 0.000038 -0.02 107.60 99. A(C 6,C 8,C 15) 121.32 0.000083 0.05 121.37 100. A(C 15,C 8,H 45) 49.06 -0.000259 -1.04 48.02 101. A(C 9,C 8,H 45) 102.58 -0.000092 -0.22 102.35 102. A(C 6,C 8,H 45) 115.38 0.000043 0.68 116.06 103. A(C 6,C 8,C 9) 118.58 0.000009 0.06 118.65 104. A(C 9,C 8,C 15) 120.07 -0.000103 -0.14 119.94 105. A(C 8,C 9,C 10) 114.42 0.000182 0.07 114.49 106. A(C 10,C 9,H 34) 111.78 0.000051 0.11 111.89 107. A(H 33,C 9,H 34) 105.20 -0.000013 -0.12 105.07 108. A(C 8,C 9,H 34) 108.47 -0.000080 -0.04 108.42 109. A(C 10,C 9,H 33) 111.12 0.000021 0.01 111.13 110. A(C 8,C 9,H 33) 105.26 -0.000190 -0.05 105.21 111. A(C 9,C 10,C 11) 109.33 -0.000120 -0.05 109.28 112. A(C 11,C 10,H 36) 111.37 0.000080 0.03 111.40 113. A(H 35,C 10,H 36) 106.21 -0.000067 0.02 106.23 114. A(C 9,C 10,H 36) 109.42 0.000066 -0.01 109.41 115. A(C 11,C 10,H 35) 110.84 0.000138 -0.00 110.84 116. A(C 9,C 10,H 35) 109.61 -0.000097 0.01 109.63 117. A(C 10,C 11,C 12) 112.75 -0.000163 -0.02 112.73 118. A(H 37,C 11,H 38) 106.56 0.000029 -0.01 106.55 119. A(C 12,C 11,H 38) 108.41 0.000029 0.03 108.44 120. A(C 10,C 11,H 38) 111.35 0.000030 0.01 111.36 121. A(C 12,C 11,H 37) 109.02 -0.000038 0.02 109.05 122. A(C 10,C 11,H 37) 108.54 0.000121 -0.03 108.51 123. A(C 11,C 12,C 14) 110.77 0.000052 -0.03 110.74 124. A(C 11,C 12,C 13) 107.24 0.000007 0.01 107.26 125. A(C 14,C 12,C 15) 109.50 0.000097 -0.10 109.40 126. A(C 13,C 12,C 15) 108.68 0.000036 0.15 108.83 127. A(C 11,C 12,C 15) 111.28 -0.000124 -0.03 111.25 128. A(C 13,C 12,C 14) 109.30 -0.000071 0.01 109.31 129. A(H 39,C 13,H 41) 107.15 -0.000082 -0.02 107.13 130. A(H 40,C 13,H 41) 107.60 0.000012 -0.00 107.60 131. A(C 12,C 13,H 41) 108.19 0.000136 0.04 108.22 132. A(H 39,C 13,H 40) 108.99 0.000022 -0.01 108.97 133. A(C 12,C 13,H 40) 111.74 -0.000108 0.00 111.74 134. A(C 12,C 13,H 39) 112.93 0.000021 -0.00 112.93 135. A(H 43,C 14,H 44) 107.77 -0.000018 0.01 107.78 136. A(H 42,C 14,H 44) 107.48 -0.000037 0.01 107.48 137. A(C 12,C 14,H 44) 109.54 0.000151 0.05 109.59 138. A(H 42,C 14,H 43) 108.31 0.000023 -0.01 108.31 139. A(C 12,C 14,H 43) 111.87 -0.000009 -0.02 111.86 140. A(C 12,C 14,H 42) 111.69 -0.000110 -0.04 111.66 141. A(C 16,C 15,H 45) 105.28 0.000118 -0.02 105.26 142. A(C 12,C 15,C 16) 115.99 -0.000383 -0.07 115.91 143. A(C 12,C 15,H 45) 108.22 0.000260 -0.40 107.82 144. A(C 8,C 15,H 45) 67.76 -0.000128 1.55 69.32 145. A(C 8,C 15,C 16) 121.03 0.000117 -0.07 120.96 146. A(C 8,C 15,C 12) 121.74 0.000238 -0.18 121.56 147. A(H 46,C 16,H 47) 105.65 0.000137 -0.00 105.65 148. A(C 15,C 16,C 17) 115.16 -0.000165 0.02 115.19 149. A(C 17,C 16,H 47) 110.49 -0.000154 -0.11 110.38 150. A(C 15,C 16,H 47) 108.18 0.000125 0.10 108.28 151. A(C 17,C 16,H 46) 109.58 -0.000201 -0.00 109.58 152. A(C 15,C 16,H 46) 107.30 0.000298 -0.01 107.30 153. A(C 16,C 17,C 18) 110.81 -0.000179 0.12 110.93 154. A(C 18,C 17,H 49) 110.08 0.000001 -0.04 110.04 155. A(C 16,C 17,H 49) 109.19 0.000076 0.02 109.21 156. A(C 18,C 17,H 48) 109.74 0.000096 -0.07 109.67 157. A(H 48,C 17,H 49) 106.17 -0.000014 -0.03 106.14 158. A(C 16,C 17,H 48) 110.74 0.000029 -0.01 110.74 159. A(C 6,C 18,C 17) 110.77 0.000014 0.00 110.77 160. A(C 19,C 18,H 50) 107.42 0.000006 0.04 107.46 161. A(C 17,C 18,H 50) 107.79 0.000031 0.05 107.85 162. A(C 6,C 18,H 50) 106.09 -0.000037 -0.01 106.08 163. A(C 17,C 18,C 19) 112.27 -0.000084 -0.06 112.22 164. A(C 6,C 18,C 19) 112.15 0.000072 -0.02 112.13 165. A(H 51,C 19,H 52) 105.76 -0.000006 -0.01 105.75 166. A(C 18,C 19,H 52) 108.29 -0.000030 -0.02 108.27 167. A(C 2,C 19,H 52) 109.25 0.000008 0.01 109.27 168. A(C 18,C 19,H 51) 109.55 0.000013 -0.01 109.54 169. A(C 2,C 19,H 51) 109.21 0.000006 -0.03 109.19 170. A(C 2,C 19,C 18) 114.41 0.000007 0.04 114.46 171. A(C 8,H 45,C 15) 63.18 0.000387 -0.73 62.45 172. D(H 22,C 1,C 0,H 20) -179.44 0.000039 0.00 -179.43 173. D(C 2,C 1,C 0,H 21) 178.34 0.000068 0.06 178.40 174. D(H 22,C 1,C 0,H 21) 0.36 0.000013 -0.01 0.35 175. D(C 2,C 1,C 0,H 20) -1.45 0.000094 0.07 -1.38 176. D(C 3,C 2,C 1,C 0) -76.51 0.000720 0.62 -75.89 0.34 177. D(C 4,C 2,C 1,H 22) -137.07 0.000759 0.70 -136.37 0.37 178. D(C 19,C 2,C 1,C 0) 163.45 0.000715 0.58 164.04 0.33 179. D(C 4,C 2,C 1,C 0) 44.89 0.000706 0.64 45.53 0.34 180. D(C 3,C 2,C 1,H 22) 101.52 0.000773 0.68 102.21 0.37 181. D(H 24,C 3,C 2,C 19) -59.34 -0.000021 0.02 -59.33 182. D(H 24,C 3,C 2,C 4) 60.88 -0.000002 0.00 60.88 183. D(H 23,C 3,C 2,C 4) -178.35 0.000005 -0.00 -178.35 184. D(H 23,C 3,C 2,C 1) -57.04 -0.000063 -0.03 -57.07 185. D(H 24,C 3,C 2,C 1) -177.82 -0.000070 -0.02 -177.84 186. D(H 23,C 3,C 2,C 19) 61.43 -0.000015 0.01 61.44 187. D(H 26,C 4,C 2,C 19) 174.70 0.000030 0.13 174.83 188. D(C 5,C 4,C 2,C 1) 171.47 0.000006 0.10 171.57 189. D(H 26,C 4,C 2,C 3) 53.11 0.000061 0.13 53.24 190. D(H 26,C 4,C 2,C 1) -66.85 0.000028 0.10 -66.75 191. D(C 5,C 4,C 2,C 19) 53.02 0.000008 0.13 53.14 192. D(C 5,C 4,C 2,C 3) -68.57 0.000039 0.12 -68.45 193. D(H 28,C 5,C 4,H 27) -56.76 -0.000011 -0.04 -56.80 194. D(H 28,C 5,C 4,H 26) 58.60 0.000005 -0.03 58.57 195. D(C 6,C 5,C 4,H 27) 65.22 -0.000005 -0.01 65.21 196. D(H 28,C 5,C 4,C 2) -178.93 -0.000018 -0.03 -178.96 197. D(C 6,C 5,C 4,H 26) -179.41 0.000011 0.00 -179.41 198. D(C 6,C 5,C 4,C 2) -56.94 -0.000012 0.00 -56.94 199. D(C 8,C 6,C 5,C 4) 179.70 0.000150 0.14 179.84 200. D(C 7,C 6,C 5,H 29) 170.04 -0.000038 -0.12 169.92 201. D(C 7,C 6,C 5,C 4) -68.11 -0.000061 -0.16 -68.26 202. D(C 7,C 6,C 5,H 28) 52.81 -0.000052 -0.11 52.70 203. D(C 8,C 6,C 5,H 29) 57.84 0.000173 0.17 58.02 204. D(C 8,C 6,C 5,H 28) -59.39 0.000159 0.19 -59.20 205. D(H 31,C 7,C 6,C 8) -43.69 0.000126 0.17 -43.52 206. D(H 31,C 7,C 6,C 5) -163.97 0.000069 0.18 -163.79 207. D(H 30,C 7,C 6,C 18) -163.61 0.000156 0.15 -163.46 208. D(H 30,C 7,C 6,C 8) 77.94 0.000167 0.26 78.19 209. D(H 31,C 7,C 6,C 18) 74.76 0.000115 0.07 74.83 210. D(H 30,C 7,C 6,C 5) -42.34 0.000111 0.26 -42.08 211. D(C 15,C 8,C 6,C 7) 94.81 0.000268 0.02 94.83 212. D(C 15,C 8,C 6,C 5) -147.75 0.000213 -0.11 -147.86 213. D(C 9,C 8,C 6,C 18) 153.80 -0.000068 -0.35 153.44 214. D(C 9,C 8,C 6,C 7) -87.07 -0.000092 -0.54 -87.61 215. D(C 9,C 8,C 6,C 5) 30.38 -0.000146 -0.67 29.71 216. D(C 15,C 8,C 6,C 18) -24.33 0.000292 0.20 -24.12 217. D(H 33,C 9,C 8,H 45) -164.28 0.000043 0.39 -163.89 218. D(H 33,C 9,C 8,C 15) -114.57 -0.000293 -0.92 -115.49 219. D(H 33,C 9,C 8,C 6) 67.28 0.000058 -0.38 66.91 220. D(C 10,C 9,C 8,H 45) -42.00 0.000045 0.41 -41.59 221. D(C 10,C 9,C 8,C 15) 7.71 -0.000291 -0.91 6.81 222. D(C 10,C 9,C 8,C 6) -170.44 0.000060 -0.36 -170.80 223. D(H 35,C 10,C 9,H 33) -166.60 0.000031 0.04 -166.56 224. D(H 35,C 10,C 9,C 8) 74.37 0.000137 0.06 74.42 225. D(C 11,C 10,C 9,H 34) -171.09 0.000028 -0.01 -171.10 226. D(C 11,C 10,C 9,H 33) 71.72 -0.000003 0.07 71.78 227. D(C 11,C 10,C 9,C 8) -47.31 0.000103 0.08 -47.23 228. D(H 35,C 10,C 9,H 34) -49.41 0.000061 -0.03 -49.44 229. D(H 37,C 11,C 10,H 35) -177.71 0.000123 0.14 -177.57 230. D(H 37,C 11,C 10,C 9) -56.77 0.000013 0.13 -56.64 231. D(H 37,C 11,C 10,H 36) 64.27 0.000067 0.11 64.37 232. D(C 12,C 11,C 10,H 36) -174.84 -0.000003 0.10 -174.74 233. D(C 12,C 11,C 10,H 35) -56.82 0.000054 0.14 -56.68 234. D(C 12,C 11,C 10,C 9) 64.12 -0.000056 0.13 64.24 235. D(C 14,C 12,C 11,H 38) -40.51 0.000094 0.24 -40.28 236. D(C 14,C 12,C 11,H 37) -156.14 0.000064 0.23 -155.91 237. D(C 14,C 12,C 11,C 10) 83.25 0.000043 0.26 83.51 238. D(C 13,C 12,C 11,H 38) 78.69 0.000042 0.23 78.92 239. D(C 13,C 12,C 11,H 37) -36.94 0.000012 0.22 -36.72 240. D(C 13,C 12,C 11,C 10) -157.55 -0.000009 0.25 -157.30 241. D(H 40,C 13,C 12,C 15) -48.22 0.000057 0.01 -48.21 242. D(H 40,C 13,C 12,C 14) -167.68 -0.000040 0.03 -167.64 243. D(H 40,C 13,C 12,C 11) 72.18 -0.000066 0.06 72.25 244. D(H 39,C 13,C 12,C 15) 75.08 0.000019 -0.01 75.07 245. D(H 39,C 13,C 12,C 14) -44.38 -0.000078 0.01 -44.36 246. D(H 39,C 13,C 12,C 11) -164.52 -0.000104 0.04 -164.47 247. D(H 43,C 14,C 12,C 15) 67.28 -0.000012 0.01 67.29 248. D(H 43,C 14,C 12,C 13) -173.77 0.000047 0.14 -173.63 249. D(H 43,C 14,C 12,C 11) -55.82 0.000043 0.14 -55.68 250. D(H 42,C 14,C 12,C 15) -54.33 0.000042 0.06 -54.27 251. D(H 42,C 14,C 12,C 13) 64.62 0.000102 0.19 64.81 252. D(H 42,C 14,C 12,C 11) -177.43 0.000098 0.19 -177.24 253. D(C 16,C 15,C 12,C 14) 67.82 -0.000077 0.39 68.21 254. D(C 16,C 15,C 12,C 13) -51.51 -0.000070 0.35 -51.16 255. D(C 8,C 15,C 12,C 14) -124.80 -0.000207 -1.11 -125.90 256. D(C 8,C 15,C 12,C 13) 115.87 -0.000200 -1.14 114.73 257. D(C 8,C 15,C 12,C 11) -2.00 -0.000158 -1.23 -3.23 258. D(C 16,C 15,C 8,H 45) -94.95 -0.000029 -1.00 -95.95 259. D(C 16,C 15,C 8,C 9) -175.21 0.000200 -0.03 -175.23 260. D(C 16,C 15,C 8,C 6) 2.89 -0.000163 -0.59 2.30 261. D(C 16,C 15,C 12,C 11) -169.38 -0.000028 0.26 -169.12 262. D(C 12,C 15,C 8,H 45) 98.30 0.000168 0.57 98.87 263. D(C 12,C 15,C 8,C 9) 18.04 0.000398 1.54 19.58 264. D(C 12,C 15,C 8,C 6) -163.86 0.000035 0.98 -162.88 265. D(H 46,C 16,C 15,H 45) 39.07 -0.000225 -1.31 37.76 266. D(H 46,C 16,C 15,C 12) -80.52 -0.000410 -0.76 -81.27 267. D(H 46,C 16,C 15,C 8) 112.01 -0.000299 0.74 112.75 268. D(C 17,C 16,C 15,H 45) -83.22 -0.000081 -1.32 -84.53 269. D(C 17,C 16,C 15,C 12) 157.19 -0.000266 -0.76 156.43 270. D(C 17,C 16,C 15,C 8) -10.28 -0.000155 0.74 -9.55 271. D(H 48,C 17,C 16,H 47) 40.28 0.000111 -0.42 39.85 272. D(H 48,C 17,C 16,H 46) 156.29 0.000070 -0.49 155.80 273. D(H 48,C 17,C 16,C 15) -82.65 0.000191 -0.49 -83.14 274. D(C 18,C 17,C 16,H 47) 162.30 0.000130 -0.43 161.87 275. D(C 18,C 17,C 16,H 46) -81.68 0.000089 -0.50 -82.18 276. D(C 18,C 17,C 16,C 15) 39.38 0.000210 -0.49 38.88 277. D(C 19,C 18,C 17,H 49) 50.91 -0.000095 0.16 51.07 278. D(C 19,C 18,C 17,H 48) -65.59 -0.000134 0.26 -65.32 279. D(C 19,C 18,C 17,C 16) 171.80 -0.000116 0.23 172.04 280. D(C 6,C 18,C 17,H 49) 177.14 -0.000053 0.09 177.23 281. D(C 6,C 18,C 17,H 48) 60.64 -0.000092 0.19 60.84 282. D(C 6,C 18,C 17,C 16) -61.97 -0.000074 0.17 -61.80 283. D(C 19,C 18,C 6,C 8) 179.98 -0.000167 -0.09 179.89 284. D(C 19,C 18,C 6,C 7) 67.79 0.000054 0.26 68.04 285. D(C 19,C 18,C 6,C 5) -53.95 0.000039 0.22 -53.73 286. D(C 17,C 18,C 6,C 8) 53.68 -0.000122 0.00 53.68 287. D(C 17,C 18,C 6,C 7) -58.51 0.000099 0.35 -58.17 288. D(C 17,C 18,C 6,C 5) 179.75 0.000084 0.31 180.06 289. D(C 2,C 19,C 18,H 50) -61.24 0.000005 -0.12 -61.36 290. D(C 2,C 19,C 18,C 17) -179.58 0.000013 -0.17 -179.75 291. D(C 2,C 19,C 18,C 6) 54.94 0.000003 -0.12 54.83 292. D(H 51,C 19,C 2,C 4) 70.88 0.000023 -0.10 70.79 293. D(H 51,C 19,C 2,C 3) -167.54 0.000016 -0.09 -167.62 294. D(H 51,C 19,C 2,C 1) -49.03 0.000099 -0.03 -49.06 295. D(C 18,C 19,C 2,C 4) -52.30 -0.000004 -0.09 -52.40 296. D(C 18,C 19,C 2,C 3) 69.28 -0.000011 -0.08 69.19 297. D(H 51,C 19,C 18,C 6) -68.06 -0.000020 -0.10 -68.16 298. D(C 18,C 19,C 2,C 1) -172.21 0.000071 -0.03 -172.24 299. D(H 51,C 19,C 18,H 50) 175.75 -0.000018 -0.10 175.65 300. D(H 51,C 19,C 18,C 17) 57.42 -0.000011 -0.16 57.26 301. D(C 8,H 45,C 15,C 16) 117.75 0.000077 0.12 117.87 302. D(C 8,H 45,C 15,C 12) -117.63 -0.000165 -0.20 -117.83 303. D(C 15,H 45,C 8,C 9) 119.09 0.000001 0.26 119.35 304. D(C 15,H 45,C 8,C 6) -110.49 -0.000032 0.65 -109.85 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 7.000 %) Internal coordinates : 0.000 s ( 0.157 %) B/P matrices and projection : 0.012 s (37.243 %) Hessian update/contruction : 0.002 s ( 5.312 %) Making the step : 0.012 s (38.086 %) Converting the step to Cartesian: 0.001 s ( 2.672 %) Storing new data : 0.000 s ( 0.145 %) Checking convergence : 0.000 s ( 0.173 %) Final printing : 0.003 s ( 9.203 %) Total time : 0.032 s Time for energy+gradient : 71.591 s Time for complete geometry iter : 71.836 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 26 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.648878 -0.207842 -1.317490 C 4.512849 -0.900978 -1.354067 C 3.302898 -0.657617 -0.464312 C 3.611536 -1.217677 0.935281 C 2.982043 0.847063 -0.390262 C 1.661499 1.157431 0.316778 C 0.467281 0.441717 -0.345476 C 0.206828 1.048427 -1.759997 C -0.854945 0.717738 0.323460 C -1.050518 2.032582 1.009445 C -2.323210 2.129271 1.835301 C -3.491154 1.611851 1.016892 C -3.362579 0.116637 0.677914 C -4.227681 -0.145327 -0.568451 C -3.870069 -0.749141 1.838776 C -1.890096 -0.263270 0.355289 C -1.675784 -1.657762 -0.244842 C -0.397313 -1.824044 -1.057993 C 0.759218 -1.078922 -0.408167 C 2.094845 -1.381219 -1.085835 H 5.797277 0.633858 -0.635043 H 6.483806 -0.460327 -1.972858 H 4.431438 -1.740002 -2.055058 H 3.868390 -2.285007 0.872601 H 2.767828 -1.115305 1.634639 H 4.475097 -0.693485 1.367961 H 3.790740 1.376421 0.134427 H 2.962779 1.258469 -1.412192 H 1.507908 2.246128 0.305328 H 1.722875 0.851652 1.375006 H 0.294639 2.143083 -1.732569 H -0.782296 0.790254 -2.163700 H 0.960818 0.668163 -2.460867 H -1.042390 2.786973 0.199551 H -0.155343 2.247645 1.609525 H -2.206662 1.546957 2.765326 H -2.480294 3.170632 2.143275 H -3.545450 2.190248 0.078889 H -4.446167 1.769513 1.537686 H -4.424876 -1.211608 -0.735523 H -3.774369 0.281479 -1.476610 H -5.200457 0.344558 -0.420785 H -3.740070 -1.821171 1.632398 H -3.353600 -0.513481 2.782088 H -4.943581 -0.569857 1.990097 H -1.275160 -0.259091 1.380877 H -1.678660 -2.377382 0.588328 H -2.550555 -1.907299 -0.854204 H -0.540366 -1.462243 -2.087676 H -0.157540 -2.893032 -1.140788 H 0.835036 -1.420012 0.642076 H 2.031151 -1.125888 -2.157383 H 2.263529 -2.469761 -1.047068 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.674832 -0.392765 -2.489695 1 C 6.0000 0 12.011 8.528049 -1.702601 -2.558817 2 C 6.0000 0 12.011 6.241574 -1.242716 -0.877422 3 C 6.0000 0 12.011 6.824814 -2.301076 1.767425 4 C 6.0000 0 12.011 5.635244 1.600716 -0.737489 5 C 6.0000 0 12.011 3.139778 2.187227 0.598624 6 C 6.0000 0 12.011 0.883033 0.834724 -0.652854 7 C 6.0000 0 12.011 0.390848 1.981240 -3.325912 8 C 6.0000 0 12.011 -1.615612 1.356328 0.611250 9 C 6.0000 0 12.011 -1.985192 3.841024 1.907575 10 C 6.0000 0 12.011 -4.390230 4.023739 3.468216 11 C 6.0000 0 12.011 -6.597324 3.045957 1.921647 12 C 6.0000 0 12.011 -6.354353 0.220412 1.281072 13 C 6.0000 0 12.011 -7.989160 -0.274628 -1.074217 14 C 6.0000 0 12.011 -7.313370 -1.415670 3.474783 15 C 6.0000 0 12.011 -3.571764 -0.497508 0.671399 16 C 6.0000 0 12.011 -3.166774 -3.132717 -0.462684 17 C 6.0000 0 12.011 -0.750813 -3.446943 -1.999316 18 C 6.0000 0 12.011 1.434714 -2.038868 -0.771324 19 C 6.0000 0 12.011 3.958684 -2.610126 -2.051930 20 H 1.0000 0 1.008 10.955265 1.197818 -1.200057 21 H 1.0000 0 1.008 12.252618 -0.869892 -3.728161 22 H 1.0000 0 1.008 8.374205 -3.288128 -3.883496 23 H 1.0000 0 1.008 7.310197 -4.318038 1.648978 24 H 1.0000 0 1.008 5.230436 -2.107620 3.089021 25 H 1.0000 0 1.008 8.456708 -1.310496 2.585071 26 H 1.0000 0 1.008 7.163461 2.601059 0.254030 27 H 1.0000 0 1.008 5.598840 2.378162 -2.668657 28 H 1.0000 0 1.008 2.849534 4.244566 0.576986 29 H 1.0000 0 1.008 3.255762 1.609389 2.598384 30 H 1.0000 0 1.008 0.556788 4.049840 -3.274080 31 H 1.0000 0 1.008 -1.478326 1.493363 -4.088801 32 H 1.0000 0 1.008 1.815684 1.262645 -4.650365 33 H 1.0000 0 1.008 -1.969832 5.266616 0.377096 34 H 1.0000 0 1.008 -0.293556 4.247434 3.041562 35 H 1.0000 0 1.008 -4.169987 2.923325 5.225708 36 H 1.0000 0 1.008 -4.687077 5.991626 4.050203 37 H 1.0000 0 1.008 -6.699930 4.138970 0.149079 38 H 1.0000 0 1.008 -8.402038 3.343895 2.905806 39 H 1.0000 0 1.008 -8.361803 -2.289608 -1.389937 40 H 1.0000 0 1.008 -7.132523 0.531918 -2.790388 41 H 1.0000 0 1.008 -9.827440 0.651120 -0.795169 42 H 1.0000 0 1.008 -7.067707 -3.441514 3.084786 43 H 1.0000 0 1.008 -6.337386 -0.970339 5.257385 44 H 1.0000 0 1.008 -9.342014 -1.076874 3.760738 45 H 1.0000 0 1.008 -2.409703 -0.489611 2.609480 46 H 1.0000 0 1.008 -3.172208 -4.492601 1.111778 47 H 1.0000 0 1.008 -4.819851 -3.604273 -1.614211 48 H 1.0000 0 1.008 -1.021144 -2.763239 -3.945135 49 H 1.0000 0 1.008 -0.297708 -5.467039 -2.155777 50 H 1.0000 0 1.008 1.577989 -2.683433 1.213348 51 H 1.0000 0 1.008 3.838319 -2.127619 -4.076863 52 H 1.0000 0 1.008 4.277451 -4.667171 -1.978671 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331291288508 0.00000000 0.00000000 C 2 1 0 1.521469625199 125.39884393 0.00000000 C 3 2 1 1.538760397886 108.31161795 284.10912112 C 3 2 1 1.540289934201 110.48884831 45.52755435 C 5 3 2 1.529728837853 113.59341469 171.56679104 C 6 5 3 1.541746356253 112.08254968 303.06093060 C 7 6 5 1.561026652195 109.75789349 291.74011903 C 7 6 5 1.507296760959 113.81839982 179.84037517 C 9 7 6 1.495874670438 118.63116561 29.73154885 C 10 9 7 1.520240237569 114.48645791 189.19938497 C 11 10 9 1.517105838300 109.25339007 312.74924491 C 12 11 10 1.538538746471 112.70412048 64.22302635 C 13 12 11 1.539627748716 107.26293530 202.69177172 C 13 12 11 1.534509075111 110.73233530 83.49759184 C 9 7 6 1.426508654672 121.36743972 212.12384112 C 16 9 7 1.533197913049 121.01867422 2.36486686 C 17 16 9 1.524254864230 115.16820857 350.35647430 C 18 17 16 1.521526343007 110.87200018 38.93028843 C 19 18 17 1.527912660462 112.21841461 172.03965377 H 1 2 3 1.093716365177 122.24942583 358.61852936 H 1 2 3 1.091036667773 121.06621687 178.40117679 H 2 1 3 1.096347178174 118.64492274 181.94923180 H 4 3 2 1.099589144537 110.38311011 302.93110945 H 4 3 2 1.100648235170 112.97525233 182.16142366 H 4 3 2 1.098966426581 110.00549881 61.48627764 H 5 3 2 1.099777705227 109.87472604 293.25201321 H 5 3 2 1.101801744517 108.89374947 48.94208995 H 6 5 3 1.099537313854 108.46118180 181.04217279 H 6 5 3 1.103228609217 109.82122541 64.44103275 H 8 7 6 1.098514823959 110.56888256 317.92159983 H 8 7 6 1.099088992577 113.05989409 196.21105869 H 8 7 6 1.097415827251 109.23283762 76.43945473 H 10 9 7 1.106842439572 105.22278903 66.90725119 H 10 9 7 1.098947744608 108.41677944 314.89421892 H 11 10 9 1.103457935581 109.62561650 74.41037740 H 11 10 9 1.097249499885 109.43199503 190.53613327 H 12 11 10 1.103331655348 108.52466920 303.34619806 H 12 11 10 1.099152123478 111.36895038 186.36413291 H 14 13 12 1.097157671748 112.93089436 195.52521714 H 14 13 12 1.101093388125 111.74021487 72.24488596 H 14 13 12 1.099129532498 108.22226217 313.94842559 H 15 13 12 1.099427470054 111.65604814 182.75976157 H 15 13 12 1.100959828175 111.85563686 304.31794387 H 15 13 12 1.098848809353 109.58568833 63.78646317 H 16 9 7 1.195824185478 69.11924767 98.33827153 H 17 16 9 1.100922987145 107.33301349 112.62922394 H 17 16 9 1.094903787153 108.26763862 226.27106527 H 18 17 16 1.100732032784 110.74303144 276.89334391 H 18 17 16 1.098672983215 109.23193271 160.36773442 H 19 18 17 1.106842593493 107.84250993 53.88128686 H 20 19 18 1.103388623062 109.54099242 57.26278854 H 20 19 18 1.102215776899 108.27489439 302.38819550 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515775939756 0.00000000 0.00000000 C 2 1 0 2.875160912706 125.39884393 0.00000000 C 3 2 1 2.907835737728 108.31161795 284.10912112 C 3 2 1 2.910726142476 110.48884831 45.52755435 C 5 3 2 2.890768562704 113.59341469 171.56679104 C 6 5 3 2.913478381289 112.08254968 303.06093060 C 7 6 5 2.949912860401 109.75789349 291.74011903 C 7 6 5 2.848378080760 113.81839982 179.84037517 C 9 7 6 2.826793457798 118.63116561 29.73154885 C 10 9 7 2.872837706773 114.48645791 189.19938497 C 11 10 9 2.866914550559 109.25339007 312.74924491 C 12 11 10 2.907416877256 112.70412048 64.22302635 C 13 12 11 2.909474793260 107.26293530 202.69177172 C 13 12 11 2.899801901977 110.73233530 83.49759184 C 9 7 6 2.695710684998 121.36743972 212.12384112 C 16 9 7 2.897324164763 121.01867422 2.36486686 C 17 16 9 2.880424251693 115.16820857 350.35647430 C 18 17 16 2.875268093831 110.87200018 38.93028843 C 19 18 17 2.887336484824 112.21841461 172.03965377 H 1 2 3 2.066824398373 122.24942583 358.61852936 H 1 2 3 2.061760504158 121.06621687 178.40117679 H 2 1 3 2.071795914447 118.64492274 181.94923180 H 4 3 2 2.077922343008 110.38311011 302.93110945 H 4 3 2 2.079923734255 112.97525233 182.16142366 H 4 3 2 2.076745576612 110.00549881 61.48627764 H 5 3 2 2.078278671071 109.87472604 293.25201321 H 5 3 2 2.082103551013 108.89374947 48.94208995 H 6 5 3 2.077824397211 108.46118180 181.04217279 H 6 5 3 2.084799934526 109.82122541 64.44103275 H 8 7 6 2.075892171335 110.56888256 317.92159983 H 8 7 6 2.076977192779 113.05989409 196.21105869 H 8 7 6 2.073815368534 109.23283762 76.43945473 H 10 9 7 2.091629084192 105.22278903 66.90725119 H 10 9 7 2.076710272799 108.41677944 314.89421892 H 11 10 9 2.085233298551 109.62561650 74.41037740 H 11 10 9 2.073501055364 109.43199503 190.53613327 H 12 11 10 2.084994663494 108.52466920 303.34619806 H 12 11 10 2.077096492891 111.36895038 186.36413291 H 14 13 12 2.073327525335 112.93089436 195.52521714 H 14 13 12 2.080764951428 111.74021487 72.24488596 H 14 13 12 2.077053802126 108.22226217 313.94842559 H 15 13 12 2.077616822513 111.65604814 182.75976157 H 15 13 12 2.080512559700 111.85563686 304.31794387 H 15 13 12 2.076523312264 109.58568833 63.78646317 H 16 9 7 2.259780214873 69.11924767 98.33827153 H 17 16 9 2.080442940242 107.33301349 112.62922394 H 17 16 9 2.069068300712 108.26763862 226.27106527 H 18 17 16 2.080082088796 110.74303144 276.89334391 H 18 17 16 2.076191049014 109.23193271 160.36773442 H 19 18 17 2.091629375062 107.84250993 53.88128686 H 20 19 18 2.085102316872 109.54099242 57.26278854 H 20 19 18 2.082885958827 108.27489439 302.38819550 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19144 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43527 la=0 lb=0: 6645 shell pairs la=1 lb=0: 7321 shell pairs la=1 lb=1: 2042 shell pairs la=2 lb=0: 1943 shell pairs la=2 lb=1: 1049 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.379166712476 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.665e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554534 Total number of batches ... 8693 Average number of points per batch ... 63 Average number of grid points per atom ... 10463 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57783 Total number of batches ... 484 Average number of points per batch ... 119 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124923 Total number of batches ... 1004 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243050 Total number of batches ... 1924 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7707854235131890 0.00e+00 4.52e-05 2.41e-03 5.34e-03 0.700 5.6 2 -780.7708895812415903 -1.04e-04 3.98e-05 1.84e-03 4.30e-03 0.700 2.1 ***Turning on AO-DIIS*** 3 -780.7709758528299062 -8.63e-05 3.46e-05 1.28e-03 3.33e-03 0.700 2.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -780.7710430715278562 -6.72e-05 9.05e-05 3.27e-03 2.44e-03 2.0 *** Restarting incremental Fock matrix formation *** 5 -780.7712313051656565 -1.88e-04 1.35e-05 6.00e-04 1.91e-04 5.5 6 -780.7712332880487338 -1.98e-06 1.04e-05 5.26e-04 4.45e-05 3.2 7 -780.7712334872389874 -1.99e-07 3.26e-06 2.16e-04 3.13e-05 3.1 8 -780.7712336065369527 -1.19e-07 7.26e-07 3.57e-05 4.75e-06 2.7 9 -780.7712336118802341 -5.34e-09 2.95e-07 1.78e-05 2.66e-06 2.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.729 sec) Old exchange energy : -62.125261632 Eh New exchange energy : -62.125245521 Eh Exchange energy change after final integration : 0.000016110 Eh Total energy after final integration : -780.771217501 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77121750139816 Eh -21245.86495 eV Components: Nuclear Repulsion : 1735.37916671247604 Eh 47222.06785 eV Electronic Energy : -2516.15040032435627 Eh -68467.93324 eV One Electron Energy: -4479.79883868882007 Eh -121901.52375 eV Two Electron Energy: 1963.64843836446380 Eh 53433.59052 eV Virial components: Potential Energy : -1551.97979756398854 Eh -42231.51730 eV Kinetic Energy : 771.20858006259050 Eh 20985.65235 eV Virial Ratio : 2.01239954752323 DFT components: N(Alpha) : 75.999990255493 electrons N(Beta) : 75.999990255493 electrons N(Total) : 151.999980510986 electrons E(XC) : -58.014500370960 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.3433e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.7844e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.9518e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.4391e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.6591e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.8808e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 37 sec Finished LeanSCF after 39.3 sec Maximum memory used throughout the entire LEANSCF-calculation: 102.7 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1600, 0.0014, -0.0523) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.771217501398 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.6 sec) XC gradient ... done ( 5.2 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000351581 -0.000589514 0.000629850 2 C : -0.000151401 0.000380758 -0.000408833 3 C : 0.000129659 -0.000542265 0.000427556 4 C : 0.000157703 0.000431543 0.000126104 5 C : -0.000318063 0.000005000 -0.000423561 6 C : 0.000030047 0.000107713 0.000020673 7 C : -0.000155448 -0.000396864 0.000932051 8 C : -0.000443953 0.000040673 -0.000048698 9 C : -0.002329141 -0.001967344 -0.000110012 10 C : -0.000212542 -0.001176188 0.000593367 11 C : -0.000058047 0.000053603 -0.000176007 12 C : 0.000073400 -0.000246196 -0.000182640 13 C : -0.000139041 -0.000047712 -0.000544568 14 C : -0.000093425 0.000166938 0.000228024 15 C : -0.000228888 0.000179948 -0.000306163 16 C : 0.004054036 0.002443148 0.004303869 17 C : -0.000594951 -0.000803877 0.000237542 18 C : -0.000467200 -0.000142768 -0.000364248 19 C : 0.000015078 0.000091488 0.000183844 20 C : 0.000044317 -0.000216393 0.000233232 21 H : -0.000007281 -0.000018239 0.000089186 22 H : -0.000016465 0.000035223 -0.000030767 23 H : -0.000292744 0.000456863 -0.000550300 24 H : -0.000036583 0.000006271 -0.000007944 25 H : 0.000034979 0.000049534 0.000013931 26 H : -0.000005926 0.000000996 0.000007277 27 H : 0.000069564 0.000000055 -0.000056454 28 H : 0.000007115 0.000015621 -0.000002989 29 H : -0.000017420 0.000005897 0.000038293 30 H : 0.000044619 -0.000047083 -0.000047080 31 H : 0.000179360 -0.000014790 -0.000055307 32 H : -0.000030610 0.000143083 0.000071440 33 H : 0.000023630 -0.000041618 0.000070690 34 H : 0.000092506 0.000047005 -0.000161175 35 H : 0.000100185 -0.000058748 -0.000009581 36 H : 0.000210690 0.000082000 0.000056366 37 H : -0.000025927 -0.000023878 0.000089805 38 H : -0.000018883 -0.000121552 -0.000111134 39 H : 0.000029378 -0.000009159 0.000054851 40 H : 0.000035662 -0.000013732 -0.000035244 41 H : 0.000033006 0.000038566 0.000034434 42 H : -0.000048696 -0.000068753 -0.000070925 43 H : 0.000116011 -0.000034615 -0.000022330 44 H : -0.000014788 0.000056394 0.000021139 45 H : -0.000031568 -0.000059903 0.000065648 46 H : -0.000925108 0.001740000 -0.004512415 47 H : 0.000652164 0.000016339 -0.000109654 48 H : 0.000138094 -0.000152959 -0.000111773 49 H : -0.000063053 0.000187215 0.000078612 50 H : 0.000069689 0.000035930 -0.000120956 51 H : 0.000009455 0.000055527 -0.000020216 52 H : 0.000042111 -0.000083916 -0.000010340 53 H : -0.000016888 0.000004737 0.000003533 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000001 Difference to rotation invariance: : -0.0002582547 0.0000839715 0.0004723866 Norm of the Cartesian gradient ... 0.0091371413 RMS gradient ... 0.0007246224 MAX gradient ... 0.0045124150 ------- TIMINGS ------- Total SCF gradient time .... 23.606 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.150 sec ( 0.6%) RI-J Coulomb gradient .... 0.691 sec ( 2.9%) COSX gradient .... 17.565 sec ( 74.4%) XC gradient .... 5.198 sec ( 22.0%) Maximum memory used throughout the entire SCFGRAD-calculation: 108.9 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Dipole integrals ... NO 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... YES ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1600, 0.0014, -0.0523) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Geometrical perturbation right hand sides ----------------------- GEOMETRIC PERTURBATIONS (53 nuclei) ----------------------- MaxCore ... 3000 MB Number of batches ... 1 BATCH 0: Atoms 0 - 52 (159 perturbations) => H(core) and overlap derivative integrals ... done ( 0.4 sec) => Making and storing internal U-coefficients ... done ( 0.0 sec) => RI-J derivative integrals ... done ( 7.6 sec) => RI-J response operators ... done ( 1.7 sec) => Chain of spheres derivative integrals ... done ( 59.9 sec) => Chain of spheres response operator ... done ( 110.3 sec) => XC derivative integrals ... done ( 137.9 sec) => XC response operators ... done ( 77.3 sec) => Completing and storing right hand sides ... done ( 0.0 sec) => Total time for right hand sides = 396.8 sec geometrical perturbations done (396.8 sec) Property integrals calculated in 396.8 sec Maximum memory used throughout the entire PROPINT-calculation: 1363.4 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... 0.160005 0.001438 -0.052289 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... YES ( 159 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 159 Total number of imaginary perturbations ... 0 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 Using XC Grid ... (5_tsopt.grid_cpscf.tmp) Recalculating density on grid ... (5_tsopt.grho_cpscf0.tmp) done Calculating the xc-kernel ... (5_tsopt.fxc_cpscf0.tmp) done ********************** * REAL PERTURBATIONS * ********************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 445 Dimension of the CPSCF-problem ... 28044 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 159 Perturbation type ... REAL ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 1.3652e-01 ( 46.6 sec 0/159 done) ITERATION 1: ||err||_max = 2.6599e-02 ( 50.4 sec 0/159 done) ITERATION 2: ||err||_max = 1.1245e-02 ( 51.6 sec 0/159 done) ITERATION 3: ||err||_max = 3.4872e-03 ( 51.8 sec 0/159 done) ITERATION 4: ||err||_max = 1.1105e-03 ( 51.5 sec 25/159 done) ITERATION 5: ||err||_max = 4.2493e-04 ( 44.2 sec 89/159 done) ITERATION 6: ||err||_max = 1.2968e-04 ( 24.5 sec 156/159 done) ITERATION 7: ||err||_max = 4.4062e-05 ( 2.3 sec 159/159 done) CP-SCF equations solved in 323.1 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1482.3 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.160005 0.001438 -0.052289 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 ... YES IR spectrum ... YES VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO ----------- SCF HESSIAN ----------- Occupied/Occupied contributions to the Hessian: => Occupied/Occupied contributions ... done ( 0.0 sec) Perturbed density contributions to the Hessian: => Perturbed density contributions ... done ( 0.1 sec) Explicit contributions to the Hessian: => Nuclear repulsion Hessian ... done ( 0.0 sec) => HCore and overlap Hessian ... done ( 15.7 sec) => RI-J Hessian ... done ( 7.9 sec) => COSX Hessian ... done (213.6 sec) => XC-Hessian ... done ( 67.3 sec) => Explicit contributions done Dipole derivatives ... done ( 0.1 sec) Mass weighting the Hessian ... done Calculating normal modes ... done Scaling frequencies ... done ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -141.74 cm**-1 ***imaginary mode*** 7: -78.40 cm**-1 ***imaginary mode*** 8: 36.90 cm**-1 9: 58.60 cm**-1 10: 68.67 cm**-1 11: 125.88 cm**-1 12: 131.99 cm**-1 13: 167.74 cm**-1 14: 208.05 cm**-1 15: 222.10 cm**-1 16: 232.85 cm**-1 17: 236.70 cm**-1 18: 246.88 cm**-1 19: 253.15 cm**-1 20: 259.37 cm**-1 21: 273.69 cm**-1 22: 277.88 cm**-1 23: 301.24 cm**-1 24: 315.09 cm**-1 25: 319.63 cm**-1 26: 340.53 cm**-1 27: 353.76 cm**-1 28: 375.30 cm**-1 29: 385.36 cm**-1 30: 400.84 cm**-1 31: 411.90 cm**-1 32: 433.22 cm**-1 33: 461.84 cm**-1 34: 467.06 cm**-1 35: 481.20 cm**-1 36: 503.93 cm**-1 37: 521.65 cm**-1 38: 528.31 cm**-1 39: 576.22 cm**-1 40: 580.27 cm**-1 41: 635.70 cm**-1 42: 649.07 cm**-1 43: 684.30 cm**-1 44: 732.09 cm**-1 45: 747.19 cm**-1 46: 756.34 cm**-1 47: 819.12 cm**-1 48: 827.03 cm**-1 49: 834.10 cm**-1 50: 864.64 cm**-1 51: 895.16 cm**-1 52: 905.18 cm**-1 53: 917.61 cm**-1 54: 924.91 cm**-1 55: 943.90 cm**-1 56: 950.51 cm**-1 57: 953.88 cm**-1 58: 974.87 cm**-1 59: 977.02 cm**-1 60: 981.87 cm**-1 61: 988.04 cm**-1 62: 996.24 cm**-1 63: 1002.50 cm**-1 64: 1019.47 cm**-1 65: 1026.51 cm**-1 66: 1031.47 cm**-1 67: 1033.67 cm**-1 68: 1047.99 cm**-1 69: 1058.87 cm**-1 70: 1069.91 cm**-1 71: 1080.99 cm**-1 72: 1090.82 cm**-1 73: 1113.23 cm**-1 74: 1132.93 cm**-1 75: 1140.91 cm**-1 76: 1150.81 cm**-1 77: 1169.05 cm**-1 78: 1180.25 cm**-1 79: 1187.78 cm**-1 80: 1194.01 cm**-1 81: 1211.93 cm**-1 82: 1224.69 cm**-1 83: 1236.70 cm**-1 84: 1241.05 cm**-1 85: 1249.86 cm**-1 86: 1254.17 cm**-1 87: 1277.88 cm**-1 88: 1281.70 cm**-1 89: 1300.42 cm**-1 90: 1301.56 cm**-1 91: 1311.09 cm**-1 92: 1317.83 cm**-1 93: 1329.12 cm**-1 94: 1355.96 cm**-1 95: 1362.82 cm**-1 96: 1367.97 cm**-1 97: 1373.05 cm**-1 98: 1376.10 cm**-1 99: 1382.41 cm**-1 100: 1384.16 cm**-1 101: 1388.69 cm**-1 102: 1393.26 cm**-1 103: 1396.10 cm**-1 104: 1403.23 cm**-1 105: 1411.50 cm**-1 106: 1415.46 cm**-1 107: 1420.81 cm**-1 108: 1429.37 cm**-1 109: 1444.30 cm**-1 110: 1448.51 cm**-1 111: 1450.93 cm**-1 112: 1455.18 cm**-1 113: 1459.55 cm**-1 114: 1464.86 cm**-1 115: 1467.29 cm**-1 116: 1470.82 cm**-1 117: 1473.50 cm**-1 118: 1477.39 cm**-1 119: 1477.77 cm**-1 120: 1479.65 cm**-1 121: 1481.64 cm**-1 122: 1488.42 cm**-1 123: 1493.59 cm**-1 124: 1517.39 cm**-1 125: 1751.12 cm**-1 126: 2454.66 cm**-1 127: 3023.66 cm**-1 128: 3045.83 cm**-1 129: 3056.34 cm**-1 130: 3057.34 cm**-1 131: 3057.80 cm**-1 132: 3060.13 cm**-1 133: 3062.65 cm**-1 134: 3063.22 cm**-1 135: 3070.32 cm**-1 136: 3073.02 cm**-1 137: 3077.26 cm**-1 138: 3087.08 cm**-1 139: 3090.25 cm**-1 140: 3108.02 cm**-1 141: 3125.62 cm**-1 142: 3133.36 cm**-1 143: 3136.48 cm**-1 144: 3139.39 cm**-1 145: 3143.13 cm**-1 146: 3148.94 cm**-1 147: 3151.82 cm**-1 148: 3153.35 cm**-1 149: 3155.17 cm**-1 150: 3161.85 cm**-1 151: 3162.57 cm**-1 152: 3165.91 cm**-1 153: 3166.51 cm**-1 154: 3172.41 cm**-1 155: 3172.64 cm**-1 156: 3184.05 cm**-1 157: 3188.69 cm**-1 158: 3271.32 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 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-0.000540 155 -0.013827 0.008565 0.000989 -0.011226 -0.008958 0.002246 156 -0.001094 0.000570 0.000035 -0.000100 -0.000924 0.000364 157 -0.006464 -0.010689 -0.000359 0.003245 -0.002102 -0.001203 158 0.000429 -0.001140 0.000022 -0.000170 0.000230 -0.000025 156 157 158 0 0.000288 0.000004 -0.046945 1 0.000233 0.000008 0.051592 2 0.000071 0.000003 0.070551 3 -0.000091 0.000000 0.001920 4 -0.000270 -0.000005 0.005991 5 -0.000219 -0.000007 0.004345 6 0.000010 0.000005 0.000438 7 -0.000035 -0.000004 0.000103 8 0.000064 0.000007 -0.000215 9 0.000126 0.000132 0.000003 10 0.000110 -0.000017 0.000045 11 -0.000015 -0.000056 0.000027 12 0.001069 0.000023 0.000805 13 -0.000716 -0.000008 0.000406 14 0.004264 0.000069 0.000780 15 0.000050 0.000010 0.000003 16 0.000434 -0.000007 -0.000064 17 0.000123 -0.000009 0.000001 18 -0.000281 -0.000021 -0.000023 19 0.000190 -0.000063 0.000003 20 -0.000051 0.000087 0.000012 21 -0.061840 -0.001542 0.000030 22 0.056946 0.000863 0.000002 23 0.039133 0.000713 -0.000006 24 -0.000292 0.000095 0.000000 25 0.000108 0.000372 -0.000004 26 0.000053 -0.000043 -0.000012 27 -0.000122 -0.000139 -0.000001 28 -0.000046 -0.000016 0.000002 29 -0.000143 -0.000196 -0.000002 30 -0.000009 0.000102 0.000001 31 0.000097 -0.000166 -0.000001 32 -0.000027 0.000176 -0.000001 33 0.000060 -0.000828 0.000002 34 0.000044 0.000015 -0.000001 35 -0.000122 0.000929 0.000000 36 -0.000018 -0.000018 0.000001 37 0.000037 -0.000646 -0.000002 38 0.000056 0.000145 0.000000 39 0.000022 -0.000159 0.000000 40 0.001709 -0.043020 0.000002 41 -0.000137 0.002002 0.000002 42 -0.000145 -0.001108 0.000002 43 0.000162 0.002705 0.000002 44 0.000066 0.000868 0.000002 45 0.000102 0.000029 0.000001 46 0.000126 -0.000078 0.000002 47 -0.000156 -0.000303 0.000009 48 0.000943 -0.055837 0.000001 49 0.000215 -0.003519 0.000001 50 0.000752 -0.053649 0.000000 51 -0.000548 -0.000652 0.000001 52 0.001640 0.003515 0.000005 53 -0.002244 -0.004526 0.000007 54 0.000037 0.000454 -0.000005 55 -0.000061 0.000246 -0.000005 56 0.000386 -0.000343 0.000010 57 0.000286 0.000018 -0.000001 58 -0.001447 0.000036 0.000007 59 0.003207 0.000032 0.000017 60 -0.000461 -0.000009 -0.080616 61 -0.003154 -0.000079 -0.445392 62 -0.002585 -0.000066 -0.358657 63 -0.002136 -0.000021 0.618758 64 0.000679 0.000007 -0.185178 65 0.001743 0.000017 -0.483679 66 0.000399 0.000004 -0.006804 67 0.002906 0.000063 -0.055851 68 0.002302 0.000052 -0.046043 69 0.000070 -0.000073 -0.000069 70 -0.000172 0.000408 -0.000720 71 -0.000080 0.000023 0.000074 72 -0.000498 -0.001057 0.000583 73 0.000064 0.000142 0.000028 74 0.000482 0.000843 -0.000806 75 -0.001406 -0.000472 0.000464 76 -0.000835 -0.000312 0.000372 77 -0.000687 -0.000224 -0.000490 78 -0.013979 -0.000265 -0.010400 79 -0.008999 -0.000164 -0.006382 80 -0.008943 -0.000172 -0.006609 81 -0.002306 -0.000043 0.000383 82 0.016638 0.000276 0.001460 83 -0.044418 -0.000725 -0.002934 84 -0.000194 -0.000040 0.000067 85 -0.006501 -0.000011 0.000098 86 -0.000465 -0.000006 -0.000065 87 0.000577 0.000028 -0.000028 88 -0.000782 -0.000052 0.000042 89 0.001196 0.000146 -0.000157 90 -0.045874 -0.000551 0.000028 91 -0.445280 -0.005593 -0.000086 92 -0.013308 0.000014 -0.000003 93 0.197500 0.006541 -0.000239 94 0.064677 0.001853 -0.000064 95 0.087177 0.002781 -0.000101 96 0.593968 0.012108 -0.000174 97 -0.299732 -0.006361 0.000128 98 -0.539374 -0.010954 0.000189 99 0.000579 0.000044 0.000009 100 -0.002570 0.000720 -0.000029 101 0.000432 -0.000089 0.000032 102 0.001074 0.001129 0.000023 103 0.000206 0.000048 -0.000007 104 0.000532 0.000691 -0.000016 105 -0.000002 -0.000593 -0.000002 106 -0.000494 0.001287 -0.000004 107 0.000890 -0.002415 0.000007 108 0.000112 -0.000240 -0.000003 109 -0.000937 0.000809 0.000009 110 -0.000299 0.000163 0.000004 111 0.000126 -0.000170 0.000003 112 -0.000653 0.004493 -0.000001 113 0.000912 -0.005324 0.000000 114 -0.000755 0.009877 -0.000034 115 0.000046 -0.001536 0.000002 116 0.000430 -0.005351 0.000017 117 -0.002592 0.062210 -0.000005 118 -0.016103 0.415070 -0.000030 119 -0.002419 0.063092 -0.000004 120 -0.002575 0.057005 0.000002 121 -0.002035 0.045588 -0.000001 122 0.004871 -0.108577 0.000005 123 0.005666 -0.136831 -0.000006 124 -0.002539 0.063272 0.000001 125 -0.000895 0.023391 -0.000000 126 0.000170 0.004108 0.000006 127 -0.001753 -0.028559 -0.000018 128 -0.000290 -0.007336 -0.000004 129 -0.000163 -0.002405 -0.000008 130 -0.000033 -0.000103 -0.000004 131 -0.000221 -0.003750 -0.000021 132 0.001653 0.012689 -0.000024 133 -0.000257 -0.002240 0.000002 134 -0.000194 -0.001948 0.000007 135 0.001468 0.000675 -0.000031 136 0.000697 0.001566 -0.000021 137 0.001039 0.003723 -0.000024 138 0.000055 -0.006336 0.000006 139 0.001074 -0.154994 -0.000001 140 -0.001220 0.173041 -0.000005 141 -0.011799 0.678828 -0.000014 142 -0.003214 0.181643 -0.000007 143 -0.008208 0.467186 -0.000011 144 0.003177 0.006539 -0.000023 145 -0.011680 -0.017892 0.000037 146 0.027849 0.053314 -0.000070 147 0.002575 0.004439 0.000006 148 -0.010957 -0.023878 -0.000100 149 -0.000837 -0.001100 -0.000004 150 0.000014 0.001254 0.000028 151 -0.000845 -0.000944 0.000070 152 -0.000358 0.004159 -0.000243 153 -0.004157 -0.000365 -0.000256 154 0.014432 0.000115 0.000113 155 -0.042386 0.000045 -0.000380 156 -0.001151 0.000154 -0.000133 157 0.009422 -0.000510 -0.000584 158 0.000415 -0.000006 0.000032 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 8: 36.90 0.000282 1.43 0.002388 (-0.040154 -0.014225 0.023946) 9: 58.60 0.001029 5.20 0.005481 (-0.063460 -0.035016 0.015089) 10: 68.67 0.000967 4.89 0.004393 (-0.047439 -0.044152 0.013900) 11: 125.88 0.003998 20.21 0.009912 (-0.065583 -0.067740 0.031973) 12: 131.99 0.001206 6.10 0.002852 ( 0.040262 0.027605 -0.021647) 13: 167.74 0.002722 13.75 0.005064 (-0.051632 -0.046616 0.014990) 14: 208.05 0.000591 2.99 0.000887 (-0.025164 -0.014379 0.006847) 15: 222.10 0.000022 0.11 0.000031 (-0.002242 -0.002534 -0.004453) 16: 232.85 0.000009 0.04 0.000012 ( 0.002792 0.000418 0.001947) 17: 236.70 0.000316 1.59 0.000416 ( 0.019331 0.002244 -0.006104) 18: 246.88 0.002907 14.69 0.003674 (-0.047108 -0.037276 0.008099) 19: 253.15 0.000298 1.51 0.000367 (-0.017867 -0.006911 0.000600) 20: 259.37 0.001779 8.99 0.002140 ( 0.035141 0.029972 -0.002605) 21: 273.69 0.000188 0.95 0.000214 ( 0.007383 0.003319 0.012181) 22: 277.88 0.000889 4.49 0.000998 ( 0.025716 0.015812 -0.009325) 23: 301.24 0.000156 0.79 0.000161 (-0.012005 -0.003387 0.002401) 24: 315.09 0.003760 19.00 0.003724 (-0.047813 -0.037664 0.004364) 25: 319.63 0.000005 0.03 0.000005 ( 0.000775 -0.000043 0.002137) 26: 340.53 0.002164 10.93 0.001983 (-0.029412 -0.032505 0.007817) 27: 353.76 0.000914 4.62 0.000807 ( 0.015380 0.023854 -0.001036) 28: 375.30 0.000013 0.07 0.000011 (-0.003220 0.000090 0.000883) 29: 385.36 0.000391 1.97 0.000316 ( 0.015196 0.009165 -0.001164) 30: 400.84 0.001369 6.92 0.001066 (-0.027023 -0.017982 0.003520) 31: 411.90 0.000124 0.63 0.000094 (-0.008741 -0.004188 -0.000447) 32: 433.22 0.000271 1.37 0.000195 (-0.011568 -0.007838 0.000340) 33: 461.84 0.000064 0.32 0.000043 (-0.001385 0.002099 -0.006060) 34: 467.06 0.000117 0.59 0.000078 (-0.004671 -0.006807 -0.003128) 35: 481.20 0.000779 3.94 0.000505 (-0.016299 -0.014712 0.004835) 36: 503.93 0.001023 5.17 0.000634 (-0.019078 -0.016409 0.000570) 37: 521.65 0.000366 1.85 0.000219 ( 0.013533 -0.000079 -0.005994) 38: 528.31 0.001194 6.03 0.000705 (-0.025969 0.004768 0.002817) 39: 576.22 0.001241 6.27 0.000672 ( 0.021144 0.010951 -0.010240) 40: 580.27 0.000450 2.28 0.000242 (-0.011152 -0.010646 0.002114) 41: 635.70 0.001663 8.41 0.000817 ( 0.016388 0.022663 -0.005866) 42: 649.07 0.001158 5.85 0.000557 ( 0.020610 0.011464 0.000745) 43: 684.30 0.002357 11.91 0.001075 (-0.009129 0.021382 -0.023120) 44: 732.09 0.005650 28.55 0.002409 (-0.042079 -0.025185 -0.001902) 45: 747.19 0.000789 3.99 0.000330 ( 0.002436 -0.015413 0.009283) 46: 756.34 0.000807 4.08 0.000333 ( 0.015356 0.009066 -0.003869) 47: 819.12 0.000689 3.48 0.000263 ( 0.015510 -0.003906 0.002588) 48: 827.03 0.000191 0.96 0.000072 (-0.001666 -0.005956 0.005804) 49: 834.10 0.000032 0.16 0.000012 ( 0.001717 0.002712 0.001294) 50: 864.64 0.001503 7.60 0.000542 ( 0.022199 0.007045 -0.000110) 51: 895.16 0.003481 17.59 0.001213 (-0.031909 0.008895 0.010772) 52: 905.18 0.000254 1.28 0.000087 (-0.008672 0.001876 0.002950) 53: 917.61 0.000159 0.80 0.000054 ( 0.004155 0.001216 -0.005936) 54: 924.91 0.001413 7.14 0.000477 (-0.014228 0.002784 0.016331) 55: 943.90 0.001357 6.86 0.000449 ( 0.018471 -0.008261 -0.006266) 56: 950.51 0.001084 5.48 0.000356 ( 0.012862 -0.004772 -0.012955) 57: 953.88 0.000347 1.75 0.000113 ( 0.009155 -0.004890 -0.002399) 58: 974.87 0.004253 21.49 0.001361 (-0.025502 0.005225 0.026150) 59: 977.02 0.008499 42.95 0.002715 (-0.029140 0.034660 -0.025771) 60: 981.87 0.000262 1.32 0.000083 (-0.006956 0.005026 0.003088) 61: 988.04 0.000554 2.80 0.000175 ( 0.002333 0.006474 0.011297) 62: 996.24 0.003231 16.33 0.001012 (-0.027610 -0.012238 0.009996) 63: 1002.50 0.000627 3.17 0.000195 (-0.009945 -0.009580 0.002111) 64: 1019.47 0.000337 1.70 0.000103 (-0.005248 -0.008365 -0.002359) 65: 1026.51 0.000875 4.42 0.000266 ( 0.012110 -0.006643 0.008680) 66: 1031.47 0.000479 2.42 0.000145 ( 0.008259 0.003200 0.008144) 67: 1033.67 0.000548 2.77 0.000165 (-0.001742 0.012732 0.000475) 68: 1047.99 0.001276 6.45 0.000380 ( 0.011709 -0.013381 -0.007988) 69: 1058.87 0.000144 0.73 0.000043 ( 0.005609 -0.003300 -0.000413) 70: 1069.91 0.003529 17.84 0.001029 (-0.030889 -0.002842 0.008197) 71: 1080.99 0.000271 1.37 0.000078 ( 0.007383 0.003986 -0.002805) 72: 1090.82 0.000191 0.97 0.000055 ( 0.007265 -0.000796 -0.001130) 73: 1113.23 0.000189 0.95 0.000053 ( 0.004516 -0.001867 -0.005385) 74: 1132.93 0.000138 0.70 0.000038 ( 0.000472 -0.001165 -0.006047) 75: 1140.91 0.000048 0.24 0.000013 ( 0.002821 -0.001276 -0.001873) 76: 1150.81 0.001653 8.35 0.000448 (-0.019554 0.003603 0.007272) 77: 1169.05 0.000011 0.05 0.000003 (-0.001119 -0.000576 0.001123) 78: 1180.25 0.000834 4.22 0.000221 (-0.012416 -0.002501 -0.007755) 79: 1187.78 0.000288 1.45 0.000076 ( 0.006633 0.002135 0.005195) 80: 1194.01 0.000530 2.68 0.000138 (-0.006137 0.004567 0.008941) 81: 1211.93 0.000099 0.50 0.000026 ( 0.000542 -0.002303 0.004472) 82: 1224.69 0.000138 0.70 0.000035 ( 0.000428 -0.003504 0.004756) 83: 1236.70 0.000185 0.94 0.000047 (-0.000594 0.004108 0.005435) 84: 1241.05 0.000640 3.23 0.000161 ( 0.011919 -0.004344 -0.000103) 85: 1249.86 0.001023 5.17 0.000255 (-0.015476 -0.003616 -0.001698) 86: 1254.17 0.000829 4.19 0.000206 ( 0.004337 0.011195 0.007881) 87: 1277.88 0.000291 1.47 0.000071 (-0.005464 -0.002216 0.006028) 88: 1281.70 0.001016 5.13 0.000247 (-0.011879 -0.004051 0.009475) 89: 1300.42 0.000886 4.48 0.000213 (-0.014012 0.002142 0.003425) 90: 1301.56 0.000382 1.93 0.000092 (-0.006957 -0.001169 0.006461) 91: 1311.09 0.000092 0.47 0.000022 ( 0.004461 -0.001445 0.000093) 92: 1317.83 0.001378 6.96 0.000326 ( 0.015673 -0.005200 0.007324) 93: 1329.12 0.000306 1.54 0.000072 (-0.001270 0.008367 0.000341) 94: 1355.96 0.000373 1.88 0.000086 (-0.006516 0.004387 0.004903) 95: 1362.82 0.000405 2.05 0.000093 ( 0.008454 -0.004485 0.001075) 96: 1367.97 0.000654 3.30 0.000149 (-0.005541 0.010502 0.002865) 97: 1373.05 0.001119 5.66 0.000254 ( 0.009082 -0.012537 -0.003842) 98: 1376.10 0.001110 5.61 0.000252 ( 0.004186 -0.007041 0.013585) 99: 1382.41 0.000599 3.03 0.000135 ( 0.011407 -0.001077 0.001997) 100: 1384.16 0.000453 2.29 0.000102 (-0.002114 0.007554 0.006375) 101: 1388.69 0.003241 16.38 0.000728 ( 0.001621 0.011358 -0.024426) 102: 1393.26 0.001494 7.55 0.000335 ( 0.010278 0.014870 0.002801) 103: 1396.10 0.002524 12.76 0.000564 (-0.001941 0.020321 -0.012145) 104: 1403.23 0.001499 7.58 0.000333 (-0.006424 -0.002071 -0.016967) 105: 1411.50 0.001312 6.63 0.000290 (-0.009649 -0.013977 -0.001282) 106: 1415.46 0.000867 4.38 0.000191 ( 0.013433 -0.001970 -0.002619) 107: 1420.81 0.002604 13.16 0.000572 ( 0.013516 -0.009764 -0.017144) 108: 1429.37 0.002835 14.33 0.000619 ( 0.022695 0.009223 0.004343) 109: 1444.30 0.000755 3.81 0.000163 ( 0.008287 0.007671 -0.005963) 110: 1448.51 0.002525 12.76 0.000544 (-0.014637 -0.018126 0.001125) 111: 1450.93 0.000476 2.40 0.000102 (-0.007759 0.001012 -0.006409) 112: 1455.18 0.000037 0.19 0.000008 ( 0.002759 0.000301 0.000462) 113: 1459.55 0.001554 7.85 0.000332 (-0.002911 0.011490 -0.013847) 114: 1464.86 0.003727 18.84 0.000794 (-0.004156 -0.024985 -0.012348) 115: 1467.29 0.000880 4.45 0.000187 (-0.004164 -0.003816 -0.012458) 116: 1470.82 0.001426 7.21 0.000303 ( 0.004707 -0.009123 -0.014042) 117: 1473.50 0.000469 2.37 0.000099 ( 0.005895 -0.004964 -0.006322) 118: 1477.39 0.000482 2.44 0.000102 ( 0.006322 -0.002535 -0.007448) 119: 1477.77 0.002715 13.72 0.000573 (-0.017586 0.003775 -0.015807) 120: 1479.65 0.003112 15.73 0.000656 (-0.010616 0.018174 0.014604) 121: 1481.64 0.001748 8.83 0.000368 ( 0.001057 0.000088 -0.019157) 122: 1488.42 0.001352 6.83 0.000283 (-0.013530 0.007608 0.006520) 123: 1493.59 0.003057 15.45 0.000639 ( 0.022533 0.011331 -0.001585) 124: 1517.39 0.004005 20.24 0.000824 (-0.013613 -0.017725 0.018006) 125: 1751.12 0.000937 4.74 0.000167 (-0.011531 -0.005318 0.002396) 126: 2454.66 0.013559 68.52 0.001724 ( 0.027995 0.027899 -0.012715) 127: 3023.66 0.001447 7.31 0.000149 (-0.000061 0.005090 -0.011111) 128: 3045.83 0.002198 11.11 0.000225 (-0.006007 0.013487 0.002692) 129: 3056.34 0.002605 13.16 0.000266 (-0.000284 0.004820 0.015577) 130: 3057.34 0.001517 7.66 0.000155 ( 0.004424 -0.010459 0.005083) 131: 3057.80 0.000879 4.44 0.000090 ( 0.003213 0.008724 0.001805) 132: 3060.13 0.000698 3.53 0.000071 ( 0.001840 -0.000065 -0.008232) 133: 3062.65 0.000446 2.25 0.000045 ( 0.003150 0.000595 0.005927) 134: 3063.22 0.004893 24.73 0.000498 (-0.007549 0.001759 0.020937) 135: 3070.32 0.002941 14.86 0.000299 (-0.002680 0.005176 -0.016276) 136: 3073.02 0.000779 3.94 0.000079 (-0.008725 0.001476 -0.000916) 137: 3077.26 0.001546 7.81 0.000157 (-0.003533 -0.008645 0.008339) 138: 3087.08 0.000235 1.19 0.000024 (-0.002448 -0.001800 -0.003817) 139: 3090.25 0.002221 11.22 0.000224 (-0.003053 0.004427 0.013976) 140: 3108.02 0.002336 11.80 0.000235 ( 0.004946 -0.011882 0.008300) 141: 3125.62 0.001737 8.78 0.000173 ( 0.002654 -0.012894 0.000369) 142: 3133.36 0.001792 9.05 0.000178 ( 0.010239 -0.001321 0.008476) 143: 3136.48 0.001035 5.23 0.000103 ( 0.006731 0.002573 -0.007146) 144: 3139.39 0.001079 5.45 0.000107 ( 0.007870 -0.005162 0.004326) 145: 3143.13 0.001129 5.70 0.000112 (-0.002532 0.009250 -0.004482) 146: 3148.94 0.005186 26.21 0.000514 (-0.019803 0.004164 0.010221) 147: 3151.82 0.001332 6.73 0.000132 ( 0.003339 0.008981 0.006330) 148: 3153.35 0.000614 3.10 0.000061 (-0.005345 -0.000365 -0.005659) 149: 3155.17 0.001075 5.43 0.000106 (-0.007051 -0.004249 0.006207) 150: 3161.85 0.001414 7.15 0.000140 (-0.002142 0.008271 0.008160) 151: 3162.57 0.001103 5.58 0.000109 ( 0.007082 0.007637 0.000613) 152: 3165.91 0.000674 3.41 0.000066 ( 0.007024 -0.003793 -0.001652) 153: 3166.51 0.000946 4.78 0.000093 (-0.005747 -0.007091 -0.003155) 154: 3172.41 0.000038 0.19 0.000004 (-0.001832 0.000494 -0.000377) 155: 3172.64 0.001090 5.51 0.000107 (-0.001987 0.010072 0.001343) 156: 3184.05 0.000105 0.53 0.000010 ( 0.000402 0.002053 -0.002436) 157: 3188.69 0.000314 1.58 0.000031 (-0.000318 -0.005530 -0.000085) 158: 3271.32 0.000240 1.21 0.000023 (-0.001749 0.003156 0.003141) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 8 The total number of vibrations considered is 151 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 273.48 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 36.90 E(vib) ... 0.54 freq. 58.60 E(vib) ... 0.51 freq. 68.67 E(vib) ... 0.50 freq. 125.88 E(vib) ... 0.43 freq. 131.99 E(vib) ... 0.42 freq. 167.74 E(vib) ... 0.38 freq. 208.05 E(vib) ... 0.34 freq. 222.10 E(vib) ... 0.33 freq. 232.85 E(vib) ... 0.32 freq. 236.70 E(vib) ... 0.32 freq. 246.88 E(vib) ... 0.31 freq. 253.15 E(vib) ... 0.30 freq. 259.37 E(vib) ... 0.30 freq. 273.69 E(vib) ... 0.28 freq. 277.88 E(vib) ... 0.28 freq. 301.24 E(vib) ... 0.26 freq. 315.09 E(vib) ... 0.25 freq. 319.63 E(vib) ... 0.25 freq. 340.53 E(vib) ... 0.23 freq. 353.76 E(vib) ... 0.22 freq. 375.30 E(vib) ... 0.21 freq. 385.36 E(vib) ... 0.20 freq. 400.84 E(vib) ... 0.19 freq. 411.90 E(vib) ... 0.19 freq. 433.22 E(vib) ... 0.17 freq. 461.84 E(vib) ... 0.16 freq. 467.06 E(vib) ... 0.16 freq. 481.20 E(vib) ... 0.15 freq. 503.93 E(vib) ... 0.14 freq. 521.65 E(vib) ... 0.13 freq. 528.31 E(vib) ... 0.13 freq. 576.22 E(vib) ... 0.11 freq. 580.27 E(vib) ... 0.11 freq. 635.70 E(vib) ... 0.09 freq. 649.07 E(vib) ... 0.08 freq. 684.30 E(vib) ... 0.07 freq. 732.09 E(vib) ... 0.06 freq. 747.19 E(vib) ... 0.06 freq. 756.34 E(vib) ... 0.06 freq. 819.12 E(vib) ... 0.05 freq. 827.03 E(vib) ... 0.04 freq. 834.10 E(vib) ... 0.04 freq. 864.64 E(vib) ... 0.04 freq. 895.16 E(vib) ... 0.03 freq. 905.18 E(vib) ... 0.03 freq. 917.61 E(vib) ... 0.03 freq. 924.91 E(vib) ... 0.03 freq. 943.90 E(vib) ... 0.03 freq. 950.51 E(vib) ... 0.03 freq. 953.88 E(vib) ... 0.03 freq. 974.87 E(vib) ... 0.03 freq. 977.02 E(vib) ... 0.03 freq. 981.87 E(vib) ... 0.02 freq. 988.04 E(vib) ... 0.02 freq. 996.24 E(vib) ... 0.02 freq. 1002.50 E(vib) ... 0.02 freq. 1019.47 E(vib) ... 0.02 freq. 1026.51 E(vib) ... 0.02 freq. 1031.47 E(vib) ... 0.02 freq. 1033.67 E(vib) ... 0.02 freq. 1047.99 E(vib) ... 0.02 freq. 1058.87 E(vib) ... 0.02 freq. 1069.91 E(vib) ... 0.02 freq. 1080.99 E(vib) ... 0.02 freq. 1090.82 E(vib) ... 0.02 freq. 1113.23 E(vib) ... 0.01 freq. 1132.93 E(vib) ... 0.01 freq. 1140.91 E(vib) ... 0.01 freq. 1150.81 E(vib) ... 0.01 freq. 1169.05 E(vib) ... 0.01 freq. 1180.25 E(vib) ... 0.01 freq. 1187.78 E(vib) ... 0.01 freq. 1194.01 E(vib) ... 0.01 freq. 1211.93 E(vib) ... 0.01 freq. 1224.69 E(vib) ... 0.01 freq. 1236.70 E(vib) ... 0.01 freq. 1241.05 E(vib) ... 0.01 freq. 1249.86 E(vib) ... 0.01 freq. 1254.17 E(vib) ... 0.01 freq. 1277.88 E(vib) ... 0.01 freq. 1281.70 E(vib) ... 0.01 freq. 1300.42 E(vib) ... 0.01 freq. 1301.56 E(vib) ... 0.01 freq. 1311.09 E(vib) ... 0.01 freq. 1317.83 E(vib) ... 0.01 freq. 1329.12 E(vib) ... 0.01 freq. 1355.96 E(vib) ... 0.01 freq. 1362.82 E(vib) ... 0.01 freq. 1367.97 E(vib) ... 0.01 freq. 1373.05 E(vib) ... 0.01 freq. 1376.10 E(vib) ... 0.01 freq. 1382.41 E(vib) ... 0.01 freq. 1384.16 E(vib) ... 0.00 freq. 1388.69 E(vib) ... 0.00 freq. 1393.26 E(vib) ... 0.00 freq. 1396.10 E(vib) ... 0.00 freq. 1403.23 E(vib) ... 0.00 freq. 1411.50 E(vib) ... 0.00 freq. 1415.46 E(vib) ... 0.00 freq. 1420.81 E(vib) ... 0.00 freq. 1429.37 E(vib) ... 0.00 freq. 1444.30 E(vib) ... 0.00 freq. 1448.51 E(vib) ... 0.00 freq. 1450.93 E(vib) ... 0.00 freq. 1455.18 E(vib) ... 0.00 freq. 1459.55 E(vib) ... 0.00 freq. 1464.86 E(vib) ... 0.00 freq. 1467.29 E(vib) ... 0.00 freq. 1470.82 E(vib) ... 0.00 freq. 1473.50 E(vib) ... 0.00 freq. 1477.39 E(vib) ... 0.00 freq. 1477.77 E(vib) ... 0.00 freq. 1479.65 E(vib) ... 0.00 freq. 1481.64 E(vib) ... 0.00 freq. 1488.42 E(vib) ... 0.00 freq. 1493.59 E(vib) ... 0.00 freq. 1517.39 E(vib) ... 0.00 freq. 1751.12 E(vib) ... 0.00 freq. 2454.66 E(vib) ... 0.00 freq. 3023.66 E(vib) ... 0.00 freq. 3045.83 E(vib) ... 0.00 freq. 3056.34 E(vib) ... 0.00 freq. 3057.34 E(vib) ... 0.00 freq. 3057.80 E(vib) ... 0.00 freq. 3060.13 E(vib) ... 0.00 freq. 3062.65 E(vib) ... 0.00 freq. 3063.22 E(vib) ... 0.00 freq. 3070.32 E(vib) ... 0.00 freq. 3073.02 E(vib) ... 0.00 freq. 3077.26 E(vib) ... 0.00 freq. 3087.08 E(vib) ... 0.00 freq. 3090.25 E(vib) ... 0.00 freq. 3108.02 E(vib) ... 0.00 freq. 3125.62 E(vib) ... 0.00 freq. 3133.36 E(vib) ... 0.00 freq. 3136.48 E(vib) ... 0.00 freq. 3139.39 E(vib) ... 0.00 freq. 3143.13 E(vib) ... 0.00 freq. 3148.94 E(vib) ... 0.00 freq. 3151.82 E(vib) ... 0.00 freq. 3153.35 E(vib) ... 0.00 freq. 3155.17 E(vib) ... 0.00 freq. 3161.85 E(vib) ... 0.00 freq. 3162.57 E(vib) ... 0.00 freq. 3165.91 E(vib) ... 0.00 freq. 3166.51 E(vib) ... 0.00 freq. 3172.41 E(vib) ... 0.00 freq. 3172.64 E(vib) ... 0.00 freq. 3184.05 E(vib) ... 0.00 freq. 3188.69 E(vib) ... 0.00 freq. 3271.32 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -780.77121750 Eh Zero point energy ... 0.48814142 Eh 306.31 kcal/mol Thermal vibrational correction ... 0.01643657 Eh 10.31 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -780.26380697 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01926911 Eh 12.09 kcal/mol Non-thermal (ZPE) correction 0.48814142 Eh 306.31 kcal/mol ----------------------------------------------------------------------- Total correction 0.50741053 Eh 318.40 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -780.26380697 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -780.26286276 Eh Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.026571 0.006412 0.005903 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.02721292 Eh 17.08 kcal/mol Rotational entropy ... 0.01603032 Eh 10.06 kcal/mol Translational entropy ... 0.02029611 Eh 12.74 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.06353935 Eh 39.87 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12: non-linear molecules ----------------------------------- | sn= 1 | S(rot)= 0.01603032 Eh 10.06 kcal/mol| | sn= 2 | S(rot)= 0.01537586 Eh 9.65 kcal/mol| | sn= 3 | S(rot)= 0.01499303 Eh 9.41 kcal/mol| | sn= 4 | S(rot)= 0.01472141 Eh 9.24 kcal/mol| | sn= 5 | S(rot)= 0.01451072 Eh 9.11 kcal/mol| | sn= 6 | S(rot)= 0.01433857 Eh 9.00 kcal/mol| | sn= 7 | S(rot)= 0.01419303 Eh 8.91 kcal/mol| | sn= 8 | S(rot)= 0.01406695 Eh 8.83 kcal/mol| | sn= 9 | S(rot)= 0.01395574 Eh 8.76 kcal/mol| | sn=10 | S(rot)= 0.01385626 Eh 8.69 kcal/mol| | sn=11 | S(rot)= 0.01376627 Eh 8.64 kcal/mol| | sn=12 | S(rot)= 0.01368412 Eh 8.59 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.01017163 Eh 6.38 kcal/mol| | Cinfv | S(rot)= 0.01082609 Eh 6.79 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -780.26286276 Eh Total entropy correction ... -0.06353935 Eh -39.87 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -780.32640212 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.44481538 Eh 279.13 kcal/mol Maximum memory used throughout the entire PROP-calculation: 363.7 MB Actual Hessian File stored as 5_tsopt.006.hess ------------------------------------------------------------------------------ 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.771217501 Eh Current gradient norm .... 0.009137141 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Evaluating recalculated hessian .... (read) (Reading Exact Hessian)... InHessName: 5_tsopt.hess The file <5_tsopt.hess> is opened as a .hess file done done Projecting the Hessian .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002724228 -0.002007524 0.000543364 0.002174678 0.002719887 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00272423 and components: 1. 0.00001991 2. -0.00060904 3. 0.00038615 4. -0.00001047 5. 0.00122283 6. 0.00307168 7. -0.02625215 8. 0.05131441 9. 0.02819508 10. 0.00058893 11. -0.00260656 12. -0.00113075 13. 0.00551513 14. 0.00543017 15. -0.03461428 16. -0.03166259 17. -0.02192209 18. -0.00266429 19. -0.00073703 20. -0.00306168 21. -0.00135363 22. 0.00060703 23. -0.00002934 24. -0.00003470 25. 0.00011317 26. 0.00017020 27. -0.00002376 28. -0.00007838 29. 0.00021698 30. -0.00062106 31. -0.00047995 32. 0.00113387 33. 0.00151408 34. -0.00041198 35. -0.00084756 36. -0.00427524 37. -0.00637201 38. -0.00006132 39. 0.00020069 40. -0.00074873 41. 0.00000816 42. 0.00007422 43. -0.00070698 44. -0.00061767 45. -0.00123930 46. -0.00052890 47. -0.00017380 48. 0.16137445 49. -0.47449747 50. 0.00261762 51. 0.00101075 52. -0.00085600 53. -0.00005206 54. 0.00253880 55. -0.00063950 56. 0.00019942 57. 0.00019330 58. 0.00008223 59. -0.00027358 60. -0.00087642 61. 0.00073028 62. 0.00012499 63. 0.00072306 64. -0.00126486 65. 0.00241994 66. -0.00152859 67. -0.00056491 68. 0.00027402 69. -0.00079315 70. 0.00001225 71. 0.00077975 72. 0.00078951 73. -0.00060406 74. -0.00018373 75. -0.00024879 76. 0.00004082 77. 0.00284851 78. -0.00128375 79. -0.00108614 80. -0.00050656 81. -0.00103395 82. 0.00131109 83. -0.00487032 84. 0.00060394 85. 0.00426357 86. -0.00039225 87. -0.01722345 88. 0.00789698 89. -0.01540172 90. 0.05300846 91. -0.02466706 92. 0.00146828 93. -0.01324599 94. 0.02390777 95. -0.00597640 96. -0.01257995 97. 0.00315672 98. 0.00435341 99. -0.01024841 100. 0.15532231 101. 0.05449611 102. -0.12436685 103. -0.01001622 104. 0.02326802 105. -0.00852771 106. -0.01703920 107. 0.01890331 108. 0.01078358 109. -0.00306039 110. 0.00265282 111. 0.00792252 112. -0.00468227 113. -0.00196004 114. 0.00026548 115. -0.00005314 116. -0.00181912 117. 0.00308946 118. 0.00161539 119. -0.00534736 120. -0.00165903 121. -0.00324791 122. 0.00543985 123. 0.00294911 124. -0.00263166 125. 0.01293028 126. -0.01801953 127. 0.00629227 128. -0.00248153 129. 0.00382377 130. 0.00007315 131. -0.00611623 132. 0.00289793 133. 0.00117117 134. -0.00174826 135. -0.00098492 136. -0.00077767 137. -0.00758382 138. 0.00214362 139. 0.00139752 140. 0.00559430 141. -0.00481372 142. 0.01021203 143. 0.06091181 144. -0.26158878 145. 0.01133822 146. 0.02909953 147. -0.00040315 148. 0.00309924 149. 0.01287017 150. -0.01757176 151. 0.00431863 152. -0.00313378 153. -0.01269080 154. 0.00533999 155. -0.00351599 156. 0.00675005 157. 0.00393369 158. 0.00098012 159. -0.00177621 160. -0.00659665 161. -0.00649882 162. 0.00258764 163. 0.00625522 164. 0.00510084 165. 0.00181300 166. 0.00278176 167. -0.00071583 168. 0.00080089 169. 0.00283832 170. -0.00687140 171. 0.10626647 172. -0.00068598 173. -0.00084921 174. -0.00005035 175. -0.00148484 176. -0.01165226 177. -0.01346187 178. -0.01025746 179. -0.01269875 180. -0.01241538 181. -0.00451379 182. -0.00480929 183. -0.00336965 184. -0.00214657 185. -0.00358620 186. -0.00307416 187. -0.01050447 188. -0.00904220 189. -0.00948707 190. -0.00833131 191. -0.01121535 192. -0.01019796 193. 0.00386315 194. 0.00253512 195. 0.00006365 196. 0.00262590 197. -0.00126437 198. -0.00117360 199. -0.03879515 200. 0.00882892 201. 0.01340475 202. 0.00737197 203. -0.04337097 204. -0.04482792 205. -0.03899344 206. -0.03922960 207. -0.03794906 208. -0.05327935 209. -0.02366315 210. -0.05351551 211. -0.01015524 212. 0.01221501 213. 0.04191175 214. 0.07351432 215. 0.09588458 216. -0.04175781 217. -0.05043491 218. 0.15839399 219. 0.07674722 220. -0.05759500 221. 0.15123390 222. 0.06958713 223. -0.01334825 224. -0.00862466 225. -0.00635765 226. -0.01716165 227. -0.01243806 228. -0.00254424 229. -0.02584319 230. -0.02296570 231. -0.02035799 232. -0.01872675 233. -0.02421195 234. -0.02133445 235. -0.04615236 236. -0.04342436 237. -0.05005646 238. -0.04908073 239. -0.04635273 240. -0.05298482 241. 0.00241227 242. -0.00108760 243. -0.00168994 244. 0.00582408 245. 0.00232420 246. 0.00172186 247. -0.00504101 248. -0.02073290 249. -0.02371903 250. -0.01280286 251. -0.02849475 252. -0.03148088 253. -0.03514039 254. -0.02900838 255. 0.19251642 256. 0.19864843 257. 0.20933997 258. 0.15717230 259. -0.02060510 260. 0.06336175 261. -0.01831684 262. -0.08218372 263. -0.25996112 264. -0.17599427 265. 0.25553722 266. 0.17631613 267. -0.05261816 268. 0.25026164 269. 0.17104055 270. -0.05789374 271. 0.02067925 272. 0.03013393 273. 0.03149470 274. 0.02123295 275. 0.03068763 276. 0.03204840 277. -0.01850894 278. -0.03033518 279. -0.02767877 280. -0.00833132 281. -0.02015756 282. -0.01750115 283. 0.03065258 284. -0.02980942 285. -0.02494984 286. 0.01983672 287. -0.04062528 288. -0.03576570 289. 0.01668061 290. 0.02521016 291. 0.01861400 292. 0.00478584 293. 0.00333820 294. 0.00131748 295. 0.00644923 296. 0.00500159 297. 0.01920601 298. 0.00298087 299. 0.01727261 300. 0.02580216 301. -0.01572126 302. 0.02760915 303. -0.05716245 304. -0.11305862 Lambda that maximizes along the TS mode: 0.00000199 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00030836 step = -0.05169917 In cycle 2: lambdaN = -0.00003456 step = -0.00027380 In cycle 3: lambdaN = -0.00005794 step = 0.00002338 In cycle 4: lambdaN = -0.00005840 step = 0.00000046 In cycle 5: lambdaN = -0.00005840 step = 0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0518 fct2 99990.0520 fct3 0.0000 lambda1 -0.0520 lambda2 -99990.0520 Using lambda anyway Hessian diagonal increased by 0.0022 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00051670 and components: 1. 0.00001991 2. -0.00060904 3. 0.00038615 4. -0.00001047 5. 0.00122283 6. 0.00307168 7. -0.02625215 8. 0.05131441 9. 0.02819508 10. 0.00058893 11. -0.00260656 12. -0.00113075 13. 0.00551513 14. 0.00543017 15. -0.03461428 16. -0.03166259 17. -0.02192209 18. -0.00266429 19. -0.00073703 20. -0.00306168 21. -0.00135363 22. 0.00060703 23. -0.00002934 24. -0.00003470 25. 0.00011317 26. 0.00017020 27. -0.00002376 28. -0.00007838 29. 0.00021698 30. -0.00062106 31. -0.00047995 32. 0.00113387 33. 0.00151408 34. -0.00041198 35. -0.00084756 36. -0.00427524 37. -0.00637201 38. -0.00006132 39. 0.00020069 40. -0.00074873 41. 0.00000816 42. 0.00007422 43. -0.00070698 44. -0.00061767 45. -0.00123930 46. -0.00052890 47. -0.00017380 48. 0.16137445 49. -0.47449747 50. 0.00261762 51. 0.00101075 52. -0.00085600 53. -0.00005206 54. 0.00253880 55. -0.00063950 56. 0.00019942 57. 0.00019330 58. 0.00008223 59. -0.00027358 60. -0.00087642 61. 0.00073028 62. 0.00012499 63. 0.00072306 64. -0.00126486 65. 0.00241994 66. -0.00152859 67. -0.00056491 68. 0.00027402 69. -0.00079315 70. 0.00001225 71. 0.00077975 72. 0.00078951 73. -0.00060406 74. -0.00018373 75. -0.00024879 76. 0.00004082 77. 0.00284851 78. -0.00128375 79. -0.00108614 80. -0.00050656 81. -0.00103395 82. 0.00131109 83. -0.00487032 84. 0.00060394 85. 0.00426357 86. -0.00039225 87. -0.01722345 88. 0.00789698 89. -0.01540172 90. 0.05300846 91. -0.02466706 92. 0.00146828 93. -0.01324599 94. 0.02390777 95. -0.00597640 96. -0.01257995 97. 0.00315672 98. 0.00435341 99. -0.01024841 100. 0.15532231 101. 0.05449611 102. -0.12436685 103. -0.01001622 104. 0.02326802 105. -0.00852771 106. -0.01703920 107. 0.01890331 108. 0.01078358 109. -0.00306039 110. 0.00265282 111. 0.00792252 112. -0.00468227 113. -0.00196004 114. 0.00026548 115. -0.00005314 116. -0.00181912 117. 0.00308946 118. 0.00161539 119. -0.00534736 120. -0.00165903 121. -0.00324791 122. 0.00543985 123. 0.00294911 124. -0.00263166 125. 0.01293028 126. -0.01801953 127. 0.00629227 128. -0.00248153 129. 0.00382377 130. 0.00007315 131. -0.00611623 132. 0.00289793 133. 0.00117117 134. -0.00174826 135. -0.00098492 136. -0.00077767 137. -0.00758382 138. 0.00214362 139. 0.00139752 140. 0.00559430 141. -0.00481372 142. 0.01021203 143. 0.06091181 144. -0.26158878 145. 0.01133822 146. 0.02909953 147. -0.00040315 148. 0.00309924 149. 0.01287017 150. -0.01757176 151. 0.00431863 152. -0.00313378 153. -0.01269080 154. 0.00533999 155. -0.00351599 156. 0.00675005 157. 0.00393369 158. 0.00098012 159. -0.00177621 160. -0.00659665 161. -0.00649882 162. 0.00258764 163. 0.00625522 164. 0.00510084 165. 0.00181300 166. 0.00278176 167. -0.00071583 168. 0.00080089 169. 0.00283832 170. -0.00687140 171. 0.10626647 172. -0.00068598 173. -0.00084921 174. -0.00005035 175. -0.00148484 176. -0.01165226 177. -0.01346187 178. -0.01025746 179. -0.01269875 180. -0.01241538 181. -0.00451379 182. -0.00480929 183. -0.00336965 184. -0.00214657 185. -0.00358620 186. -0.00307416 187. -0.01050447 188. -0.00904220 189. -0.00948707 190. -0.00833131 191. -0.01121535 192. -0.01019796 193. 0.00386315 194. 0.00253512 195. 0.00006365 196. 0.00262590 197. -0.00126437 198. -0.00117360 199. -0.03879515 200. 0.00882892 201. 0.01340475 202. 0.00737197 203. -0.04337097 204. -0.04482792 205. -0.03899344 206. -0.03922960 207. -0.03794906 208. -0.05327935 209. -0.02366315 210. -0.05351551 211. -0.01015524 212. 0.01221501 213. 0.04191175 214. 0.07351432 215. 0.09588458 216. -0.04175781 217. -0.05043491 218. 0.15839399 219. 0.07674722 220. -0.05759500 221. 0.15123390 222. 0.06958713 223. -0.01334825 224. -0.00862466 225. -0.00635765 226. -0.01716165 227. -0.01243806 228. -0.00254424 229. -0.02584319 230. -0.02296570 231. -0.02035799 232. -0.01872675 233. -0.02421195 234. -0.02133445 235. -0.04615236 236. -0.04342436 237. -0.05005646 238. -0.04908073 239. -0.04635273 240. -0.05298482 241. 0.00241227 242. -0.00108760 243. -0.00168994 244. 0.00582408 245. 0.00232420 246. 0.00172186 247. -0.00504101 248. -0.02073290 249. -0.02371903 250. -0.01280286 251. -0.02849475 252. -0.03148088 253. -0.03514039 254. -0.02900838 255. 0.19251642 256. 0.19864843 257. 0.20933997 258. 0.15717230 259. -0.02060510 260. 0.06336175 261. -0.01831684 262. -0.08218372 263. -0.25996112 264. -0.17599427 265. 0.25553722 266. 0.17631613 267. -0.05261816 268. 0.25026164 269. 0.17104055 270. -0.05789374 271. 0.02067925 272. 0.03013393 273. 0.03149470 274. 0.02123295 275. 0.03068763 276. 0.03204840 277. -0.01850894 278. -0.03033518 279. -0.02767877 280. -0.00833132 281. -0.02015756 282. -0.01750115 283. 0.03065258 284. -0.02980942 285. -0.02494984 286. 0.01983672 287. -0.04062528 288. -0.03576570 289. 0.01668061 290. 0.02521016 291. 0.01861400 292. 0.00478584 293. 0.00333820 294. 0.00131748 295. 0.00644923 296. 0.00500159 297. 0.01920601 298. 0.00298087 299. 0.01727261 300. 0.02580216 301. -0.01572126 302. 0.02760915 303. -0.05716245 304. -0.11305862 Lambda that maximizes along the TS mode: 0.00001029 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00020401 step = 0.00020401 In cycle 2: lambdaN = -0.00059768 step = 0.00039367 In cycle 3: lambdaN = -0.00119910 step = 0.00060142 In cycle 4: lambdaN = -0.00164618 step = 0.00044708 In cycle 5: lambdaN = -0.00172717 step = 0.00008099 In cycle 6: lambdaN = -0.00172870 step = 0.00000153 In cycle 7: lambdaN = -0.00172870 step = 0.00000000 Lambda that minimizes along all other modes: -0.00172870 Calculated stepsize too large ( 0.7169 > 0.1000). Scaled with 0.1395. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0057353933 Transforming coordinates: Iter 0: RMS(Cart)= 0.0163876575 RMS(Int)= 0.0057351281 done Storing new coordinates .... done The predicted energy change is .... 0.007532379 Previously predicted energy change .... 0.135268586 Actually observed energy change .... 0.000077060 Ratio of predicted to observed change .... 0.000569683 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000770603 0.0000050000 NO RMS gradient 0.0003095296 0.0001000000 NO MAX gradient 0.0028270232 0.0003000000 NO RMS step 0.0057353933 0.0020000000 NO MAX step 0.0418452496 0.0040000000 NO ........................................................ Max(Bonds) 0.0020 Max(Angles) 0.19 Max(Dihed) 2.40 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3313 -0.000002 0.0000 1.3313 2. B(C 2,C 1) 1.5215 0.000023 -0.0006 1.5208 3. B(C 3,C 2) 1.5388 -0.000019 0.0002 1.5389 4. B(C 4,C 2) 1.5403 0.000015 -0.0005 1.5398 5. B(C 5,C 4) 1.5297 0.000056 -0.0000 1.5297 6. B(C 6,C 5) 1.5417 0.000132 -0.0000 1.5417 7. B(C 7,C 6) 1.5610 0.000059 -0.0004 1.5607 8. B(C 8,C 6) 1.5073 -0.000567 0.0004 1.5077 9. B(C 9,C 8) 1.4959 -0.000735 0.0001 1.4960 10. B(C 10,C 9) 1.5202 -0.000232 0.0000 1.5203 11. B(C 11,C 10) 1.5171 -0.000007 -0.0000 1.5171 12. B(C 12,C 11) 1.5385 -0.000516 0.0000 1.5386 13. B(C 13,C 12) 1.5396 -0.000106 0.0000 1.5396 14. B(C 14,C 12) 1.5345 -0.000214 0.0001 1.5347 15. B(C 15,C 8) 1.4265 -0.002137 0.0004 1.4269 16. B(C 15,C 12) 1.5545 0.000105 -0.0000 1.5545 17. B(C 16,C 15) 1.5332 0.000837 -0.0004 1.5328 18. B(C 17,C 16) 1.5243 -0.000450 0.0002 1.5244 19. B(C 18,C 17) 1.5215 -0.000030 -0.0001 1.5215 20. B(C 18,C 6) 1.5497 -0.000078 0.0000 1.5497 21. B(C 19,C 18) 1.5279 -0.000067 -0.0000 1.5279 22. B(C 19,C 2) 1.5392 -0.000091 0.0002 1.5394 23. B(H 20,C 0) 1.0937 0.000040 -0.0002 1.0935 24. B(H 21,C 0) 1.0910 -0.000002 -0.0000 1.0910 25. B(H 22,C 1) 1.0963 0.000025 0.0000 1.0964 26. B(H 23,C 3) 1.0996 -0.000012 0.0001 1.0996 27. B(H 24,C 3) 1.1006 -0.000013 0.0000 1.1007 28. B(H 25,C 3) 1.0990 -0.000003 -0.0000 1.0990 29. B(H 26,C 4) 1.0998 0.000025 -0.0000 1.0998 30. B(H 27,C 4) 1.1018 0.000007 0.0000 1.1018 31. B(H 28,C 5) 1.0995 0.000007 -0.0000 1.0995 32. B(H 29,C 5) 1.1032 -0.000028 0.0000 1.1032 33. B(H 30,C 7) 1.0985 -0.000000 0.0000 1.0985 34. B(H 31,C 7) 1.0991 -0.000034 -0.0000 1.0991 35. B(H 32,C 7) 1.0974 -0.000015 0.0000 1.0974 36. B(H 33,C 9) 1.1068 0.000149 -0.0000 1.1068 37. B(H 34,C 9) 1.0989 0.000066 -0.0001 1.0989 38. B(H 35,C 10) 1.1035 0.000028 -0.0000 1.1034 39. B(H 36,C 10) 1.0972 0.000006 0.0000 1.0973 40. B(H 37,C 11) 1.1033 0.000031 -0.0000 1.1033 41. B(H 38,C 11) 1.0992 -0.000001 0.0000 1.0992 42. B(H 39,C 13) 1.0972 0.000010 0.0000 1.0972 43. B(H 40,C 13) 1.1011 0.000002 -0.0000 1.1011 44. B(H 41,C 13) 1.0991 0.000004 -0.0000 1.0991 45. B(H 42,C 14) 1.0994 0.000051 -0.0000 1.0994 46. B(H 43,C 14) 1.1010 0.000022 -0.0000 1.1010 47. B(H 44,C 14) 1.0988 0.000031 -0.0000 1.0988 48. B(H 45,C 15) 1.1958 -0.002827 0.0020 1.1978 49. B(H 45,C 8) 1.4996 -0.002771 0.0003 1.5000 0.47 50. B(H 46,C 16) 1.1009 -0.000097 0.0000 1.1009 51. B(H 47,C 16) 1.0949 -0.000012 0.0001 1.0950 52. B(H 48,C 17) 1.1007 -0.000002 -0.0000 1.1007 53. B(H 49,C 17) 1.0987 -0.000012 -0.0000 1.0987 54. B(H 50,C 18) 1.1068 -0.000036 0.0000 1.1069 55. B(H 51,C 19) 1.1034 -0.000011 0.0000 1.1034 56. B(H 52,C 19) 1.1022 -0.000007 0.0000 1.1022 57. A(H 20,C 0,H 21) 116.68 0.000026 -0.00 116.68 58. A(C 1,C 0,H 21) 121.07 0.000035 -0.04 121.03 59. A(C 1,C 0,H 20) 122.25 -0.000061 0.04 122.29 60. A(C 2,C 1,H 22) 115.93 0.000092 -0.16 115.77 61. A(C 0,C 1,C 2) 125.40 -0.000169 0.18 125.58 62. A(C 0,C 1,H 22) 118.64 0.000078 -0.02 118.62 63. A(C 4,C 2,C 19) 108.37 0.000027 0.02 108.39 64. A(C 3,C 2,C 4) 110.71 -0.000004 -0.01 110.70 65. A(C 1,C 2,C 4) 110.49 -0.000085 0.19 110.67 66. A(C 1,C 2,C 3) 108.31 0.000069 -0.14 108.17 67. A(C 3,C 2,C 19) 110.71 -0.000023 0.02 110.72 68. A(C 1,C 2,C 19) 108.23 0.000015 -0.08 108.15 69. A(H 24,C 3,H 25) 107.93 -0.000012 0.04 107.97 70. A(H 23,C 3,H 25) 107.57 0.000001 0.01 107.58 71. A(H 23,C 3,H 24) 107.79 0.000010 -0.02 107.77 72. A(C 2,C 3,H 23) 110.38 -0.000023 0.02 110.40 73. A(C 2,C 3,H 25) 110.01 0.000010 -0.04 109.96 74. A(C 2,C 3,H 24) 112.98 0.000015 -0.00 112.97 75. A(C 5,C 4,H 26) 108.46 0.000054 -0.09 108.37 76. A(C 2,C 4,H 27) 108.89 0.000027 0.00 108.90 77. A(C 2,C 4,C 5) 113.59 -0.000056 -0.01 113.59 78. A(C 2,C 4,H 26) 109.87 -0.000017 0.04 109.92 79. A(C 5,C 4,H 27) 109.75 0.000012 0.02 109.77 80. A(H 26,C 4,H 27) 106.00 -0.000018 0.03 106.03 81. A(C 6,C 5,H 28) 110.30 -0.000005 -0.01 110.30 82. A(C 4,C 5,C 6) 112.08 0.000041 0.04 112.12 83. A(C 4,C 5,H 28) 108.46 -0.000007 -0.02 108.45 84. A(C 4,C 5,H 29) 109.82 -0.000036 -0.01 109.81 85. A(C 6,C 5,H 29) 109.05 -0.000009 -0.01 109.05 86. A(H 28,C 5,H 29) 106.99 0.000015 -0.01 106.98 87. A(C 5,C 6,C 18) 109.09 -0.000093 -0.02 109.06 88. A(C 7,C 6,C 18) 112.10 0.000037 0.01 112.10 89. A(C 8,C 6,C 18) 111.28 0.000134 -0.04 111.24 90. A(C 7,C 6,C 8) 100.64 -0.000256 0.09 100.73 91. A(C 5,C 6,C 8) 113.82 0.000123 -0.05 113.77 92. A(C 5,C 6,C 7) 109.76 0.000052 0.01 109.77 93. A(H 30,C 7,H 32) 107.84 0.000036 -0.01 107.83 94. A(C 6,C 7,H 32) 109.23 -0.000137 0.02 109.25 95. A(H 30,C 7,H 31) 108.37 -0.000009 -0.01 108.37 96. A(C 6,C 7,H 31) 113.06 0.000034 -0.02 113.04 97. A(C 6,C 7,H 30) 110.57 0.000042 0.00 110.57 98. A(H 31,C 7,H 32) 107.60 0.000035 0.01 107.61 99. A(C 6,C 8,C 15) 121.37 0.000123 -0.03 121.34 100. A(C 15,C 8,H 45) 48.16 -0.000316 0.07 48.24 101. A(C 9,C 8,H 45) 102.27 -0.000045 0.15 102.42 102. A(C 6,C 8,H 45) 116.07 0.000072 -0.14 115.93 103. A(C 6,C 8,C 9) 118.63 -0.000057 0.00 118.63 104. A(C 9,C 8,C 15) 119.96 -0.000080 0.03 119.99 105. A(C 8,C 9,C 10) 114.49 0.000270 0.00 114.49 106. A(C 10,C 9,H 34) 111.89 0.000059 -0.01 111.88 107. A(H 33,C 9,H 34) 105.08 -0.000012 0.01 105.09 108. A(C 8,C 9,H 34) 108.42 -0.000143 0.03 108.45 109. A(C 10,C 9,H 33) 111.12 -0.000016 -0.01 111.11 110. A(C 8,C 9,H 33) 105.22 -0.000197 -0.03 105.19 111. A(C 9,C 10,C 11) 109.25 -0.000248 0.02 109.27 112. A(C 11,C 10,H 36) 111.40 0.000078 -0.01 111.39 113. A(H 35,C 10,H 36) 106.22 -0.000086 0.01 106.23 114. A(C 9,C 10,H 36) 109.43 0.000151 -0.01 109.42 115. A(C 11,C 10,H 35) 110.85 0.000219 -0.01 110.84 116. A(C 9,C 10,H 35) 109.63 -0.000110 0.00 109.63 117. A(C 10,C 11,C 12) 112.70 -0.000297 0.01 112.71 118. A(H 37,C 11,H 38) 106.55 0.000045 -0.00 106.55 119. A(C 12,C 11,H 38) 108.45 0.000055 -0.01 108.44 120. A(C 10,C 11,H 38) 111.37 0.000052 -0.01 111.36 121. A(C 12,C 11,H 37) 109.04 -0.000050 0.00 109.05 122. A(C 10,C 11,H 37) 108.52 0.000211 0.01 108.53 123. A(C 11,C 12,C 14) 110.73 0.000039 -0.01 110.72 124. A(C 11,C 12,C 13) 107.26 0.000018 0.00 107.27 125. A(C 14,C 12,C 15) 109.41 0.000101 0.00 109.42 126. A(C 13,C 12,C 15) 108.82 0.000027 0.01 108.84 127. A(C 11,C 12,C 15) 111.25 -0.000112 0.01 111.25 128. A(C 13,C 12,C 14) 109.30 -0.000076 -0.01 109.29 129. A(H 39,C 13,H 41) 107.13 -0.000091 0.01 107.14 130. A(H 40,C 13,H 41) 107.60 0.000012 0.00 107.60 131. A(C 12,C 13,H 41) 108.22 0.000166 -0.01 108.22 132. A(H 39,C 13,H 40) 108.97 0.000026 0.00 108.98 133. A(C 12,C 13,H 40) 111.74 -0.000100 0.01 111.75 134. A(C 12,C 13,H 39) 112.93 -0.000011 -0.01 112.92 135. A(H 43,C 14,H 44) 107.78 -0.000012 -0.00 107.78 136. A(H 42,C 14,H 44) 107.48 -0.000033 -0.01 107.48 137. A(C 12,C 14,H 44) 109.59 0.000158 -0.02 109.57 138. A(H 42,C 14,H 43) 108.31 0.000038 0.00 108.31 139. A(C 12,C 14,H 43) 111.86 -0.000028 0.01 111.86 140. A(C 12,C 14,H 42) 111.66 -0.000121 0.01 111.67 141. A(C 16,C 15,H 45) 105.49 0.000155 -0.04 105.44 142. A(C 12,C 15,C 16) 115.84 -0.000607 0.02 115.86 143. A(C 12,C 15,H 45) 107.95 0.000265 -0.06 107.89 144. A(C 8,C 15,H 45) 69.12 -0.000025 -0.05 69.07 0.26 145. A(C 8,C 15,C 16) 121.02 0.000243 0.00 121.02 146. A(C 8,C 15,C 12) 121.60 0.000316 0.02 121.61 147. A(H 46,C 16,H 47) 105.67 0.000147 -0.02 105.65 148. A(C 15,C 16,C 17) 115.17 -0.000187 0.06 115.23 149. A(C 17,C 16,H 47) 110.39 -0.000234 -0.02 110.37 150. A(C 15,C 16,H 47) 108.27 0.000185 -0.03 108.23 151. A(C 17,C 16,H 46) 109.55 -0.000196 0.05 109.60 152. A(C 15,C 16,H 46) 107.33 0.000331 -0.04 107.30 153. A(C 16,C 17,C 18) 110.87 -0.000335 0.06 110.93 154. A(C 18,C 17,H 49) 110.05 0.000039 -0.00 110.05 155. A(C 16,C 17,H 49) 109.23 0.000163 -0.01 109.22 156. A(C 18,C 17,H 48) 109.71 0.000148 -0.04 109.68 157. A(H 48,C 17,H 49) 106.12 -0.000036 -0.00 106.12 158. A(C 16,C 17,H 48) 110.74 0.000036 -0.01 110.73 159. A(C 6,C 18,C 17) 110.77 -0.000055 0.00 110.77 160. A(C 19,C 18,H 50) 107.46 0.000017 0.01 107.46 161. A(C 17,C 18,H 50) 107.84 0.000063 0.02 107.86 162. A(C 6,C 18,H 50) 106.08 -0.000053 0.01 106.08 163. A(C 17,C 18,C 19) 112.22 -0.000089 -0.03 112.19 164. A(C 6,C 18,C 19) 112.13 0.000121 -0.01 112.13 165. A(H 51,C 19,H 52) 105.76 -0.000001 0.01 105.76 166. A(C 18,C 19,H 52) 108.27 -0.000025 -0.01 108.27 167. A(C 2,C 19,H 52) 109.27 0.000015 -0.01 109.26 168. A(C 18,C 19,H 51) 109.54 0.000025 0.01 109.55 169. A(C 2,C 19,H 51) 109.19 0.000004 -0.01 109.18 170. A(C 2,C 19,C 18) 114.45 -0.000016 0.01 114.46 171. A(C 8,H 45,C 15) 62.72 0.000340 -0.03 62.69 172. D(H 22,C 1,C 0,H 20) -179.43 0.000036 -0.03 -179.47 173. D(C 2,C 1,C 0,H 21) 178.40 0.000070 -0.26 178.14 174. D(H 22,C 1,C 0,H 21) 0.35 0.000014 0.01 0.36 175. D(C 2,C 1,C 0,H 20) -1.38 0.000092 -0.30 -1.69 176. D(C 3,C 2,C 1,C 0) -75.89 0.000697 -2.40 -78.29 177. D(C 4,C 2,C 1,H 22) -136.37 0.000738 -2.40 -138.77 178. D(C 19,C 2,C 1,C 0) 164.04 0.000677 -2.40 161.64 179. D(C 4,C 2,C 1,C 0) 45.53 0.000684 -2.40 43.13 180. D(C 3,C 2,C 1,H 22) 102.21 0.000751 -2.40 99.81 181. D(H 24,C 3,C 2,C 19) -59.33 -0.000021 0.08 -59.25 182. D(H 24,C 3,C 2,C 4) 60.88 -0.000004 0.11 60.99 183. D(H 23,C 3,C 2,C 4) -178.35 0.000002 0.09 -178.26 184. D(H 23,C 3,C 2,C 1) -57.07 -0.000061 0.23 -56.84 185. D(H 24,C 3,C 2,C 1) -177.84 -0.000067 0.25 -177.59 186. D(H 23,C 3,C 2,C 19) 61.44 -0.000015 0.06 61.50 187. D(H 26,C 4,C 2,C 19) 174.83 0.000038 -0.14 174.69 188. D(C 5,C 4,C 2,C 1) 171.57 0.000005 -0.03 171.54 189. D(H 26,C 4,C 2,C 3) 53.24 0.000052 -0.17 53.07 190. D(H 26,C 4,C 2,C 1) -66.75 0.000024 -0.11 -66.86 191. D(C 5,C 4,C 2,C 19) 53.15 0.000020 -0.05 53.09 192. D(C 5,C 4,C 2,C 3) -68.44 0.000034 -0.08 -68.53 193. D(H 28,C 5,C 4,H 27) -56.80 -0.000010 0.03 -56.77 194. D(H 28,C 5,C 4,H 26) 58.57 0.000005 0.03 58.60 195. D(C 6,C 5,C 4,H 27) 65.21 0.000005 0.04 65.25 196. D(H 28,C 5,C 4,C 2) -178.96 -0.000016 0.02 -178.94 197. D(C 6,C 5,C 4,H 26) -179.41 0.000020 0.04 -179.37 198. D(C 6,C 5,C 4,C 2) -56.94 -0.000001 0.02 -56.92 199. D(C 8,C 6,C 5,C 4) 179.84 0.000136 -0.09 179.75 200. D(C 7,C 6,C 5,H 29) 169.92 -0.000052 -0.01 169.91 201. D(C 7,C 6,C 5,C 4) -68.26 -0.000077 0.00 -68.26 202. D(C 7,C 6,C 5,H 28) 52.70 -0.000062 0.00 52.70 203. D(C 8,C 6,C 5,H 29) 58.02 0.000161 -0.10 57.92 204. D(C 8,C 6,C 5,H 28) -59.20 0.000152 -0.09 -59.29 205. D(H 31,C 7,C 6,C 8) -43.52 0.000091 -0.20 -43.72 206. D(H 31,C 7,C 6,C 5) -163.79 0.000062 -0.21 -163.99 207. D(H 30,C 7,C 6,C 18) -163.46 0.000162 -0.21 -163.67 208. D(H 30,C 7,C 6,C 8) 78.19 0.000134 -0.22 77.97 209. D(H 31,C 7,C 6,C 18) 74.83 0.000119 -0.19 74.63 210. D(H 30,C 7,C 6,C 5) -42.08 0.000106 -0.22 -42.30 211. D(C 15,C 8,C 6,C 7) 94.81 0.000262 -0.12 94.69 212. D(C 15,C 8,C 6,C 5) -147.88 0.000226 -0.07 -147.95 213. D(C 9,C 8,C 6,C 18) 153.48 -0.000071 -0.06 153.42 214. D(C 9,C 8,C 6,C 7) -87.58 -0.000110 -0.01 -87.60 215. D(C 9,C 8,C 6,C 5) 29.73 -0.000147 0.04 29.77 216. D(C 15,C 8,C 6,C 18) -24.13 0.000302 -0.17 -24.30 217. D(H 33,C 9,C 8,H 45) -163.96 0.000077 0.05 -163.91 218. D(H 33,C 9,C 8,C 15) -115.45 -0.000302 0.22 -115.23 219. D(H 33,C 9,C 8,C 6) 66.91 0.000060 0.11 67.02 220. D(C 10,C 9,C 8,H 45) -41.67 0.000082 0.02 -41.64 221. D(C 10,C 9,C 8,C 15) 6.84 -0.000298 0.19 7.03 222. D(C 10,C 9,C 8,C 6) -170.80 0.000065 0.08 -170.72 223. D(H 35,C 10,C 9,H 33) -166.56 0.000024 -0.04 -166.60 224. D(H 35,C 10,C 9,C 8) 74.41 0.000105 0.00 74.41 225. D(C 11,C 10,C 9,H 34) -171.11 -0.000008 -0.04 -171.15 226. D(C 11,C 10,C 9,H 33) 71.78 -0.000020 -0.04 71.74 227. D(C 11,C 10,C 9,C 8) -47.25 0.000060 0.00 -47.25 228. D(H 35,C 10,C 9,H 34) -49.45 0.000036 -0.04 -49.48 229. D(H 37,C 11,C 10,H 35) -177.57 0.000136 -0.05 -177.62 230. D(H 37,C 11,C 10,C 9) -56.65 -0.000023 -0.04 -56.69 231. D(H 37,C 11,C 10,H 36) 64.37 0.000051 -0.04 64.33 232. D(C 12,C 11,C 10,H 36) -174.75 -0.000056 -0.03 -174.78 233. D(C 12,C 11,C 10,H 35) -56.69 0.000028 -0.03 -56.72 234. D(C 12,C 11,C 10,C 9) 64.22 -0.000131 -0.02 64.20 235. D(C 14,C 12,C 11,H 38) -40.28 0.000094 -0.12 -40.39 236. D(C 14,C 12,C 11,H 37) -155.92 0.000037 -0.11 -156.03 237. D(C 14,C 12,C 11,C 10) 83.50 -0.000003 -0.13 83.37 238. D(C 13,C 12,C 11,H 38) 78.92 0.000034 -0.14 78.78 239. D(C 13,C 12,C 11,H 37) -36.73 -0.000022 -0.13 -36.86 240. D(C 13,C 12,C 11,C 10) -157.31 -0.000062 -0.15 -157.46 241. D(H 40,C 13,C 12,C 15) -48.21 0.000055 0.00 -48.21 242. D(H 40,C 13,C 12,C 14) -167.65 -0.000039 -0.00 -167.65 243. D(H 40,C 13,C 12,C 11) 72.24 -0.000054 0.02 72.26 244. D(H 39,C 13,C 12,C 15) 75.07 0.000005 0.00 75.07 245. D(H 39,C 13,C 12,C 14) -44.37 -0.000090 -0.00 -44.37 246. D(H 39,C 13,C 12,C 11) -164.47 -0.000104 0.02 -164.45 247. D(H 43,C 14,C 12,C 15) 67.29 -0.000010 -0.06 67.23 248. D(H 43,C 14,C 12,C 13) -173.64 0.000038 -0.05 -173.68 249. D(H 43,C 14,C 12,C 11) -55.68 0.000036 -0.06 -55.74 250. D(H 42,C 14,C 12,C 15) -54.27 0.000047 -0.08 -54.34 251. D(H 42,C 14,C 12,C 13) 64.80 0.000095 -0.06 64.74 252. D(H 42,C 14,C 12,C 11) -177.24 0.000094 -0.08 -177.32 253. D(C 16,C 15,C 12,C 14) 68.16 -0.000026 0.15 68.31 254. D(C 16,C 15,C 12,C 13) -51.20 -0.000010 0.15 -51.05 255. D(C 8,C 15,C 12,C 14) -125.87 -0.000211 0.33 -125.54 256. D(C 8,C 15,C 12,C 13) 114.76 -0.000195 0.33 115.09 257. D(C 8,C 15,C 12,C 11) -3.21 -0.000167 0.32 -2.89 258. D(C 16,C 15,C 8,H 45) -95.97 -0.000096 0.08 -95.89 259. D(C 16,C 15,C 8,C 9) -175.21 0.000130 -0.17 -175.39 260. D(C 16,C 15,C 8,C 6) 2.36 -0.000247 -0.06 2.30 261. D(C 16,C 15,C 12,C 11) -169.17 0.000018 0.14 -169.03 262. D(C 12,C 15,C 8,H 45) 98.78 0.000214 -0.11 98.67 263. D(C 12,C 15,C 8,C 9) 19.54 0.000441 -0.37 19.18 0.26 264. D(C 12,C 15,C 8,C 6) -162.88 0.000064 -0.26 -163.13 265. D(H 46,C 16,C 15,H 45) 37.99 -0.000314 0.48 38.47 0.26 266. D(H 46,C 16,C 15,C 12) -81.32 -0.000400 0.58 -80.74 267. D(H 46,C 16,C 15,C 8) 112.63 -0.000228 0.40 113.03 268. D(C 17,C 16,C 15,H 45) -84.28 -0.000185 0.41 -83.87 0.25 269. D(C 17,C 16,C 15,C 12) 156.41 -0.000271 0.51 156.92 270. D(C 17,C 16,C 15,C 8) -9.64 -0.000099 0.33 -9.31 271. D(H 48,C 17,C 16,H 47) 39.86 0.000114 -0.34 39.52 272. D(H 48,C 17,C 16,H 46) 155.82 0.000042 -0.35 155.47 273. D(H 48,C 17,C 16,C 15) -83.11 0.000195 -0.32 -83.43 274. D(C 18,C 17,C 16,H 47) 161.89 0.000098 -0.35 161.54 275. D(C 18,C 17,C 16,H 46) -82.14 0.000026 -0.36 -82.51 276. D(C 18,C 17,C 16,C 15) 38.93 0.000178 -0.34 38.59 277. D(C 19,C 18,C 17,H 49) 51.08 -0.000085 0.12 51.20 278. D(C 19,C 18,C 17,H 48) -65.32 -0.000151 0.14 -65.18 279. D(C 19,C 18,C 17,C 16) 172.04 -0.000074 0.14 172.18 280. D(C 6,C 18,C 17,H 49) 177.25 -0.000037 0.09 177.34 281. D(C 6,C 18,C 17,H 48) 60.85 -0.000103 0.12 60.96 282. D(C 6,C 18,C 17,C 16) -61.79 -0.000025 0.11 -61.68 283. D(C 19,C 18,C 6,C 8) 179.88 -0.000137 0.10 179.98 284. D(C 19,C 18,C 6,C 7) 68.05 0.000076 0.01 68.05 285. D(C 19,C 18,C 6,C 5) -53.72 0.000050 0.00 -53.72 286. D(C 17,C 18,C 6,C 8) 53.66 -0.000068 0.14 53.80 287. D(C 17,C 18,C 6,C 7) -58.17 0.000144 0.04 -58.13 288. D(C 17,C 18,C 6,C 5) -179.94 0.000118 0.04 -179.90 289. D(C 2,C 19,C 18,H 50) -61.36 0.000005 -0.02 -61.38 290. D(C 2,C 19,C 18,C 17) -179.75 -0.000032 -0.03 -179.78 291. D(C 2,C 19,C 18,C 6) 54.83 0.000017 -0.01 54.82 292. D(H 51,C 19,C 2,C 4) 70.79 0.000019 0.04 70.82 293. D(H 51,C 19,C 2,C 3) -167.62 0.000017 0.05 -167.57 294. D(H 51,C 19,C 2,C 1) -49.06 0.000097 -0.15 -49.21 295. D(C 18,C 19,C 2,C 4) -52.40 -0.000006 0.03 -52.37 296. D(C 18,C 19,C 2,C 3) 69.20 -0.000008 0.04 69.24 297. D(H 51,C 19,C 18,C 6) -68.17 0.000004 -0.01 -68.18 298. D(C 18,C 19,C 2,C 1) -172.24 0.000072 -0.17 -172.41 299. D(H 51,C 19,C 18,H 50) 175.65 -0.000008 -0.02 175.63 300. D(H 51,C 19,C 18,C 17) 57.26 -0.000045 -0.04 57.23 301. D(C 8,H 45,C 15,C 16) 117.82 0.000215 0.01 117.83 302. D(C 8,H 45,C 15,C 12) -117.76 -0.000269 -0.03 -117.79 303. D(C 15,H 45,C 8,C 9) 119.42 0.000012 -0.11 119.30 304. D(C 15,H 45,C 8,C 6) -109.86 -0.000049 -0.09 -109.95 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 0.737 %) Internal coordinates : 0.000 s ( 0.016 %) B/P matrices and projection : 0.012 s ( 4.054 %) Hessian update/contruction : 0.272 s (89.935 %) Making the step : 0.012 s ( 3.977 %) Converting the step to Cartesian: 0.001 s ( 0.294 %) Storing new data : 0.000 s ( 0.018 %) Checking convergence : 0.000 s ( 0.015 %) Final printing : 0.003 s ( 0.954 %) Total time : 0.303 s Time for energy+gradient : 71.648 s Time for complete geometry iter : 1101.507 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 27 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.637916 -0.194032 -1.338553 C 4.514786 -0.908805 -1.343466 C 3.303830 -0.660146 -0.457658 C 3.610060 -1.220557 0.942506 C 2.984263 0.844358 -0.383665 C 1.661978 1.155597 0.319676 C 0.468533 0.441563 -0.345666 C 0.212142 1.048734 -1.760342 C -0.854466 0.717972 0.322447 C -1.049773 2.032414 1.009580 C -2.322212 2.128654 1.835926 C -3.490749 1.612089 1.017898 C -3.362695 0.117163 0.677236 C -4.231765 -0.144174 -0.566522 C -3.866651 -0.749581 1.839112 C -1.891131 -0.262173 0.350016 C -1.678257 -1.654429 -0.254857 C -0.395843 -1.823137 -1.061573 C 0.759263 -1.079328 -0.407872 C 2.096367 -1.382575 -1.082188 H 5.773864 0.676048 -0.690269 H 6.474412 -0.456545 -1.987949 H 4.446075 -1.774608 -2.012568 H 3.867760 -2.287767 0.880337 H 2.764709 -1.119230 1.640084 H 4.472523 -0.695580 1.376416 H 3.790843 1.373001 0.144959 H 2.968924 1.256602 -1.405332 H 1.509602 2.244457 0.308131 H 1.720248 0.849517 1.378014 H 0.297246 2.143589 -1.731695 H -0.774984 0.788650 -2.167678 H 0.969593 0.671012 -2.458874 H -1.042266 2.786979 0.199855 H -0.154645 2.247608 1.609542 H -2.205511 1.545701 2.765497 H -2.478993 3.169872 2.144548 H -3.546006 2.191506 0.080583 H -4.445285 1.769141 1.539757 H -4.429204 -1.210460 -0.733383 H -3.781570 0.283211 -1.475939 H -5.204113 0.345463 -0.415292 H -3.738360 -1.821508 1.631283 H -3.346847 -0.515249 2.780913 H -4.939492 -0.569542 1.994227 H -1.274310 -0.262831 1.376817 H -1.689999 -2.377338 0.575401 H -2.550517 -1.897509 -0.870485 H -0.533439 -1.461934 -2.092172 H -0.157458 -2.892579 -1.142431 H 0.831948 -1.420852 0.642485 H 2.035646 -1.127169 -2.153893 H 2.264011 -2.471265 -1.042921 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.654116 -0.366666 -2.529499 1 C 6.0000 0 12.011 8.531709 -1.717392 -2.538783 2 C 6.0000 0 12.011 6.243334 -1.247495 -0.864848 3 C 6.0000 0 12.011 6.822025 -2.306518 1.781079 4 C 6.0000 0 12.011 5.639440 1.595605 -0.725023 5 C 6.0000 0 12.011 3.140684 2.183762 0.604100 6 C 6.0000 0 12.011 0.885400 0.834433 -0.653215 7 C 6.0000 0 12.011 0.400891 1.981821 -3.326565 8 C 6.0000 0 12.011 -1.614706 1.356770 0.609337 9 C 6.0000 0 12.011 -1.983784 3.840707 1.907831 10 C 6.0000 0 12.011 -4.388345 4.022572 3.469397 11 C 6.0000 0 12.011 -6.596560 3.046408 1.923548 12 C 6.0000 0 12.011 -6.354572 0.221407 1.279791 13 C 6.0000 0 12.011 -7.996878 -0.272450 -1.070571 14 C 6.0000 0 12.011 -7.306912 -1.416502 3.475419 15 C 6.0000 0 12.011 -3.573720 -0.495435 0.661435 16 C 6.0000 0 12.011 -3.171446 -3.126418 -0.481609 17 C 6.0000 0 12.011 -0.748035 -3.445229 -2.006082 18 C 6.0000 0 12.011 1.434798 -2.039634 -0.770766 19 C 6.0000 0 12.011 3.961559 -2.612689 -2.045039 20 H 1.0000 0 1.008 10.911021 1.277546 -1.304420 21 H 1.0000 0 1.008 12.234865 -0.862746 -3.756679 22 H 1.0000 0 1.008 8.401864 -3.353523 -3.803203 23 H 1.0000 0 1.008 7.309007 -4.323254 1.663596 24 H 1.0000 0 1.008 5.224543 -2.115038 3.099309 25 H 1.0000 0 1.008 8.451844 -1.314455 2.601049 26 H 1.0000 0 1.008 7.163655 2.594596 0.273933 27 H 1.0000 0 1.008 5.610453 2.374634 -2.655693 28 H 1.0000 0 1.008 2.852734 4.241410 0.582282 29 H 1.0000 0 1.008 3.250797 1.605354 2.604069 30 H 1.0000 0 1.008 0.561714 4.050796 -3.272430 31 H 1.0000 0 1.008 -1.464508 1.490333 -4.096318 32 H 1.0000 0 1.008 1.832266 1.268028 -4.646598 33 H 1.0000 0 1.008 -1.969597 5.266626 0.377671 34 H 1.0000 0 1.008 -0.292237 4.247363 3.041594 35 H 1.0000 0 1.008 -4.167813 2.920951 5.226031 36 H 1.0000 0 1.008 -4.684617 5.990190 4.052609 37 H 1.0000 0 1.008 -6.700980 4.141346 0.152281 38 H 1.0000 0 1.008 -8.400371 3.343192 2.909718 39 H 1.0000 0 1.008 -8.369983 -2.287437 -1.385893 40 H 1.0000 0 1.008 -7.146131 0.535190 -2.789121 41 H 1.0000 0 1.008 -9.834349 0.652830 -0.784789 42 H 1.0000 0 1.008 -7.064477 -3.442151 3.082678 43 H 1.0000 0 1.008 -6.324625 -0.973679 5.255164 44 H 1.0000 0 1.008 -9.334287 -1.076278 3.768543 45 H 1.0000 0 1.008 -2.408098 -0.496678 2.601807 46 H 1.0000 0 1.008 -3.193634 -4.492518 1.087351 47 H 1.0000 0 1.008 -4.819779 -3.585773 -1.644979 48 H 1.0000 0 1.008 -1.008053 -2.762656 -3.953633 49 H 1.0000 0 1.008 -0.297552 -5.466181 -2.158883 50 H 1.0000 0 1.008 1.572153 -2.685021 1.214120 51 H 1.0000 0 1.008 3.846813 -2.130041 -4.070268 52 H 1.0000 0 1.008 4.278361 -4.670014 -1.970835 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331294299297 0.00000000 0.00000000 C 2 1 0 1.520822589469 125.57812793 0.00000000 C 3 2 1 1.538927416221 108.17670180 281.73865493 C 3 2 1 1.539847263422 110.67000788 43.16454412 C 5 3 2 1.529704495089 113.59563694 171.53486452 C 6 5 3 1.541699117815 112.11596777 303.07397765 C 7 6 5 1.560673476691 109.76603185 291.74049573 C 7 6 5 1.507681685038 113.77412354 179.74675859 C 9 7 6 1.496013577667 118.63191312 29.76421753 C 10 9 7 1.520266451732 114.49097111 189.28064995 C 11 10 9 1.517065379590 109.27169728 312.74941771 C 12 11 10 1.538587821900 112.71333849 64.20180388 C 13 12 11 1.539647729919 107.26569977 202.54429576 C 13 12 11 1.534657606761 110.71948138 83.37142786 C 9 7 6 1.426926301975 121.34173061 212.04651711 C 16 9 7 1.532828852216 121.02286925 2.29979492 C 17 16 9 1.524414329551 115.22531275 350.68612293 C 18 17 16 1.521461306089 110.92884158 38.59578186 C 19 18 17 1.527909883396 112.19434850 172.17908674 H 1 2 3 1.093523276456 122.29399623 358.39207563 H 1 2 3 1.091033137069 121.02667254 178.21752970 H 2 1 3 1.096373302051 118.62749771 182.06449233 H 4 3 2 1.099641870599 110.40240816 303.15050842 H 4 3 2 1.100681520446 112.97129831 182.40079312 H 4 3 2 1.098963801353 109.96468577 61.70240584 H 5 3 2 1.099763008654 109.91014797 293.13431940 H 5 3 2 1.101809133548 108.89876644 48.87805471 H 6 5 3 1.099530896677 108.44857643 181.05230178 H 6 5 3 1.103249503985 109.81407670 64.46654901 H 8 7 6 1.098530661677 110.57159354 317.69836784 H 8 7 6 1.099083716565 113.04346282 196.00467460 H 8 7 6 1.097430366614 109.24922767 76.21675486 H 10 9 7 1.106832904491 105.19402580 67.01615451 H 10 9 7 1.098870674886 108.45083907 314.98825524 H 11 10 9 1.103428810309 109.62999283 74.41238038 H 11 10 9 1.097253021350 109.42347129 190.54266551 H 12 11 10 1.103328839217 108.53255553 303.30958775 H 12 11 10 1.099154248252 111.36159888 186.33043261 H 14 13 12 1.097173227730 112.91664510 195.54530875 H 14 13 12 1.101078596885 111.74836941 72.26317541 H 14 13 12 1.099124696411 108.21541401 313.96438639 H 15 13 12 1.099399341233 111.66797508 182.68267347 H 15 13 12 1.100952245141 111.86334918 304.25969919 H 15 13 12 1.098845950175 109.56942396 63.71930005 H 16 9 7 1.197826239209 69.07330683 98.19238737 H 17 16 9 1.100937528739 107.29785821 113.03139921 H 17 16 9 1.094954266057 108.23269015 226.61199857 H 18 17 16 1.100697639949 110.73310528 276.57089000 H 18 17 16 1.098668140650 109.22055230 160.06039766 H 19 18 17 1.106874276310 107.86211958 54.01514394 H 20 19 18 1.103391018458 109.54569704 57.22786699 H 20 19 18 1.102220854537 108.26520495 302.35059854 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515781629322 0.00000000 0.00000000 C 2 1 0 2.873938192377 125.57812793 0.00000000 C 3 2 1 2.908151356640 108.17670180 281.73865493 C 3 2 1 2.909889615936 110.67000788 43.16454412 C 5 3 2 2.890722561547 113.59563694 171.53486452 C 6 5 3 2.913389113579 112.11596777 303.07397765 C 7 6 5 2.949245455420 109.76603185 291.74049573 C 7 6 5 2.849105481850 113.77412354 179.74675859 C 9 7 6 2.827055954419 118.63191312 29.76421753 C 10 9 7 2.872887244361 114.49097111 189.28064995 C 11 10 9 2.866838094678 109.27169728 312.74941771 C 12 11 10 2.907509616378 112.71333849 64.20180388 C 13 12 11 2.909512552261 107.26569977 202.54429576 C 13 12 11 2.900082586117 110.71948138 83.37142786 C 9 7 6 2.696499924021 121.34173061 212.04651711 C 16 9 7 2.896626740860 121.02286925 2.29979492 C 17 16 9 2.880725597477 115.22531275 350.68612293 C 18 17 16 2.875145191866 110.92884158 38.59578186 C 19 18 17 2.887331236929 112.19434850 172.17908674 H 1 2 3 2.066459513570 122.29399623 358.39207563 H 1 2 3 2.061753832094 121.02667254 178.21752970 H 2 1 3 2.071845281418 118.62749771 182.06449233 H 4 3 2 2.078021980824 110.40240816 303.15050842 H 4 3 2 2.079986634311 112.97129831 182.40079312 H 4 3 2 2.076740615650 109.96468577 61.70240584 H 5 3 2 2.078250898573 109.91014797 293.13431940 H 5 3 2 2.082117514260 108.89876644 48.87805471 H 6 5 3 2.077812270504 108.44857643 181.05230178 H 6 5 3 2.084839419917 109.81407670 64.46654901 H 8 7 6 2.075922100285 110.57159354 317.69836784 H 8 7 6 2.076967222561 113.04346282 196.00467460 H 8 7 6 2.073842843949 109.24922767 76.21675486 H 10 9 7 2.091611065500 105.19402580 67.01615451 H 10 9 7 2.076564632131 108.45083907 314.98825524 H 11 10 9 2.085178259763 109.62999283 74.41238038 H 11 10 9 2.073507709970 109.42347129 190.54266551 H 12 11 10 2.084989341777 108.53255553 303.30958775 H 12 11 10 2.077100508133 111.36159888 186.33043261 H 14 13 12 2.073356921880 112.91664510 195.54530875 H 14 13 12 2.080737000034 111.74836941 72.26317541 H 14 13 12 2.077044663245 108.21541401 313.96438639 H 15 13 12 2.077563666745 111.66797508 182.68267347 H 15 13 12 2.080498229842 111.86334918 304.25969919 H 15 13 12 2.076517909199 109.56942396 63.71930005 H 16 9 7 2.263563548130 69.07330683 98.19238737 H 17 16 9 2.080470419872 107.29785821 113.03139921 H 17 16 9 2.069163692016 108.23269015 226.61199857 H 18 17 16 2.080017095757 110.73310528 276.57089000 H 18 17 16 2.076181897892 109.22055230 160.06039766 H 19 18 17 2.091689246909 107.86211958 54.01514394 H 20 19 18 2.085106843514 109.54569704 57.22786699 H 20 19 18 2.082895554172 108.26520495 302.35059854 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19145 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43523 la=0 lb=0: 6648 shell pairs la=1 lb=0: 7319 shell pairs la=1 lb=1: 2041 shell pairs la=2 lb=0: 1944 shell pairs la=2 lb=1: 1049 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.305017869926 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.656e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554556 Total number of batches ... 8688 Average number of points per batch ... 63 Average number of grid points per atom ... 10463 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57792 Total number of batches ... 483 Average number of points per batch ... 119 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124939 Total number of batches ... 1004 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243069 Total number of batches ... 1927 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7705479081412250 0.00e+00 3.87e-05 2.66e-03 1.15e-02 0.700 5.6 2 -780.7707409214606287 -1.93e-04 3.60e-05 2.59e-03 9.55e-03 0.700 2.0 ***Turning on AO-DIIS*** 3 -780.7709062133637872 -1.65e-04 3.37e-05 2.54e-03 7.64e-03 0.700 1.9 4 -780.7710390376853411 -1.33e-04 9.22e-05 6.98e-03 5.77e-03 0.000 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7714274711004236 -3.88e-04 1.07e-05 6.08e-04 6.72e-04 2.1 *** Restarting incremental Fock matrix formation *** 6 -780.7714318345349511 -4.36e-06 6.39e-06 2.77e-04 1.41e-04 5.5 7 -780.7714328216568447 -9.87e-07 3.21e-06 1.45e-04 4.53e-05 2.7 8 -780.7714329634529804 -1.42e-07 7.98e-07 4.26e-05 7.53e-06 2.5 9 -780.7714329565176286 6.94e-09 4.14e-07 1.91e-05 9.06e-06 2.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.642 sec) Old exchange energy : -62.124960022 Eh New exchange energy : -62.124953171 Eh Exchange energy change after final integration : 0.000006850 Eh Total energy after final integration : -780.771426106 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77142610605927 Eh -21245.87062 eV Components: Nuclear Repulsion : 1735.30501786992568 Eh 47220.05016 eV Electronic Energy : -2516.07645082644331 Eh -68465.92097 eV One Electron Energy: -4479.65103051312235 Eh -121897.50169 eV Two Electron Energy: 1963.57457968667904 Eh 53431.58072 eV Virial components: Potential Energy : -1551.97763792164096 Eh -42231.45853 eV Kinetic Energy : 771.20621181558170 Eh 20985.58791 eV Virial Ratio : 2.01240292692659 DFT components: N(Alpha) : 75.999988278556 electrons N(Beta) : 75.999988278556 electrons N(Total) : 151.999976557112 electrons E(XC) : -58.014235073512 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.9354e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.9051e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.1401e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 6.7240e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.0593e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1917e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 35 sec Finished LeanSCF after 37.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 103.6 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1601, 0.0015, -0.0523) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.771426106059 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.2 sec) XC gradient ... done ( 5.1 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000423348 -0.000629983 0.000711000 2 C : -0.000165288 0.000333002 -0.000287353 3 C : 0.000187364 -0.000582580 0.000413899 4 C : 0.000256749 0.000513877 0.000156568 5 C : -0.000428496 -0.000053075 -0.000464909 6 C : 0.000026332 0.000112965 0.000029514 7 C : -0.000107481 -0.000351628 0.000818845 8 C : -0.000389761 0.000021594 -0.000045184 9 C : -0.002018184 -0.001706376 -0.000122051 10 C : -0.000190485 -0.001016188 0.000523775 11 C : -0.000051270 0.000049593 -0.000165296 12 C : 0.000064829 -0.000207580 -0.000149028 13 C : -0.000129352 -0.000030982 -0.000493910 14 C : -0.000078928 0.000155688 0.000189981 15 C : -0.000207235 0.000144061 -0.000278726 16 C : 0.003513897 0.002115380 0.003720137 17 C : -0.000539496 -0.000725883 0.000256778 18 C : -0.000438306 -0.000125900 -0.000359756 19 C : 0.000023381 0.000088721 0.000152656 20 C : 0.000037528 -0.000200098 0.000175764 21 H : 0.000004733 -0.000021174 0.000035639 22 H : -0.000011777 0.000025845 -0.000026728 23 H : -0.000370628 0.000550070 -0.000655309 24 H : -0.000040307 -0.000000232 -0.000001245 25 H : 0.000030973 0.000047927 0.000010165 26 H : 0.000000855 0.000002182 0.000011174 27 H : 0.000031366 0.000004616 -0.000046236 28 H : 0.000008730 0.000005005 -0.000000978 29 H : -0.000023915 0.000003807 0.000035605 30 H : 0.000038862 -0.000046161 -0.000043476 31 H : 0.000172500 -0.000015009 -0.000051952 32 H : -0.000033749 0.000138400 0.000068274 33 H : 0.000020199 -0.000036008 0.000059611 34 H : 0.000089594 0.000040955 -0.000134559 35 H : 0.000086388 -0.000053664 -0.000009424 36 H : 0.000182410 0.000069788 0.000050602 37 H : -0.000023731 -0.000021949 0.000077953 38 H : -0.000021035 -0.000109549 -0.000098409 39 H : 0.000028322 -0.000009211 0.000053001 40 H : 0.000030154 -0.000014424 -0.000027736 41 H : 0.000027359 0.000032297 0.000030363 42 H : -0.000042593 -0.000059668 -0.000060219 43 H : 0.000109176 -0.000031910 -0.000019631 44 H : -0.000013163 0.000055479 0.000020389 45 H : -0.000028151 -0.000050951 0.000058627 46 H : -0.000813467 0.001508854 -0.003895794 47 H : 0.000611948 0.000030586 -0.000071077 48 H : 0.000123348 -0.000157329 -0.000093803 49 H : -0.000050758 0.000198554 0.000081528 50 H : 0.000062187 0.000032347 -0.000109565 51 H : 0.000004688 0.000048105 -0.000022636 52 H : 0.000034849 -0.000081792 -0.000013544 53 H : -0.000014514 0.000009606 0.000006682 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000001 Difference to rotation invariance: : -0.0002720501 0.0001271498 0.0005149156 Norm of the Cartesian gradient ... 0.0080127088 RMS gradient ... 0.0006354491 MAX gradient ... 0.0038957935 ------- TIMINGS ------- Total SCF gradient time .... 23.179 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.148 sec ( 0.6%) RI-J Coulomb gradient .... 0.687 sec ( 3.0%) COSX gradient .... 17.202 sec ( 74.2%) XC gradient .... 5.139 sec ( 22.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.2 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 53 Number of internal coordinates .... 304 Current Energy .... -780.771426106 Eh Current gradient norm .... 0.008012709 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002717895 -0.001900005 0.000619267 0.002169722 0.002720914 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00271789 and components: 1. -0.00000983 2. 0.00027148 3. -0.00021937 4. -0.00024590 5. -0.00123340 6. -0.00313831 7. 0.02629884 8. -0.05141993 9. -0.02834830 10. -0.00060920 11. 0.00261425 12. 0.00110430 13. -0.00556985 14. -0.00541300 15. 0.03473849 16. 0.03184722 17. 0.02203132 18. 0.00271836 19. 0.00073852 20. 0.00304256 21. 0.00135014 22. -0.00055435 23. -0.00008170 24. 0.00004796 25. -0.00022127 26. -0.00015244 27. 0.00004870 28. 0.00009071 29. -0.00024650 30. 0.00060479 31. 0.00047507 32. -0.00114613 33. -0.00151949 34. 0.00040712 35. 0.00086240 36. 0.00430414 37. 0.00637846 38. 0.00005147 39. -0.00020358 40. 0.00075903 41. -0.00000654 42. -0.00005637 43. 0.00069828 44. 0.00061887 45. 0.00124790 46. 0.00053783 47. 0.00018231 48. -0.16196993 49. 0.47623206 50. -0.00263554 51. -0.00098995 52. 0.00083483 53. 0.00004565 54. -0.00254007 55. 0.00064711 56. -0.00020403 57. -0.00033111 58. -0.00039411 59. 0.00072489 60. 0.00027845 61. 0.00039641 62. -0.00070204 63. -0.00069669 64. 0.00122711 65. -0.00134715 66. 0.00077559 67. 0.00062718 68. -0.00063581 69. 0.00099760 70. -0.00000455 71. -0.00093322 72. -0.00071168 73. 0.00047949 74. 0.00017485 75. -0.00031070 76. 0.00000187 77. -0.00298623 78. 0.00160177 79. 0.00127847 80. 0.00067408 81. 0.00102848 82. -0.00118785 83. 0.00489924 84. -0.00073027 85. -0.00430781 86. 0.00041086 87. 0.01725500 88. -0.00789672 89. 0.01531679 90. -0.05298607 91. 0.02470038 92. -0.00146979 93. 0.01328022 94. -0.02397428 95. 0.00597176 96. 0.01261858 97. -0.00315613 98. -0.00435492 99. 0.01022176 100. -0.15589174 101. -0.05401438 102. 0.12414212 103. 0.01002760 104. -0.02325984 105. 0.00869458 106. 0.01711426 107. -0.01900011 108. -0.01073215 109. 0.00306425 110. -0.00289163 111. -0.00782764 112. 0.00467379 113. 0.00196498 114. -0.00029283 115. -0.00000117 116. 0.00180571 117. -0.00312480 118. -0.00159469 119. 0.00534296 120. 0.00158938 121. 0.00322119 122. -0.00532106 123. -0.00300640 124. 0.00269756 125. -0.01307140 126. 0.01835549 127. -0.00638471 128. 0.00238225 129. -0.00381468 130. -0.00005551 131. 0.00612880 132. -0.00287289 133. -0.00111470 134. 0.00163133 135. 0.00096808 136. 0.00079989 137. 0.00763433 138. -0.00213297 139. -0.00140867 140. -0.00564762 141. 0.00453902 142. -0.01028186 143. -0.06131799 144. 0.26254653 145. -0.01134843 146. -0.02906385 147. 0.00042124 148. -0.00290406 149. -0.01315864 150. 0.01758318 151. -0.00419345 152. 0.00306556 153. 0.01298740 154. -0.00535213 155. 0.00349727 156. -0.00692611 157. -0.00397294 158. -0.00104582 159. 0.00174441 160. 0.00657240 161. 0.00663180 162. -0.00261181 163. -0.00639591 164. -0.00500260 165. -0.00181127 166. -0.00291236 167. 0.00068774 168. -0.00066016 169. -0.00290404 170. 0.00694721 171. -0.10665479 172. 0.00031743 173. -0.00098433 174. 0.00009664 175. -0.00076354 176. -0.00360312 177. -0.00349277 178. -0.00442364 179. -0.00241730 180. -0.00467859 181. 0.00530944 182. 0.00565407 183. 0.00406696 184. 0.00366147 185. 0.00524858 186. 0.00372234 187. 0.01010155 188. 0.00941946 189. 0.00901354 190. 0.00812357 191. 0.01139744 192. 0.01030943 193. -0.00404878 194. -0.00272794 195. -0.00015644 196. -0.00291302 197. 0.00116440 198. 0.00097933 199. 0.03860163 200. -0.00886729 201. -0.01355241 202. -0.00740343 203. 0.04328675 204. 0.04475061 205. 0.03892577 206. 0.03911384 207. 0.03781566 208. 0.05323323 209. 0.02350820 210. 0.05342129 211. 0.00965986 212. -0.01268339 213. -0.04264528 214. -0.07427153 215. -0.09661478 216. 0.04128611 217. 0.05046157 218. -0.15875678 219. -0.07684949 220. 0.05755833 221. -0.15166003 222. -0.06975274 223. 0.01367369 224. 0.00914193 225. 0.00662762 226. 0.01750248 227. 0.01297072 228. 0.00279883 229. 0.02581876 230. 0.02295208 231. 0.02036805 232. 0.01876209 233. 0.02421279 234. 0.02134612 235. 0.04536126 236. 0.04262543 237. 0.04914895 238. 0.04817687 239. 0.04544104 240. 0.05196456 241. -0.00247807 242. 0.00105158 243. 0.00173999 244. -0.00590161 245. -0.00237197 246. -0.00168356 247. 0.00492477 248. 0.02088185 249. 0.02385328 250. 0.01271908 251. 0.02867617 252. 0.03164760 253. 0.03639990 254. 0.03027122 255. -0.19148983 256. -0.19761851 257. -0.20854459 258. -0.15738465 259. 0.02008068 260. -0.06415219 261. 0.01934514 262. 0.08222332 263. 0.25968865 264. 0.17545578 265. -0.25436007 266. -0.17439053 267. 0.05476746 268. -0.24932405 269. -0.16935451 270. 0.05980348 271. -0.02235532 272. -0.03188051 273. -0.03310127 274. -0.02297447 275. -0.03249966 276. -0.03372042 277. 0.01884686 278. 0.03083114 279. 0.02817863 280. 0.00866613 281. 0.02065041 282. 0.01799791 283. -0.03019494 284. 0.03028974 285. 0.02541005 286. -0.01924307 287. 0.04124161 288. 0.03636191 289. -0.01708915 290. -0.02568499 291. -0.01901249 292. -0.00457792 293. -0.00312152 294. -0.00220389 295. -0.00642898 296. -0.00497258 297. -0.01968131 298. -0.00405495 299. -0.01775797 300. -0.02635381 301. 0.01589409 302. -0.02790933 303. 0.05686802 304. 0.11302655 Lambda that maximizes along the TS mode: 0.00000345 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00028584 step = -0.05161417 In cycle 2: lambdaN = 0.00005592 step = -0.00034176 In cycle 3: lambdaN = 0.00002541 step = 0.00003051 In cycle 4: lambdaN = 0.00002455 step = 0.00000086 In cycle 5: lambdaN = 0.00002455 step = 0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0517 fct2 99990.0519 fct3 0.0000 lambda1 -0.0519 lambda2 -99990.0519 Using lambda anyway Hessian diagonal increased by 0.0021 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00061789 and components: 1. -0.00000983 2. 0.00027148 3. -0.00021937 4. -0.00024590 5. -0.00123340 6. -0.00313831 7. 0.02629884 8. -0.05141993 9. -0.02834830 10. -0.00060920 11. 0.00261425 12. 0.00110430 13. -0.00556985 14. -0.00541300 15. 0.03473849 16. 0.03184722 17. 0.02203132 18. 0.00271836 19. 0.00073852 20. 0.00304256 21. 0.00135014 22. -0.00055435 23. -0.00008170 24. 0.00004796 25. -0.00022127 26. -0.00015244 27. 0.00004870 28. 0.00009071 29. -0.00024650 30. 0.00060479 31. 0.00047507 32. -0.00114613 33. -0.00151949 34. 0.00040712 35. 0.00086240 36. 0.00430414 37. 0.00637846 38. 0.00005147 39. -0.00020358 40. 0.00075903 41. -0.00000654 42. -0.00005637 43. 0.00069828 44. 0.00061887 45. 0.00124790 46. 0.00053783 47. 0.00018231 48. -0.16196993 49. 0.47623206 50. -0.00263554 51. -0.00098995 52. 0.00083483 53. 0.00004565 54. -0.00254007 55. 0.00064711 56. -0.00020403 57. -0.00033111 58. -0.00039411 59. 0.00072489 60. 0.00027845 61. 0.00039641 62. -0.00070204 63. -0.00069669 64. 0.00122711 65. -0.00134715 66. 0.00077559 67. 0.00062718 68. -0.00063581 69. 0.00099760 70. -0.00000455 71. -0.00093322 72. -0.00071168 73. 0.00047949 74. 0.00017485 75. -0.00031070 76. 0.00000187 77. -0.00298623 78. 0.00160177 79. 0.00127847 80. 0.00067408 81. 0.00102848 82. -0.00118785 83. 0.00489924 84. -0.00073027 85. -0.00430781 86. 0.00041086 87. 0.01725500 88. -0.00789672 89. 0.01531679 90. -0.05298607 91. 0.02470038 92. -0.00146979 93. 0.01328022 94. -0.02397428 95. 0.00597176 96. 0.01261858 97. -0.00315613 98. -0.00435492 99. 0.01022176 100. -0.15589174 101. -0.05401438 102. 0.12414212 103. 0.01002760 104. -0.02325984 105. 0.00869458 106. 0.01711426 107. -0.01900011 108. -0.01073215 109. 0.00306425 110. -0.00289163 111. -0.00782764 112. 0.00467379 113. 0.00196498 114. -0.00029283 115. -0.00000117 116. 0.00180571 117. -0.00312480 118. -0.00159469 119. 0.00534296 120. 0.00158938 121. 0.00322119 122. -0.00532106 123. -0.00300640 124. 0.00269756 125. -0.01307140 126. 0.01835549 127. -0.00638471 128. 0.00238225 129. -0.00381468 130. -0.00005551 131. 0.00612880 132. -0.00287289 133. -0.00111470 134. 0.00163133 135. 0.00096808 136. 0.00079989 137. 0.00763433 138. -0.00213297 139. -0.00140867 140. -0.00564762 141. 0.00453902 142. -0.01028186 143. -0.06131799 144. 0.26254653 145. -0.01134843 146. -0.02906385 147. 0.00042124 148. -0.00290406 149. -0.01315864 150. 0.01758318 151. -0.00419345 152. 0.00306556 153. 0.01298740 154. -0.00535213 155. 0.00349727 156. -0.00692611 157. -0.00397294 158. -0.00104582 159. 0.00174441 160. 0.00657240 161. 0.00663180 162. -0.00261181 163. -0.00639591 164. -0.00500260 165. -0.00181127 166. -0.00291236 167. 0.00068774 168. -0.00066016 169. -0.00290404 170. 0.00694721 171. -0.10665479 172. 0.00031743 173. -0.00098433 174. 0.00009664 175. -0.00076354 176. -0.00360312 177. -0.00349277 178. -0.00442364 179. -0.00241730 180. -0.00467859 181. 0.00530944 182. 0.00565407 183. 0.00406696 184. 0.00366147 185. 0.00524858 186. 0.00372234 187. 0.01010155 188. 0.00941946 189. 0.00901354 190. 0.00812357 191. 0.01139744 192. 0.01030943 193. -0.00404878 194. -0.00272794 195. -0.00015644 196. -0.00291302 197. 0.00116440 198. 0.00097933 199. 0.03860163 200. -0.00886729 201. -0.01355241 202. -0.00740343 203. 0.04328675 204. 0.04475061 205. 0.03892577 206. 0.03911384 207. 0.03781566 208. 0.05323323 209. 0.02350820 210. 0.05342129 211. 0.00965986 212. -0.01268339 213. -0.04264528 214. -0.07427153 215. -0.09661478 216. 0.04128611 217. 0.05046157 218. -0.15875678 219. -0.07684949 220. 0.05755833 221. -0.15166003 222. -0.06975274 223. 0.01367369 224. 0.00914193 225. 0.00662762 226. 0.01750248 227. 0.01297072 228. 0.00279883 229. 0.02581876 230. 0.02295208 231. 0.02036805 232. 0.01876209 233. 0.02421279 234. 0.02134612 235. 0.04536126 236. 0.04262543 237. 0.04914895 238. 0.04817687 239. 0.04544104 240. 0.05196456 241. -0.00247807 242. 0.00105158 243. 0.00173999 244. -0.00590161 245. -0.00237197 246. -0.00168356 247. 0.00492477 248. 0.02088185 249. 0.02385328 250. 0.01271908 251. 0.02867617 252. 0.03164760 253. 0.03639990 254. 0.03027122 255. -0.19148983 256. -0.19761851 257. -0.20854459 258. -0.15738465 259. 0.02008068 260. -0.06415219 261. 0.01934514 262. 0.08222332 263. 0.25968865 264. 0.17545578 265. -0.25436007 266. -0.17439053 267. 0.05476746 268. -0.24932405 269. -0.16935451 270. 0.05980348 271. -0.02235532 272. -0.03188051 273. -0.03310127 274. -0.02297447 275. -0.03249966 276. -0.03372042 277. 0.01884686 278. 0.03083114 279. 0.02817863 280. 0.00866613 281. 0.02065041 282. 0.01799791 283. -0.03019494 284. 0.03028974 285. 0.02541005 286. -0.01924307 287. 0.04124161 288. 0.03636191 289. -0.01708915 290. -0.02568499 291. -0.01901249 292. -0.00457792 293. -0.00312152 294. -0.00220389 295. -0.00642898 296. -0.00497258 297. -0.01968131 298. -0.00405495 299. -0.01775797 300. -0.02635381 301. 0.01589409 302. -0.02790933 303. 0.05686802 304. 0.11302655 Lambda that maximizes along the TS mode: 0.00001484 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00020331 step = 0.00020331 In cycle 2: lambdaN = -0.00059674 step = 0.00039343 In cycle 3: lambdaN = -0.00121499 step = 0.00061825 In cycle 4: lambdaN = -0.00171779 step = 0.00050280 In cycle 5: lambdaN = -0.00182566 step = 0.00010787 In cycle 6: lambdaN = -0.00182836 step = 0.00000270 In cycle 7: lambdaN = -0.00182837 step = 0.00000000 Lambda that minimizes along all other modes: -0.00182837 Calculated stepsize too large ( 0.7159 > 0.1000). Scaled with 0.1397. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0057353933 Transforming coordinates: Iter 0: RMS(Cart)= 0.0162515880 RMS(Int)= 0.3603217951 done Storing new coordinates .... done The predicted energy change is .... 0.007665362 Previously predicted energy change .... 0.007532379 Actually observed energy change .... -0.000208605 Ratio of predicted to observed change .... 0.027694394 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002086047 0.0000050000 NO RMS gradient 0.0002760113 0.0001000000 NO MAX gradient 0.0024508807 0.0003000000 NO RMS step 0.0057353933 0.0020000000 NO MAX step 0.0419042854 0.0040000000 NO ........................................................ Max(Bonds) 0.0026 Max(Angles) 0.18 Max(Dihed) 2.40 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3313 0.000015 -0.0000 1.3313 2. B(C 2,C 1) 1.5208 -0.000008 -0.0007 1.5202 3. B(C 3,C 2) 1.5389 0.000007 0.0001 1.5391 4. B(C 4,C 2) 1.5398 0.000008 -0.0005 1.5394 5. B(C 5,C 4) 1.5297 0.000042 -0.0000 1.5297 6. B(C 6,C 5) 1.5417 0.000090 0.0000 1.5417 7. B(C 7,C 6) 1.5607 0.000051 -0.0005 1.5602 8. B(C 8,C 6) 1.5077 -0.000481 0.0006 1.5083 9. B(C 9,C 8) 1.4960 -0.000632 0.0003 1.4963 10. B(C 10,C 9) 1.5203 -0.000200 0.0000 1.5203 11. B(C 11,C 10) 1.5171 -0.000007 -0.0000 1.5170 12. B(C 12,C 11) 1.5386 -0.000444 0.0000 1.5386 13. B(C 13,C 12) 1.5396 -0.000089 0.0001 1.5397 14. B(C 14,C 12) 1.5347 -0.000191 0.0002 1.5348 15. B(C 15,C 8) 1.4269 -0.001845 0.0002 1.4271 16. B(C 15,C 12) 1.5545 0.000096 -0.0002 1.5543 17. B(C 16,C 15) 1.5328 0.000724 -0.0005 1.5324 18. B(C 17,C 16) 1.5244 -0.000391 0.0001 1.5245 19. B(C 18,C 17) 1.5215 -0.000024 -0.0001 1.5214 20. B(C 18,C 6) 1.5497 -0.000090 0.0000 1.5497 21. B(C 19,C 18) 1.5279 -0.000049 -0.0000 1.5279 22. B(C 19,C 2) 1.5395 -0.000051 0.0002 1.5396 23. B(H 20,C 0) 1.0935 0.000004 -0.0002 1.0933 24. B(H 21,C 0) 1.0910 0.000001 -0.0000 1.0910 25. B(H 22,C 1) 1.0964 -0.000010 0.0001 1.0965 26. B(H 23,C 3) 1.0996 -0.000007 0.0001 1.0997 27. B(H 24,C 3) 1.1007 -0.000013 0.0000 1.1007 28. B(H 25,C 3) 1.0990 0.000004 -0.0000 1.0990 29. B(H 26,C 4) 1.0998 0.000003 -0.0000 1.0998 30. B(H 27,C 4) 1.1018 0.000001 0.0000 1.1018 31. B(H 28,C 5) 1.0995 0.000005 -0.0000 1.0995 32. B(H 29,C 5) 1.1032 -0.000025 0.0000 1.1033 33. B(H 30,C 7) 1.0985 -0.000001 0.0000 1.0986 34. B(H 31,C 7) 1.0991 -0.000029 -0.0000 1.0991 35. B(H 32,C 7) 1.0974 -0.000012 0.0000 1.0974 36. B(H 33,C 9) 1.1068 0.000126 -0.0000 1.1068 37. B(H 34,C 9) 1.0989 0.000056 -0.0001 1.0988 38. B(H 35,C 10) 1.1034 0.000027 -0.0000 1.1034 39. B(H 36,C 10) 1.0973 0.000004 0.0000 1.0973 40. B(H 37,C 11) 1.1033 0.000027 -0.0000 1.1033 41. B(H 38,C 11) 1.0992 -0.000001 0.0000 1.0992 42. B(H 39,C 13) 1.0972 0.000010 0.0000 1.0972 43. B(H 40,C 13) 1.1011 0.000001 -0.0000 1.1011 44. B(H 41,C 13) 1.0991 0.000004 -0.0000 1.0991 45. B(H 42,C 14) 1.0994 0.000047 -0.0000 1.0994 46. B(H 43,C 14) 1.1010 0.000022 -0.0000 1.1009 47. B(H 44,C 14) 1.0988 0.000028 -0.0000 1.0988 48. B(H 45,C 15) 1.1978 -0.002451 0.0026 1.2004 49. B(H 45,C 8) 1.5000 -0.002396 -0.0021 1.4979 0.48 50. B(H 46,C 16) 1.1009 -0.000082 0.0000 1.1010 51. B(H 47,C 16) 1.0950 -0.000009 0.0000 1.0950 52. B(H 48,C 17) 1.1007 -0.000003 -0.0000 1.1007 53. B(H 49,C 17) 1.0987 -0.000011 -0.0000 1.0987 54. B(H 50,C 18) 1.1069 -0.000037 0.0000 1.1069 55. B(H 51,C 19) 1.1034 -0.000007 -0.0000 1.1034 56. B(H 52,C 19) 1.1022 -0.000011 0.0000 1.1022 57. A(H 20,C 0,H 21) 116.68 0.000006 0.00 116.68 58. A(C 1,C 0,H 21) 121.03 0.000013 -0.03 120.99 59. A(C 1,C 0,H 20) 122.29 -0.000019 0.03 122.33 60. A(C 2,C 1,H 22) 115.76 0.000007 -0.18 115.59 61. A(C 0,C 1,C 2) 125.58 -0.000010 0.17 125.74 62. A(C 0,C 1,H 22) 118.63 0.000006 0.00 118.63 63. A(C 4,C 2,C 19) 108.37 -0.000032 0.03 108.41 64. A(C 3,C 2,C 4) 110.69 -0.000032 -0.01 110.69 65. A(C 1,C 2,C 4) 110.67 0.000012 0.18 110.85 66. A(C 1,C 2,C 3) 108.18 0.000010 -0.14 108.04 67. A(C 3,C 2,C 19) 110.75 0.000064 0.01 110.76 68. A(C 1,C 2,C 19) 108.15 -0.000021 -0.08 108.07 69. A(H 24,C 3,H 25) 107.97 -0.000011 0.04 108.02 70. A(H 23,C 3,H 25) 107.58 -0.000002 0.01 107.59 71. A(H 23,C 3,H 24) 107.77 0.000006 -0.02 107.74 72. A(C 2,C 3,H 23) 110.40 -0.000014 0.02 110.42 73. A(C 2,C 3,H 25) 109.96 0.000015 -0.05 109.92 74. A(C 2,C 3,H 24) 112.97 0.000005 -0.00 112.97 75. A(C 5,C 4,H 26) 108.37 0.000023 -0.08 108.29 76. A(C 2,C 4,H 27) 108.90 0.000011 0.00 108.90 77. A(C 2,C 4,C 5) 113.60 -0.000001 -0.00 113.59 78. A(C 2,C 4,H 26) 109.91 -0.000027 0.04 109.95 79. A(C 5,C 4,H 27) 109.77 0.000013 0.02 109.78 80. A(H 26,C 4,H 27) 106.03 -0.000020 0.03 106.05 81. A(C 6,C 5,H 28) 110.29 -0.000017 -0.00 110.29 82. A(C 4,C 5,C 6) 112.12 0.000011 0.04 112.15 83. A(C 4,C 5,H 28) 108.45 0.000014 -0.02 108.43 84. A(C 4,C 5,H 29) 109.81 -0.000024 -0.00 109.81 85. A(C 6,C 5,H 29) 109.05 -0.000007 -0.00 109.05 86. A(H 28,C 5,H 29) 106.99 0.000023 -0.01 106.98 87. A(C 5,C 6,C 18) 109.06 -0.000074 -0.03 109.03 88. A(C 7,C 6,C 18) 112.10 0.000025 0.01 112.11 89. A(C 8,C 6,C 18) 111.24 0.000122 -0.04 111.21 90. A(C 7,C 6,C 8) 100.73 -0.000222 0.11 100.84 91. A(C 5,C 6,C 8) 113.77 0.000109 -0.05 113.72 92. A(C 5,C 6,C 7) 109.77 0.000036 0.01 109.78 93. A(H 30,C 7,H 32) 107.83 0.000030 -0.02 107.81 94. A(C 6,C 7,H 32) 109.25 -0.000117 0.03 109.27 95. A(H 30,C 7,H 31) 108.37 -0.000009 -0.01 108.36 96. A(C 6,C 7,H 31) 113.04 0.000031 -0.02 113.02 97. A(C 6,C 7,H 30) 110.57 0.000036 0.00 110.58 98. A(H 31,C 7,H 32) 107.61 0.000029 0.02 107.63 99. A(C 6,C 8,C 15) 121.34 0.000108 -0.03 121.31 100. A(C 15,C 8,H 45) 48.24 -0.000275 0.15 48.38 101. A(C 9,C 8,H 45) 102.42 -0.000042 0.14 102.56 102. A(C 6,C 8,H 45) 115.93 0.000064 -0.18 115.75 103. A(C 6,C 8,C 9) 118.63 -0.000047 -0.00 118.63 104. A(C 9,C 8,C 15) 119.99 -0.000071 0.04 120.02 105. A(C 8,C 9,C 10) 114.49 0.000231 -0.00 114.49 106. A(C 10,C 9,H 34) 111.88 0.000052 -0.02 111.86 107. A(H 33,C 9,H 34) 105.09 -0.000012 0.02 105.12 108. A(C 8,C 9,H 34) 108.45 -0.000125 0.03 108.48 109. A(C 10,C 9,H 33) 111.11 -0.000012 -0.01 111.10 110. A(C 8,C 9,H 33) 105.19 -0.000168 -0.02 105.18 111. A(C 9,C 10,C 11) 109.27 -0.000207 0.02 109.29 112. A(C 11,C 10,H 36) 111.39 0.000066 -0.01 111.38 113. A(H 35,C 10,H 36) 106.23 -0.000074 0.00 106.23 114. A(C 9,C 10,H 36) 109.42 0.000130 -0.01 109.42 115. A(C 11,C 10,H 35) 110.84 0.000187 -0.01 110.84 116. A(C 9,C 10,H 35) 109.63 -0.000098 0.00 109.63 117. A(C 10,C 11,C 12) 112.71 -0.000259 0.01 112.72 118. A(H 37,C 11,H 38) 106.55 0.000041 -0.00 106.55 119. A(C 12,C 11,H 38) 108.44 0.000048 -0.01 108.42 120. A(C 10,C 11,H 38) 111.36 0.000043 -0.00 111.36 121. A(C 12,C 11,H 37) 109.05 -0.000046 0.00 109.05 122. A(C 10,C 11,H 37) 108.53 0.000187 0.01 108.54 123. A(C 11,C 12,C 14) 110.72 0.000038 -0.01 110.71 124. A(C 11,C 12,C 13) 107.27 0.000013 -0.00 107.26 125. A(C 14,C 12,C 15) 109.42 0.000077 0.01 109.43 126. A(C 13,C 12,C 15) 108.84 0.000033 -0.01 108.83 127. A(C 11,C 12,C 15) 111.25 -0.000097 0.01 111.26 128. A(C 13,C 12,C 14) 109.29 -0.000066 -0.01 109.28 129. A(H 39,C 13,H 41) 107.14 -0.000078 0.01 107.15 130. A(H 40,C 13,H 41) 107.60 0.000011 0.00 107.60 131. A(C 12,C 13,H 41) 108.22 0.000142 -0.01 108.21 132. A(H 39,C 13,H 40) 108.98 0.000024 0.00 108.98 133. A(C 12,C 13,H 40) 111.75 -0.000084 0.01 111.75 134. A(C 12,C 13,H 39) 112.92 -0.000013 -0.01 112.91 135. A(H 43,C 14,H 44) 107.78 -0.000010 -0.00 107.78 136. A(H 42,C 14,H 44) 107.48 -0.000025 -0.01 107.47 137. A(C 12,C 14,H 44) 109.57 0.000139 -0.02 109.55 138. A(H 42,C 14,H 43) 108.31 0.000036 0.00 108.31 139. A(C 12,C 14,H 43) 111.86 -0.000030 0.01 111.87 140. A(C 12,C 14,H 42) 111.67 -0.000108 0.02 111.68 141. A(C 16,C 15,H 45) 105.44 0.000128 -0.03 105.42 142. A(C 12,C 15,C 16) 115.86 -0.000523 0.02 115.88 143. A(C 12,C 15,H 45) 107.89 0.000234 -0.02 107.87 144. A(C 8,C 15,H 45) 69.07 -0.000021 -0.18 68.89 0.26 145. A(C 8,C 15,C 16) 121.02 0.000206 0.01 121.03 146. A(C 8,C 15,C 12) 121.61 0.000276 0.03 121.64 147. A(H 46,C 16,H 47) 105.65 0.000130 -0.02 105.63 148. A(C 15,C 16,C 17) 115.23 -0.000167 0.05 115.28 149. A(C 17,C 16,H 47) 110.37 -0.000208 -0.00 110.37 150. A(C 15,C 16,H 47) 108.23 0.000167 -0.04 108.19 151. A(C 17,C 16,H 46) 109.60 -0.000170 0.04 109.64 152. A(C 15,C 16,H 46) 107.30 0.000288 -0.03 107.27 153. A(C 16,C 17,C 18) 110.93 -0.000285 0.04 110.97 154. A(C 18,C 17,H 49) 110.05 0.000034 0.00 110.05 155. A(C 16,C 17,H 49) 109.22 0.000136 -0.01 109.21 156. A(C 18,C 17,H 48) 109.68 0.000128 -0.02 109.66 157. A(H 48,C 17,H 49) 106.12 -0.000030 -0.00 106.12 158. A(C 16,C 17,H 48) 110.73 0.000031 -0.01 110.73 159. A(C 6,C 18,C 17) 110.77 -0.000049 0.00 110.77 160. A(C 19,C 18,H 50) 107.46 0.000015 0.01 107.47 161. A(C 17,C 18,H 50) 107.86 0.000050 0.02 107.88 162. A(C 6,C 18,H 50) 106.08 -0.000051 0.01 106.09 163. A(C 17,C 18,C 19) 112.19 -0.000077 -0.02 112.18 164. A(C 6,C 18,C 19) 112.13 0.000113 -0.01 112.12 165. A(H 51,C 19,H 52) 105.76 -0.000001 0.01 105.77 166. A(C 18,C 19,H 52) 108.27 -0.000029 -0.00 108.26 167. A(C 2,C 19,H 52) 109.25 0.000004 -0.01 109.24 168. A(C 18,C 19,H 51) 109.55 0.000025 0.00 109.55 169. A(C 2,C 19,H 51) 109.18 0.000003 -0.00 109.18 170. A(C 2,C 19,C 18) 114.47 -0.000003 0.01 114.48 171. A(C 8,H 45,C 15) 62.69 0.000296 0.04 62.73 172. D(H 22,C 1,C 0,H 20) -179.54 -0.000009 -0.01 -179.56 173. D(C 2,C 1,C 0,H 21) 178.22 0.000079 -0.25 177.97 174. D(H 22,C 1,C 0,H 21) 0.28 -0.000013 0.02 0.30 175. D(C 2,C 1,C 0,H 20) -1.61 0.000083 -0.28 -1.89 176. D(C 3,C 2,C 1,C 0) -78.26 0.000783 -2.40 -80.66 177. D(C 4,C 2,C 1,H 22) -138.85 0.000846 -2.40 -141.25 178. D(C 19,C 2,C 1,C 0) 161.73 0.000712 -2.40 159.33 179. D(C 4,C 2,C 1,C 0) 43.16 0.000756 -2.40 40.76 180. D(C 3,C 2,C 1,H 22) 99.73 0.000872 -2.40 97.33 181. D(H 24,C 3,C 2,C 19) -59.24 -0.000017 0.07 -59.17 182. D(H 24,C 3,C 2,C 4) 60.99 -0.000036 0.11 61.10 183. D(H 23,C 3,C 2,C 4) -178.26 -0.000035 0.09 -178.17 184. D(H 23,C 3,C 2,C 1) -56.85 -0.000034 0.22 -56.63 185. D(H 24,C 3,C 2,C 1) -177.60 -0.000035 0.24 -177.36 186. D(H 23,C 3,C 2,C 19) 61.51 -0.000016 0.05 61.56 187. D(H 26,C 4,C 2,C 19) 174.70 0.000046 -0.16 174.54 188. D(C 5,C 4,C 2,C 1) 171.53 -0.000000 -0.05 171.48 189. D(H 26,C 4,C 2,C 3) 53.06 0.000007 -0.19 52.87 190. D(H 26,C 4,C 2,C 1) -66.87 0.000009 -0.13 -67.00 191. D(C 5,C 4,C 2,C 19) 53.10 0.000037 -0.08 53.02 192. D(C 5,C 4,C 2,C 3) -68.54 -0.000002 -0.11 -68.65 193. D(H 28,C 5,C 4,H 27) -56.77 -0.000003 0.05 -56.72 194. D(H 28,C 5,C 4,H 26) 58.60 -0.000007 0.04 58.64 195. D(C 6,C 5,C 4,H 27) 65.25 -0.000007 0.05 65.30 196. D(H 28,C 5,C 4,C 2) -178.95 -0.000026 0.03 -178.92 197. D(C 6,C 5,C 4,H 26) -179.38 -0.000010 0.05 -179.33 198. D(C 6,C 5,C 4,C 2) -56.93 -0.000029 0.03 -56.89 199. D(C 8,C 6,C 5,C 4) 179.75 0.000118 -0.09 179.66 200. D(C 7,C 6,C 5,H 29) 169.91 -0.000044 0.00 169.91 201. D(C 7,C 6,C 5,C 4) -68.26 -0.000071 0.02 -68.24 202. D(C 7,C 6,C 5,H 28) 52.70 -0.000057 0.02 52.72 203. D(C 8,C 6,C 5,H 29) 57.92 0.000146 -0.11 57.81 204. D(C 8,C 6,C 5,H 28) -59.29 0.000132 -0.09 -59.38 205. D(H 31,C 7,C 6,C 8) -43.72 0.000089 -0.22 -43.94 206. D(H 31,C 7,C 6,C 5) -164.00 0.000065 -0.22 -164.21 207. D(H 30,C 7,C 6,C 18) -163.67 0.000154 -0.21 -163.88 208. D(H 30,C 7,C 6,C 8) 77.97 0.000126 -0.24 77.73 209. D(H 31,C 7,C 6,C 18) 74.64 0.000116 -0.19 74.44 210. D(H 30,C 7,C 6,C 5) -42.30 0.000103 -0.24 -42.54 211. D(C 15,C 8,C 6,C 7) 94.69 0.000229 -0.10 94.59 212. D(C 15,C 8,C 6,C 5) -147.95 0.000188 -0.04 -148.00 213. D(C 9,C 8,C 6,C 18) 153.42 -0.000056 -0.02 153.40 214. D(C 9,C 8,C 6,C 7) -87.60 -0.000096 0.04 -87.56 215. D(C 9,C 8,C 6,C 5) 29.76 -0.000137 0.10 29.86 216. D(C 15,C 8,C 6,C 18) -24.30 0.000268 -0.15 -24.45 217. D(H 33,C 9,C 8,H 45) -163.91 0.000063 0.02 -163.89 218. D(H 33,C 9,C 8,C 15) -115.23 -0.000269 0.27 -114.97 219. D(H 33,C 9,C 8,C 6) 67.02 0.000047 0.13 67.15 220. D(C 10,C 9,C 8,H 45) -41.64 0.000070 -0.01 -41.65 221. D(C 10,C 9,C 8,C 15) 7.03 -0.000262 0.24 7.27 222. D(C 10,C 9,C 8,C 6) -170.72 0.000054 0.11 -170.61 223. D(H 35,C 10,C 9,H 33) -166.60 0.000022 -0.05 -166.65 224. D(H 35,C 10,C 9,C 8) 74.41 0.000089 -0.01 74.40 225. D(C 11,C 10,C 9,H 34) -171.15 -0.000004 -0.04 -171.19 226. D(C 11,C 10,C 9,H 33) 71.74 -0.000015 -0.05 71.68 227. D(C 11,C 10,C 9,C 8) -47.25 0.000052 -0.02 -47.27 228. D(H 35,C 10,C 9,H 34) -49.48 0.000033 -0.04 -49.52 229. D(H 37,C 11,C 10,H 35) -177.62 0.000118 -0.05 -177.67 230. D(H 37,C 11,C 10,C 9) -56.69 -0.000021 -0.04 -56.73 231. D(H 37,C 11,C 10,H 36) 64.33 0.000047 -0.05 64.28 232. D(C 12,C 11,C 10,H 36) -174.78 -0.000048 -0.03 -174.81 233. D(C 12,C 11,C 10,H 35) -56.72 0.000022 -0.04 -56.76 234. D(C 12,C 11,C 10,C 9) 64.20 -0.000116 -0.03 64.17 235. D(C 14,C 12,C 11,H 38) -40.39 0.000086 -0.10 -40.49 236. D(C 14,C 12,C 11,H 37) -156.03 0.000036 -0.09 -156.12 237. D(C 14,C 12,C 11,C 10) 83.37 -0.000000 -0.11 83.26 238. D(C 13,C 12,C 11,H 38) 78.78 0.000035 -0.12 78.66 239. D(C 13,C 12,C 11,H 37) -36.86 -0.000015 -0.11 -36.97 240. D(C 13,C 12,C 11,C 10) -157.46 -0.000051 -0.13 -157.58 241. D(H 40,C 13,C 12,C 15) -48.21 0.000044 0.00 -48.21 242. D(H 40,C 13,C 12,C 14) -167.65 -0.000030 -0.00 -167.65 243. D(H 40,C 13,C 12,C 11) 72.26 -0.000046 0.01 72.28 244. D(H 39,C 13,C 12,C 15) 75.07 0.000001 0.01 75.08 245. D(H 39,C 13,C 12,C 14) -44.37 -0.000073 -0.00 -44.37 246. D(H 39,C 13,C 12,C 11) -164.45 -0.000089 0.02 -164.44 247. D(H 43,C 14,C 12,C 15) 67.23 -0.000009 -0.05 67.18 248. D(H 43,C 14,C 12,C 13) -173.68 0.000037 -0.06 -173.74 249. D(H 43,C 14,C 12,C 11) -55.74 0.000035 -0.07 -55.81 250. D(H 42,C 14,C 12,C 15) -54.34 0.000043 -0.07 -54.42 251. D(H 42,C 14,C 12,C 13) 64.74 0.000089 -0.08 64.66 252. D(H 42,C 14,C 12,C 11) -177.32 0.000087 -0.09 -177.41 253. D(C 16,C 15,C 12,C 14) 68.31 -0.000031 0.09 68.40 254. D(C 16,C 15,C 12,C 13) -51.05 -0.000016 0.09 -50.96 255. D(C 8,C 15,C 12,C 14) -125.54 -0.000192 0.35 -125.19 256. D(C 8,C 15,C 12,C 13) 115.09 -0.000176 0.36 115.45 257. D(C 8,C 15,C 12,C 11) -2.89 -0.000155 0.35 -2.53 258. D(C 16,C 15,C 8,H 45) -95.89 -0.000076 0.14 -95.75 259. D(C 16,C 15,C 8,C 9) -175.39 0.000122 -0.16 -175.54 260. D(C 16,C 15,C 8,C 6) 2.30 -0.000206 -0.02 2.28 261. D(C 16,C 15,C 12,C 11) -169.03 0.000006 0.09 -168.94 262. D(C 12,C 15,C 8,H 45) 98.67 0.000191 -0.14 98.54 263. D(C 12,C 15,C 8,C 9) 19.18 0.000389 -0.43 18.75 0.26 264. D(C 12,C 15,C 8,C 6) -163.14 0.000061 -0.29 -163.43 265. D(H 46,C 16,C 15,H 45) 38.47 -0.000292 0.53 39.00 0.25 266. D(H 46,C 16,C 15,C 12) -80.74 -0.000370 0.56 -80.18 267. D(H 46,C 16,C 15,C 8) 113.03 -0.000222 0.30 113.33 268. D(C 17,C 16,C 15,H 45) -83.87 -0.000179 0.46 -83.41 269. D(C 17,C 16,C 15,C 12) 156.92 -0.000257 0.50 157.41 270. D(C 17,C 16,C 15,C 8) -9.31 -0.000109 0.24 -9.08 271. D(H 48,C 17,C 16,H 47) 39.52 0.000120 -0.27 39.24 272. D(H 48,C 17,C 16,H 46) 155.47 0.000059 -0.28 155.19 273. D(H 48,C 17,C 16,C 15) -83.43 0.000189 -0.25 -83.68 274. D(C 18,C 17,C 16,H 47) 161.54 0.000109 -0.28 161.26 275. D(C 18,C 17,C 16,H 46) -82.51 0.000047 -0.28 -82.79 276. D(C 18,C 17,C 16,C 15) 38.60 0.000178 -0.26 38.34 277. D(C 19,C 18,C 17,H 49) 51.20 -0.000088 0.10 51.30 278. D(C 19,C 18,C 17,H 48) -65.18 -0.000146 0.11 -65.07 279. D(C 19,C 18,C 17,C 16) 172.18 -0.000081 0.11 172.29 280. D(C 6,C 18,C 17,H 49) 177.34 -0.000035 0.08 177.42 281. D(C 6,C 18,C 17,H 48) 60.96 -0.000093 0.09 61.05 282. D(C 6,C 18,C 17,C 16) -61.68 -0.000028 0.09 -61.59 283. D(C 19,C 18,C 6,C 8) 179.98 -0.000124 0.09 180.07 284. D(C 19,C 18,C 6,C 7) 68.05 0.000061 -0.03 68.02 285. D(C 19,C 18,C 6,C 5) -53.72 0.000049 -0.03 -53.75 286. D(C 17,C 18,C 6,C 8) 53.80 -0.000071 0.12 53.92 287. D(C 17,C 18,C 6,C 7) -58.13 0.000114 0.00 -58.13 288. D(C 17,C 18,C 6,C 5) -179.90 0.000102 -0.00 -179.90 289. D(C 2,C 19,C 18,H 50) -61.37 0.000006 0.00 -61.37 290. D(C 2,C 19,C 18,C 17) -179.77 -0.000021 -0.01 -179.78 291. D(C 2,C 19,C 18,C 6) 54.82 0.000016 0.01 54.83 292. D(H 51,C 19,C 2,C 4) 70.82 0.000040 0.05 70.87 293. D(H 51,C 19,C 2,C 3) -167.58 0.000019 0.07 -167.51 294. D(H 51,C 19,C 2,C 1) -49.20 0.000055 -0.14 -49.34 295. D(C 18,C 19,C 2,C 4) -52.38 0.000007 0.04 -52.34 296. D(C 18,C 19,C 2,C 3) 69.23 -0.000013 0.06 69.29 297. D(H 51,C 19,C 18,C 6) -68.18 -0.000005 0.00 -68.17 298. D(C 18,C 19,C 2,C 1) -172.40 0.000023 -0.15 -172.55 299. D(H 51,C 19,C 18,H 50) 175.63 -0.000015 -0.01 175.62 300. D(H 51,C 19,C 18,C 17) 57.23 -0.000042 -0.02 57.21 301. D(C 8,H 45,C 15,C 16) 117.83 0.000183 -0.00 117.83 302. D(C 8,H 45,C 15,C 12) -117.79 -0.000234 -0.00 -117.80 303. D(C 15,H 45,C 8,C 9) 119.30 0.000009 -0.12 119.19 304. D(C 15,H 45,C 8,C 6) -109.95 -0.000043 -0.13 -110.08 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 7.086 %) Internal coordinates : 0.000 s ( 0.152 %) B/P matrices and projection : 0.012 s (36.968 %) Hessian update/contruction : 0.002 s ( 5.323 %) Making the step : 0.012 s (38.369 %) Converting the step to Cartesian: 0.001 s ( 2.663 %) Storing new data : 0.000 s ( 0.149 %) Checking convergence : 0.000 s ( 0.143 %) Final printing : 0.003 s ( 9.134 %) Total time : 0.032 s Time for energy+gradient : 69.470 s Time for complete geometry iter : 69.719 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 28 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.626144 -0.181102 -1.360056 C 4.516492 -0.916143 -1.333020 C 3.304648 -0.662697 -0.450925 C 3.608544 -1.224320 0.949410 C 2.986539 0.841615 -0.376078 C 1.662296 1.153531 0.323233 C 0.469776 0.441593 -0.345960 C 0.218303 1.049504 -1.760703 C -0.854278 0.718429 0.321170 C -1.049621 2.032920 1.008803 C -2.321597 2.128468 1.835999 C -3.490743 1.612132 1.018789 C -3.362709 0.117504 0.676635 C -4.235655 -0.143546 -0.564531 C -3.862785 -0.750317 1.839586 C -1.892223 -0.260746 0.344358 C -1.680367 -1.651098 -0.264084 C -0.394563 -1.822016 -1.065158 C 0.759207 -1.079538 -0.407760 C 2.097755 -1.383669 -1.078782 H 5.748818 0.715193 -0.746068 H 6.464439 -0.452760 -2.003323 H 4.460722 -1.807054 -1.969723 H 3.866930 -2.291416 0.887102 H 2.761664 -1.124296 1.645365 H 4.470040 -0.698901 1.384681 H 3.790958 1.369000 0.157069 H 2.975539 1.255395 -1.397198 H 1.511309 2.242579 0.311958 H 1.717010 0.846762 1.381596 H 0.300668 2.144552 -1.730586 H -0.766617 0.787610 -2.172183 H 0.979555 0.674591 -2.456626 H -1.043350 2.787315 0.198949 H -0.154554 2.248817 1.608425 H -2.204223 1.545176 2.765242 H -2.478384 3.169560 2.145065 H -3.547421 2.192393 0.082091 H -4.444738 1.768259 1.541915 H -4.433010 -1.209878 -0.731242 H -3.788689 0.284598 -1.475168 H -5.207707 0.345549 -0.409745 H -3.736075 -1.822121 1.630343 H -3.339602 -0.517212 2.779803 H -4.934953 -0.569702 1.998590 H -1.271608 -0.264142 1.371864 H -1.699682 -2.376541 0.563854 H -2.550519 -1.888771 -0.884857 H -0.527292 -1.461234 -2.096512 H -0.157525 -2.891878 -1.144387 H 0.828808 -1.421568 0.642685 H 2.040008 -1.127855 -2.150551 H 2.264317 -2.472527 -1.039355 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.631871 -0.342233 -2.570134 1 C 6.0000 0 12.011 8.534933 -1.731259 -2.519043 2 C 6.0000 0 12.011 6.244879 -1.252315 -0.852125 3 C 6.0000 0 12.011 6.819160 -2.313630 1.794125 4 C 6.0000 0 12.011 5.643740 1.590422 -0.710684 5 C 6.0000 0 12.011 3.141285 2.179859 0.610822 6 C 6.0000 0 12.011 0.887747 0.834489 -0.653769 7 C 6.0000 0 12.011 0.412533 1.983275 -3.327247 8 C 6.0000 0 12.011 -1.614352 1.357634 0.606924 9 C 6.0000 0 12.011 -1.983497 3.841663 1.906361 10 C 6.0000 0 12.011 -4.387183 4.022221 3.469535 11 C 6.0000 0 12.011 -6.596549 3.046488 1.925232 12 C 6.0000 0 12.011 -6.354598 0.222050 1.278656 13 C 6.0000 0 12.011 -8.004227 -0.271262 -1.066808 14 C 6.0000 0 12.011 -7.299606 -1.417893 3.476313 15 C 6.0000 0 12.011 -3.575784 -0.492739 0.650742 16 C 6.0000 0 12.011 -3.175433 -3.120124 -0.499046 17 C 6.0000 0 12.011 -0.745616 -3.443112 -2.012857 18 C 6.0000 0 12.011 1.434694 -2.040030 -0.770554 19 C 6.0000 0 12.011 3.964183 -2.614755 -2.038602 20 H 1.0000 0 1.008 10.863691 1.351519 -1.409864 21 H 1.0000 0 1.008 12.216019 -0.855592 -3.785732 22 H 1.0000 0 1.008 8.429542 -3.414837 -3.722238 23 H 1.0000 0 1.008 7.307438 -4.330149 1.676379 24 H 1.0000 0 1.008 5.218789 -2.124612 3.109290 25 H 1.0000 0 1.008 8.447151 -1.320731 2.616668 26 H 1.0000 0 1.008 7.163872 2.587036 0.296818 27 H 1.0000 0 1.008 5.622953 2.372353 -2.640322 28 H 1.0000 0 1.008 2.855959 4.237861 0.589515 29 H 1.0000 0 1.008 3.244679 1.600148 2.610838 30 H 1.0000 0 1.008 0.568180 4.052616 -3.270334 31 H 1.0000 0 1.008 -1.448697 1.488367 -4.104832 32 H 1.0000 0 1.008 1.851091 1.274793 -4.642350 33 H 1.0000 0 1.008 -1.971646 5.267262 0.375960 34 H 1.0000 0 1.008 -0.292064 4.249649 3.039483 35 H 1.0000 0 1.008 -4.165377 2.919960 5.225550 36 H 1.0000 0 1.008 -4.683467 5.989600 4.053586 37 H 1.0000 0 1.008 -6.703653 4.143022 0.155129 38 H 1.0000 0 1.008 -8.399338 3.341525 2.913796 39 H 1.0000 0 1.008 -8.377175 -2.286338 -1.381846 40 H 1.0000 0 1.008 -7.159585 0.537811 -2.787664 41 H 1.0000 0 1.008 -9.841139 0.652994 -0.774306 42 H 1.0000 0 1.008 -7.060159 -3.443311 3.080902 43 H 1.0000 0 1.008 -6.310934 -0.977388 5.253066 44 H 1.0000 0 1.008 -9.325709 -1.076580 3.776788 45 H 1.0000 0 1.008 -2.402991 -0.499157 2.592448 46 H 1.0000 0 1.008 -3.211933 -4.491012 1.065529 47 H 1.0000 0 1.008 -4.819782 -3.569261 -1.672138 48 H 1.0000 0 1.008 -0.996437 -2.761332 -3.961834 49 H 1.0000 0 1.008 -0.297679 -5.464857 -2.162579 50 H 1.0000 0 1.008 1.566221 -2.686374 1.214498 51 H 1.0000 0 1.008 3.855057 -2.131337 -4.063952 52 H 1.0000 0 1.008 4.278939 -4.672399 -1.964096 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331293782310 0.00000000 0.00000000 C 2 1 0 1.520162430230 125.74602773 0.00000000 C 3 2 1 1.539062029278 108.04194084 279.36382548 C 3 2 1 1.539399150412 110.84673258 40.79528358 C 5 3 2 1.529687948714 113.60191015 171.47583963 C 6 5 3 1.541681661251 112.14985343 303.09956540 C 7 6 5 1.560222054767 109.77565172 291.76042184 C 7 6 5 1.508250291376 113.72170757 179.65641662 C 9 7 6 1.496290625813 118.62839769 29.85627980 C 10 9 7 1.520297546317 114.48694238 189.38937028 C 11 10 9 1.517016192452 109.28755640 312.73099221 C 12 11 10 1.538627942714 112.72388684 64.17459708 C 13 12 11 1.539699614682 107.26415773 202.41687820 C 13 12 11 1.534810309905 110.71045692 83.26185182 C 9 7 6 1.427113152134 121.31425695 212.00076046 C 16 9 7 1.532371957953 121.03282846 2.28206276 C 17 16 9 1.524540517739 115.27481869 350.92137656 C 18 17 16 1.521391903750 110.96791883 38.33859959 C 19 18 17 1.527899549127 112.17695450 172.29259782 H 1 2 3 1.093332353320 122.32627104 358.18831082 H 1 2 3 1.091022032304 120.99305717 178.04621055 H 2 1 3 1.096459984529 118.63472668 182.17888752 H 4 3 2 1.099699585762 110.42223882 303.36286835 H 4 3 2 1.100710926873 112.96724263 182.63120133 H 4 3 2 1.098954589551 109.91941300 61.91108205 H 5 3 2 1.099759437157 109.94000693 292.99619016 H 5 3 2 1.101826579134 108.90401517 48.78965186 H 6 5 3 1.099522517036 108.43062126 181.07755707 H 6 5 3 1.103282618816 109.81095689 64.50989652 H 8 7 6 1.098554052555 110.57569516 317.45997176 H 8 7 6 1.099078204909 113.02114926 195.78777726 H 8 7 6 1.097438989020 109.27452485 75.97777078 H 10 9 7 1.106803231892 105.17587025 67.15119206 H 10 9 7 1.098774121729 108.48505065 315.09217038 H 11 10 9 1.103403013599 109.63322969 74.39799201 H 11 10 9 1.097258448067 109.41688408 190.53108069 H 12 11 10 1.103321018973 108.53766349 303.26885083 H 12 11 10 1.099155738488 111.35693923 186.29251823 H 14 13 12 1.097181068780 112.90749292 195.56071977 H 14 13 12 1.101065600867 111.75361300 72.27556803 H 14 13 12 1.099116789853 108.20673279 313.97810127 H 15 13 12 1.099364856470 111.68358755 182.59137463 H 15 13 12 1.100938734818 111.87264552 304.19046907 H 15 13 12 1.098839146624 109.54938441 63.63990345 H 16 9 7 1.200393525152 68.88909913 98.03632455 H 17 16 9 1.100963464810 107.26729401 113.33011797 H 17 16 9 1.094994694823 108.19019282 226.84954122 H 18 17 16 1.100669170541 110.72659153 276.32190999 H 18 17 16 1.098666230723 109.20990684 159.82204207 H 19 18 17 1.106916030785 107.87527057 54.12388557 H 20 19 18 1.103387607009 109.54791643 57.21226406 H 20 19 18 1.102229611845 108.25904467 302.33150420 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515780652357 0.00000000 0.00000000 C 2 1 0 2.872690672210 125.74602773 0.00000000 C 3 2 1 2.908405738453 108.04194084 279.36382548 C 3 2 1 2.909042805070 110.84673258 40.79528358 C 5 3 2 2.890691293428 113.60191015 171.47583963 C 6 5 3 2.913356125453 112.14985343 303.09956540 C 7 6 5 2.948392391613 109.77565172 291.76042184 C 7 6 5 2.850179992107 113.72170757 179.65641662 C 9 7 6 2.827579499540 118.62839769 29.85627980 C 10 9 7 2.872946004611 114.48694238 189.38937028 C 11 10 9 2.866745144458 109.28755640 312.73099221 C 12 11 10 2.907585433728 112.72388684 64.17459708 C 13 12 11 2.909610600254 107.26415773 202.41687820 C 13 12 11 2.900371153240 110.71045692 83.26185182 C 9 7 6 2.696853019651 121.31425695 212.00076046 C 16 9 7 2.895763335831 121.03282846 2.28206276 C 17 16 9 2.880964058593 115.27481869 350.92137656 C 18 17 16 2.875014040453 110.96791883 38.33859959 C 19 18 17 2.887311707991 112.17695450 172.29259782 H 1 2 3 2.066098721130 122.32627104 358.18831082 H 1 2 3 2.061732847129 120.99305717 178.04621055 H 2 1 3 2.072009087563 118.63472668 182.17888752 H 4 3 2 2.078131046678 110.42223882 303.36286835 H 4 3 2 2.080042204405 112.96724263 182.63120133 H 4 3 2 2.076723207868 109.91941300 61.91108205 H 5 3 2 2.078244149422 109.94000693 292.99619016 H 5 3 2 2.082150481638 108.90401517 48.78965186 H 6 5 3 2.077796435278 108.43062126 181.07755707 H 6 5 3 2.084901997878 109.81095689 64.50989652 H 8 7 6 2.075966302639 110.57569516 317.45997176 H 8 7 6 2.076956807040 113.02114926 195.78777726 H 8 7 6 2.073859137935 109.27452485 75.97777078 H 10 9 7 2.091554992415 105.17587025 67.15119206 H 10 9 7 2.076382173109 108.48505065 315.09217038 H 11 10 9 2.085129511046 109.63322969 74.39799201 H 11 10 9 2.073517964979 109.41688408 190.53108069 H 12 11 10 2.084974563658 108.53766349 303.26885083 H 12 11 10 2.077103324270 111.35693923 186.29251823 H 14 13 12 2.073371739317 112.90749292 195.56071977 H 14 13 12 2.080712441121 111.75361300 72.27556803 H 14 13 12 2.077029722017 108.20673279 313.97810127 H 15 13 12 2.077498499986 111.68358755 182.59137463 H 15 13 12 2.080472699032 111.87264552 304.19046907 H 15 13 12 2.076505052351 109.54938441 63.63990345 H 16 9 7 2.268415015470 68.88909913 98.03632455 H 17 16 9 2.080519431944 107.26729401 113.33011797 H 17 16 9 2.069240091312 108.19019282 226.84954122 H 18 17 16 2.079963296373 110.72659153 276.32190999 H 18 17 16 2.076178288654 109.20990684 159.82204207 H 19 18 17 2.091768151430 107.87527057 54.12388557 H 20 19 18 2.085100396810 109.54791643 57.21226406 H 20 19 18 2.082912103085 108.25904467 302.33150420 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19149 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43531 la=0 lb=0: 6649 shell pairs la=1 lb=0: 7320 shell pairs la=1 lb=1: 2042 shell pairs la=2 lb=0: 1945 shell pairs la=2 lb=1: 1049 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.252987152594 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.651e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554576 Total number of batches ... 8689 Average number of points per batch ... 63 Average number of grid points per atom ... 10464 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57802 Total number of batches ... 485 Average number of points per batch ... 119 Average number of grid points per atom ... 1091 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124935 Total number of batches ... 1004 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243096 Total number of batches ... 1927 Average number of points per batch ... 126 Average number of grid points per atom ... 4587 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.3 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7707711732973621 0.00e+00 3.84e-05 2.56e-03 1.13e-02 0.700 5.6 2 -780.7709596267809502 -1.88e-04 3.58e-05 2.49e-03 9.41e-03 0.700 2.0 ***Turning on AO-DIIS*** 3 -780.7711210261850283 -1.61e-04 3.35e-05 2.44e-03 7.53e-03 0.700 1.9 4 -780.7712507230453411 -1.30e-04 9.17e-05 6.70e-03 5.69e-03 0.000 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7716300529477849 -3.79e-04 1.05e-05 5.81e-04 6.63e-04 2.1 *** Restarting incremental Fock matrix formation *** 6 -780.7716343678052908 -4.31e-06 6.33e-06 2.65e-04 1.33e-04 5.5 7 -780.7716353235200586 -9.56e-07 3.19e-06 1.38e-04 4.27e-05 2.7 8 -780.7716354607764515 -1.37e-07 7.54e-07 3.76e-05 6.97e-06 2.5 9 -780.7716354594754193 1.30e-09 3.88e-07 1.66e-05 8.34e-06 2.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.695 sec) Old exchange energy : -62.124733259 Eh New exchange energy : -62.124737119 Eh Exchange energy change after final integration : -0.000003860 Eh Total energy after final integration : -780.771639319 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77163931907739 Eh -21245.87643 eV Components: Nuclear Repulsion : 1735.25298715259441 Eh 47218.63433 eV Electronic Energy : -2516.02462261206983 Eh -68464.51065 eV One Electron Energy: -4479.54621516858151 Eh -121894.64952 eV Two Electron Energy: 1963.52159255651191 Eh 53430.13887 eV Virial components: Potential Energy : -1551.97584932459290 Eh -42231.40986 eV Kinetic Energy : 771.20421000551551 Eh 20985.53344 eV Virial Ratio : 2.01240583128234 DFT components: N(Alpha) : 75.999986832834 electrons N(Beta) : 75.999986832834 electrons N(Total) : 151.999973665668 electrons E(XC) : -58.014046838861 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.3010e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.6611e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.8833e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 6.6276e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.3356e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.1084e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 35 sec Finished LeanSCF after 37.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 103.5 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1601, 0.0016, -0.0524) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.771639319077 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.8 sec) XC gradient ... done ( 5.2 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000545564 -0.000618899 0.000800090 2 C : -0.000210239 0.000293745 -0.000213372 3 C : 0.000252110 -0.000601742 0.000421611 4 C : 0.000347215 0.000588829 0.000188485 5 C : -0.000527407 -0.000099943 -0.000489937 6 C : 0.000034753 0.000111669 0.000033857 7 C : -0.000080500 -0.000309668 0.000707450 8 C : -0.000345383 -0.000002219 -0.000045560 9 C : -0.001756087 -0.001473688 -0.000162440 10 C : -0.000167995 -0.000887826 0.000468981 11 C : -0.000049050 0.000047396 -0.000152053 12 C : 0.000059004 -0.000183890 -0.000123464 13 C : -0.000116099 -0.000018657 -0.000453358 14 C : -0.000056465 0.000146069 0.000159344 15 C : -0.000193874 0.000111107 -0.000253448 16 C : 0.003080844 0.001805515 0.003257170 17 C : -0.000505853 -0.000648490 0.000265235 18 C : -0.000408750 -0.000105145 -0.000355818 19 C : 0.000018500 0.000073818 0.000131151 20 C : 0.000032798 -0.000170916 0.000122526 21 H : 0.000005533 -0.000041903 0.000005221 22 H : -0.000013011 0.000014286 -0.000014556 23 H : -0.000472365 0.000579002 -0.000756033 24 H : -0.000039572 -0.000012077 0.000005678 25 H : 0.000022218 0.000041216 0.000004533 26 H : 0.000017283 0.000015815 -0.000012615 27 H : -0.000015699 0.000013719 -0.000035628 28 H : 0.000015117 -0.000007925 -0.000003040 29 H : -0.000027638 0.000002601 0.000034080 30 H : 0.000032975 -0.000039831 -0.000032208 31 H : 0.000170642 -0.000014297 -0.000048102 32 H : -0.000037505 0.000134067 0.000067761 33 H : 0.000021741 -0.000030652 0.000047859 34 H : 0.000088857 0.000041422 -0.000115254 35 H : 0.000071845 -0.000048122 -0.000007662 36 H : 0.000159936 0.000063783 0.000041642 37 H : -0.000020528 -0.000018439 0.000069916 38 H : -0.000021178 -0.000096268 -0.000086093 39 H : 0.000026514 -0.000009836 0.000050005 40 H : 0.000025677 -0.000009912 -0.000024606 41 H : 0.000023170 0.000026726 0.000027438 42 H : -0.000036937 -0.000051868 -0.000052112 43 H : 0.000099401 -0.000023670 -0.000011937 44 H : -0.000016280 0.000049931 0.000015695 45 H : -0.000021812 -0.000045511 0.000050546 46 H : -0.000731983 0.001316495 -0.003359016 47 H : 0.000579204 0.000043040 -0.000042299 48 H : 0.000109961 -0.000153507 -0.000070883 49 H : -0.000038832 0.000204456 0.000080128 50 H : 0.000058989 0.000028076 -0.000100507 51 H : -0.000002583 0.000038461 -0.000023937 52 H : 0.000022298 -0.000076340 -0.000019802 53 H : -0.000008525 0.000009997 0.000009339 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000001 Difference to rotation invariance: : -0.0003105208 0.0001567049 0.0004837609 Norm of the Cartesian gradient ... 0.0071034114 RMS gradient ... 0.0005633372 MAX gradient ... 0.0033590162 ------- TIMINGS ------- Total SCF gradient time .... 23.796 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.150 sec ( 0.6%) RI-J Coulomb gradient .... 0.691 sec ( 2.9%) COSX gradient .... 17.778 sec ( 74.7%) XC gradient .... 5.175 sec ( 21.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.0 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.771639319 Eh Current gradient norm .... 0.007103411 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002696325 -0.001973997 0.000604886 0.002173696 0.002722748 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00269633 and components: 1. 0.00009404 2. -0.00027306 3. -0.00002655 4. -0.00067583 5. -0.00121190 6. -0.00313314 7. 0.02616406 8. -0.05127685 9. -0.02826535 10. -0.00058964 11. 0.00260485 12. 0.00110729 13. -0.00555327 14. -0.00541221 15. 0.03463464 16. 0.03173561 17. 0.02192060 18. 0.00270035 19. 0.00070117 20. 0.00296837 21. 0.00126219 22. -0.00044348 23. -0.00027450 24. 0.00001409 25. -0.00017075 26. -0.00008852 27. 0.00009782 28. 0.00010490 29. -0.00030141 30. 0.00060847 31. 0.00047187 32. -0.00110678 33. -0.00150999 34. 0.00039847 35. 0.00087884 36. 0.00431244 37. 0.00635026 38. 0.00004632 39. -0.00019800 40. 0.00075290 41. -0.00000734 42. -0.00006913 43. 0.00069194 44. 0.00061719 45. 0.00122348 46. 0.00052088 47. 0.00016912 48. -0.16161582 49. 0.47496370 50. -0.00263881 51. -0.00101060 52. 0.00083300 53. 0.00005179 54. -0.00252261 55. 0.00065836 56. -0.00018460 57. -0.00022623 58. -0.00064148 59. 0.00086752 60. -0.00112686 61. 0.00166913 62. -0.00066481 63. -0.00044987 64. 0.00106062 65. 0.00068603 66. -0.00085421 67. 0.00088737 68. -0.00136026 69. 0.00162145 70. 0.00004552 71. -0.00109321 72. -0.00048652 73. -0.00035467 74. 0.00028901 75. -0.00133447 76. 0.00001595 77. -0.00311130 78. 0.00220643 79. 0.00157262 80. 0.00094144 81. 0.00100580 82. -0.00083829 83. 0.00475721 84. -0.00081227 85. -0.00435300 86. 0.00033320 87. 0.01706149 88. -0.00783443 89. 0.01523303 90. -0.05266659 91. 0.02461725 92. -0.00144439 93. 0.01318421 94. -0.02391078 95. 0.00596916 96. 0.01256818 97. -0.00316495 98. -0.00426155 99. 0.01015515 100. -0.15550818 101. -0.05400907 102. 0.12378922 103. 0.01005685 104. -0.02321551 105. 0.00863938 106. 0.01702284 107. -0.01892969 108. -0.01066196 109. 0.00304257 110. -0.00284374 111. -0.00784530 112. 0.00468705 113. 0.00195417 114. -0.00028833 115. 0.00002960 116. 0.00178544 117. -0.00307530 118. -0.00160586 119. 0.00532347 120. 0.00162545 121. 0.00322200 122. -0.00538035 123. -0.00299175 124. 0.00261841 125. -0.01297163 126. 0.01822779 127. -0.00632078 128. 0.00240364 129. -0.00382177 130. -0.00006327 131. 0.00611779 132. -0.00287647 133. -0.00113448 134. 0.00167853 135. 0.00097295 136. 0.00076717 137. 0.00760097 138. -0.00213768 139. -0.00140106 140. -0.00559201 141. 0.00472129 142. -0.01035785 143. -0.06108884 144. 0.26185595 145. -0.01125518 146. -0.02898363 147. 0.00040761 148. -0.00288239 149. -0.01308718 150. 0.01747058 151. -0.00417759 152. 0.00307977 153. 0.01287659 154. -0.00535419 155. 0.00350853 156. -0.00687774 157. -0.00398365 158. -0.00097697 159. 0.00181895 160. 0.00654555 161. 0.00661770 162. -0.00258932 163. -0.00633976 164. -0.00511653 165. -0.00181629 166. -0.00300040 167. 0.00048765 168. -0.00046233 169. -0.00287626 170. 0.00700723 171. -0.10634778 172. 0.00084451 173. -0.00417755 174. 0.00058469 175. -0.00391774 176. -0.02925764 177. -0.03270816 178. -0.02902316 179. -0.02805616 180. -0.03390964 181. 0.00600749 182. 0.00672311 183. 0.00516976 184. 0.00612442 185. 0.00767776 186. 0.00445414 187. 0.00856877 188. 0.00929343 189. 0.00710278 190. 0.00703192 191. 0.01083028 192. 0.00936429 193. -0.00367380 194. -0.00244431 195. 0.00031902 196. -0.00268658 197. 0.00154850 198. 0.00130624 199. 0.03837147 200. -0.00882930 201. -0.01341965 202. -0.00723120 203. 0.04296182 204. 0.04455992 205. 0.03820448 206. 0.03831192 207. 0.03715448 208. 0.05246634 209. 0.02289262 210. 0.05257379 211. 0.00990872 212. -0.01224933 213. -0.04259930 214. -0.07401430 215. -0.09617235 216. 0.04132373 217. 0.05056419 218. -0.15820492 219. -0.07629897 220. 0.05763360 221. -0.15113552 222. -0.06922956 223. 0.01343155 224. 0.00889222 225. 0.00638715 226. 0.01724643 227. 0.01270711 228. 0.00257227 229. 0.02574025 230. 0.02285633 231. 0.02027477 232. 0.01866060 233. 0.02412608 234. 0.02124216 235. 0.04567413 236. 0.04296171 237. 0.04952762 238. 0.04847575 239. 0.04576332 240. 0.05232923 241. -0.00237737 242. 0.00109469 243. 0.00179996 244. -0.00578520 245. -0.00231315 246. -0.00160788 247. 0.00489686 248. 0.02077097 249. 0.02366717 250. 0.01265259 251. 0.02852671 252. 0.03142291 253. 0.03596950 254. 0.02983220 255. -0.19159378 256. -0.19773108 257. -0.20851885 258. -0.15719045 259. 0.01999091 260. -0.06423647 261. 0.01904443 262. 0.08209638 263. 0.25927774 264. 0.17505036 265. -0.25356798 266. -0.17397283 267. 0.05486024 268. -0.24857689 269. -0.16898174 270. 0.05985132 271. -0.02247129 272. -0.03196271 273. -0.03314063 274. -0.02305757 275. -0.03254899 276. -0.03372691 277. 0.01883776 278. 0.03080798 279. 0.02810950 280. 0.00860726 281. 0.02057749 282. 0.01787901 283. -0.03003513 284. 0.03007130 285. 0.02525228 286. -0.01912819 287. 0.04097824 288. 0.03615923 289. -0.01692187 290. -0.02551592 291. -0.01889696 292. -0.00412794 293. -0.00255676 294. -0.00391781 295. -0.00630221 296. -0.00473103 297. -0.01979808 298. -0.00609208 299. -0.01782300 300. -0.02641705 301. 0.01585096 302. -0.02780702 303. 0.05677559 304. 0.11273751 Lambda that maximizes along the TS mode: 0.00000972 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00028155 step = -0.05169244 In cycle 2: lambdaN = 0.00018256 step = -0.00046411 In cycle 3: lambdaN = 0.00012487 step = 0.00005769 In cycle 4: lambdaN = 0.00011952 step = 0.00000535 In cycle 5: lambdaN = 0.00011948 step = 0.00000004 In cycle 6: lambdaN = 0.00011948 step = 0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0518 fct2 99990.0520 fct3 0.0000 lambda1 -0.0520 lambda2 -99990.0520 Using lambda anyway Hessian diagonal increased by 0.0022 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00052233 and components: 1. 0.00009404 2. -0.00027306 3. -0.00002655 4. -0.00067583 5. -0.00121190 6. -0.00313314 7. 0.02616406 8. -0.05127685 9. -0.02826535 10. -0.00058964 11. 0.00260485 12. 0.00110729 13. -0.00555327 14. -0.00541221 15. 0.03463464 16. 0.03173561 17. 0.02192060 18. 0.00270035 19. 0.00070117 20. 0.00296837 21. 0.00126219 22. -0.00044348 23. -0.00027450 24. 0.00001409 25. -0.00017075 26. -0.00008852 27. 0.00009782 28. 0.00010490 29. -0.00030141 30. 0.00060847 31. 0.00047187 32. -0.00110678 33. -0.00150999 34. 0.00039847 35. 0.00087884 36. 0.00431244 37. 0.00635026 38. 0.00004632 39. -0.00019800 40. 0.00075290 41. -0.00000734 42. -0.00006913 43. 0.00069194 44. 0.00061719 45. 0.00122348 46. 0.00052088 47. 0.00016912 48. -0.16161582 49. 0.47496370 50. -0.00263881 51. -0.00101060 52. 0.00083300 53. 0.00005179 54. -0.00252261 55. 0.00065836 56. -0.00018460 57. -0.00022623 58. -0.00064148 59. 0.00086752 60. -0.00112686 61. 0.00166913 62. -0.00066481 63. -0.00044987 64. 0.00106062 65. 0.00068603 66. -0.00085421 67. 0.00088737 68. -0.00136026 69. 0.00162145 70. 0.00004552 71. -0.00109321 72. -0.00048652 73. -0.00035467 74. 0.00028901 75. -0.00133447 76. 0.00001595 77. -0.00311130 78. 0.00220643 79. 0.00157262 80. 0.00094144 81. 0.00100580 82. -0.00083829 83. 0.00475721 84. -0.00081227 85. -0.00435300 86. 0.00033320 87. 0.01706149 88. -0.00783443 89. 0.01523303 90. -0.05266659 91. 0.02461725 92. -0.00144439 93. 0.01318421 94. -0.02391078 95. 0.00596916 96. 0.01256818 97. -0.00316495 98. -0.00426155 99. 0.01015515 100. -0.15550818 101. -0.05400907 102. 0.12378922 103. 0.01005685 104. -0.02321551 105. 0.00863938 106. 0.01702284 107. -0.01892969 108. -0.01066196 109. 0.00304257 110. -0.00284374 111. -0.00784530 112. 0.00468705 113. 0.00195417 114. -0.00028833 115. 0.00002960 116. 0.00178544 117. -0.00307530 118. -0.00160586 119. 0.00532347 120. 0.00162545 121. 0.00322200 122. -0.00538035 123. -0.00299175 124. 0.00261841 125. -0.01297163 126. 0.01822779 127. -0.00632078 128. 0.00240364 129. -0.00382177 130. -0.00006327 131. 0.00611779 132. -0.00287647 133. -0.00113448 134. 0.00167853 135. 0.00097295 136. 0.00076717 137. 0.00760097 138. -0.00213768 139. -0.00140106 140. -0.00559201 141. 0.00472129 142. -0.01035785 143. -0.06108884 144. 0.26185595 145. -0.01125518 146. -0.02898363 147. 0.00040761 148. -0.00288239 149. -0.01308718 150. 0.01747058 151. -0.00417759 152. 0.00307977 153. 0.01287659 154. -0.00535419 155. 0.00350853 156. -0.00687774 157. -0.00398365 158. -0.00097697 159. 0.00181895 160. 0.00654555 161. 0.00661770 162. -0.00258932 163. -0.00633976 164. -0.00511653 165. -0.00181629 166. -0.00300040 167. 0.00048765 168. -0.00046233 169. -0.00287626 170. 0.00700723 171. -0.10634778 172. 0.00084451 173. -0.00417755 174. 0.00058469 175. -0.00391774 176. -0.02925764 177. -0.03270816 178. -0.02902316 179. -0.02805616 180. -0.03390964 181. 0.00600749 182. 0.00672311 183. 0.00516976 184. 0.00612442 185. 0.00767776 186. 0.00445414 187. 0.00856877 188. 0.00929343 189. 0.00710278 190. 0.00703192 191. 0.01083028 192. 0.00936429 193. -0.00367380 194. -0.00244431 195. 0.00031902 196. -0.00268658 197. 0.00154850 198. 0.00130624 199. 0.03837147 200. -0.00882930 201. -0.01341965 202. -0.00723120 203. 0.04296182 204. 0.04455992 205. 0.03820448 206. 0.03831192 207. 0.03715448 208. 0.05246634 209. 0.02289262 210. 0.05257379 211. 0.00990872 212. -0.01224933 213. -0.04259930 214. -0.07401430 215. -0.09617235 216. 0.04132373 217. 0.05056419 218. -0.15820492 219. -0.07629897 220. 0.05763360 221. -0.15113552 222. -0.06922956 223. 0.01343155 224. 0.00889222 225. 0.00638715 226. 0.01724643 227. 0.01270711 228. 0.00257227 229. 0.02574025 230. 0.02285633 231. 0.02027477 232. 0.01866060 233. 0.02412608 234. 0.02124216 235. 0.04567413 236. 0.04296171 237. 0.04952762 238. 0.04847575 239. 0.04576332 240. 0.05232923 241. -0.00237737 242. 0.00109469 243. 0.00179996 244. -0.00578520 245. -0.00231315 246. -0.00160788 247. 0.00489686 248. 0.02077097 249. 0.02366717 250. 0.01265259 251. 0.02852671 252. 0.03142291 253. 0.03596950 254. 0.02983220 255. -0.19159378 256. -0.19773108 257. -0.20851885 258. -0.15719045 259. 0.01999091 260. -0.06423647 261. 0.01904443 262. 0.08209638 263. 0.25927774 264. 0.17505036 265. -0.25356798 266. -0.17397283 267. 0.05486024 268. -0.24857689 269. -0.16898174 270. 0.05985132 271. -0.02247129 272. -0.03196271 273. -0.03314063 274. -0.02305757 275. -0.03254899 276. -0.03372691 277. 0.01883776 278. 0.03080798 279. 0.02810950 280. 0.00860726 281. 0.02057749 282. 0.01787901 283. -0.03003513 284. 0.03007130 285. 0.02525228 286. -0.01912819 287. 0.04097824 288. 0.03615923 289. -0.01692187 290. -0.02551592 291. -0.01889696 292. -0.00412794 293. -0.00255676 294. -0.00391781 295. -0.00630221 296. -0.00473103 297. -0.01979808 298. -0.00609208 299. -0.01782300 300. -0.02641705 301. 0.01585096 302. -0.02780702 303. 0.05677559 304. 0.11273751 Lambda that maximizes along the TS mode: 0.00004628 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00020198 step = 0.00020198 In cycle 2: lambdaN = -0.00059348 step = 0.00039150 In cycle 3: lambdaN = -0.00123110 step = 0.00063762 In cycle 4: lambdaN = -0.00181854 step = 0.00058744 In cycle 5: lambdaN = -0.00197928 step = 0.00016074 In cycle 6: lambdaN = -0.00198533 step = 0.00000605 In cycle 7: lambdaN = -0.00198533 step = 0.00000001 Lambda that minimizes along all other modes: -0.00198533 Calculated stepsize too large ( 0.7762 > 0.1000). Scaled with 0.1288. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0057353933 Transforming coordinates: Iter 0: RMS(Cart)= 0.0161510239 RMS(Int)= 0.0057357961 done Storing new coordinates .... done The predicted energy change is .... 0.004325682 Previously predicted energy change .... 0.007665362 Actually observed energy change .... -0.000213213 Ratio of predicted to observed change .... 0.027815126 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002132130 0.0000050000 NO RMS gradient 0.0002513251 0.0001000000 NO MAX gradient 0.0021271288 0.0003000000 NO RMS step 0.0057353933 0.0020000000 NO MAX step 0.0386505434 0.0040000000 NO ........................................................ Max(Bonds) 0.0082 Max(Angles) 0.54 Max(Dihed) 2.21 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3313 0.000073 -0.0000 1.3312 2. B(C 2,C 1) 1.5202 -0.000050 -0.0006 1.5195 3. B(C 3,C 2) 1.5391 0.000009 0.0001 1.5392 4. B(C 4,C 2) 1.5394 0.000006 -0.0004 1.5390 5. B(C 5,C 4) 1.5297 0.000025 -0.0000 1.5297 6. B(C 6,C 5) 1.5417 0.000066 0.0000 1.5417 7. B(C 7,C 6) 1.5602 0.000043 -0.0007 1.5595 8. B(C 8,C 6) 1.5083 -0.000412 0.0012 1.5094 9. B(C 9,C 8) 1.4963 -0.000540 0.0006 1.4969 10. B(C 10,C 9) 1.5203 -0.000168 0.0000 1.5203 11. B(C 11,C 10) 1.5170 -0.000007 -0.0001 1.5169 12. B(C 12,C 11) 1.5386 -0.000386 0.0000 1.5386 13. B(C 13,C 12) 1.5397 -0.000081 0.0001 1.5398 14. B(C 14,C 12) 1.5348 -0.000164 0.0002 1.5350 15. B(C 15,C 8) 1.4271 -0.001598 -0.0003 1.4268 16. B(C 15,C 12) 1.5543 0.000076 -0.0006 1.5537 17. B(C 16,C 15) 1.5324 0.000613 -0.0007 1.5317 18. B(C 17,C 16) 1.5245 -0.000337 0.0001 1.5246 19. B(C 18,C 17) 1.5214 -0.000027 -0.0001 1.5213 20. B(C 18,C 6) 1.5497 -0.000104 -0.0000 1.5496 21. B(C 19,C 18) 1.5279 -0.000038 -0.0000 1.5279 22. B(C 19,C 2) 1.5397 -0.000016 0.0002 1.5399 23. B(H 20,C 0) 1.0933 -0.000032 -0.0002 1.0932 24. B(H 21,C 0) 1.0910 -0.000005 0.0000 1.0910 25. B(H 22,C 1) 1.0965 -0.000007 0.0001 1.0966 26. B(H 23,C 3) 1.0997 0.000005 0.0000 1.0997 27. B(H 24,C 3) 1.1007 -0.000010 0.0000 1.1007 28. B(H 25,C 3) 1.0990 0.000014 -0.0000 1.0989 29. B(H 26,C 4) 1.0998 -0.000022 0.0000 1.0998 30. B(H 27,C 4) 1.1018 -0.000002 0.0000 1.1018 31. B(H 28,C 5) 1.0995 0.000005 -0.0000 1.0995 32. B(H 29,C 5) 1.1033 -0.000016 0.0000 1.1033 33. B(H 30,C 7) 1.0986 -0.000001 0.0000 1.0986 34. B(H 31,C 7) 1.0991 -0.000025 -0.0000 1.0991 35. B(H 32,C 7) 1.0974 -0.000005 -0.0000 1.0974 36. B(H 33,C 9) 1.1068 0.000112 -0.0001 1.1067 37. B(H 34,C 9) 1.0988 0.000046 -0.0002 1.0986 38. B(H 35,C 10) 1.1034 0.000020 -0.0000 1.1034 39. B(H 36,C 10) 1.0973 0.000005 0.0000 1.0973 40. B(H 37,C 11) 1.1033 0.000023 -0.0000 1.1033 41. B(H 38,C 11) 1.0992 -0.000001 0.0000 1.0992 42. B(H 39,C 13) 1.0972 0.000006 0.0000 1.0972 43. B(H 40,C 13) 1.1011 -0.000001 -0.0000 1.1010 44. B(H 41,C 13) 1.0991 0.000003 -0.0000 1.0991 45. B(H 42,C 14) 1.0994 0.000037 -0.0000 1.0993 46. B(H 43,C 14) 1.1009 0.000015 -0.0000 1.1009 47. B(H 44,C 14) 1.0988 0.000022 -0.0000 1.0988 48. B(H 45,C 15) 1.2004 -0.002127 0.0043 1.2047 49. B(H 45,C 8) 1.4979 -0.002074 -0.0082 1.4896 0.47 50. B(H 46,C 16) 1.1010 -0.000073 0.0001 1.1010 51. B(H 47,C 16) 1.0950 -0.000012 0.0001 1.0950 52. B(H 48,C 17) 1.1007 -0.000001 -0.0000 1.1006 53. B(H 49,C 17) 1.0987 -0.000009 -0.0000 1.0987 54. B(H 50,C 18) 1.1069 -0.000036 0.0001 1.1070 55. B(H 51,C 19) 1.1034 0.000001 -0.0000 1.1034 56. B(H 52,C 19) 1.1022 -0.000011 0.0000 1.1022 57. A(H 20,C 0,H 21) 116.68 0.000003 -0.00 116.68 58. A(C 1,C 0,H 21) 120.99 0.000001 -0.03 120.96 59. A(C 1,C 0,H 20) 122.33 -0.000004 0.03 122.36 60. A(C 2,C 1,H 22) 115.59 -0.000082 -0.17 115.42 61. A(C 0,C 1,C 2) 125.75 0.000093 0.16 125.91 62. A(C 0,C 1,H 22) 118.63 -0.000008 0.00 118.64 63. A(C 4,C 2,C 19) 108.39 -0.000091 0.04 108.42 64. A(C 3,C 2,C 4) 110.68 -0.000058 -0.00 110.68 65. A(C 1,C 2,C 4) 110.85 0.000124 0.15 110.99 66. A(C 1,C 2,C 3) 108.04 -0.000072 -0.11 107.93 67. A(C 3,C 2,C 19) 110.79 0.000159 -0.00 110.79 68. A(C 1,C 2,C 19) 108.07 -0.000058 -0.07 108.00 69. A(H 24,C 3,H 25) 108.02 0.000019 0.03 108.04 70. A(H 23,C 3,H 25) 107.59 0.000002 0.01 107.60 71. A(H 23,C 3,H 24) 107.74 0.000000 -0.02 107.72 72. A(C 2,C 3,H 23) 110.42 0.000000 0.02 110.44 73. A(C 2,C 3,H 25) 109.92 -0.000026 -0.02 109.90 74. A(C 2,C 3,H 24) 112.97 0.000006 -0.01 112.96 75. A(C 5,C 4,H 26) 108.29 -0.000010 -0.06 108.23 76. A(C 2,C 4,H 27) 108.90 -0.000012 0.01 108.91 77. A(C 2,C 4,C 5) 113.60 0.000051 0.00 113.61 78. A(C 2,C 4,H 26) 109.94 -0.000028 0.02 109.96 79. A(C 5,C 4,H 27) 109.78 0.000019 0.01 109.79 80. A(H 26,C 4,H 27) 106.05 -0.000025 0.02 106.07 81. A(C 6,C 5,H 28) 110.29 -0.000025 -0.00 110.28 82. A(C 4,C 5,C 6) 112.15 -0.000018 0.03 112.18 83. A(C 4,C 5,H 28) 108.43 0.000030 -0.03 108.40 84. A(C 4,C 5,H 29) 109.81 -0.000011 -0.00 109.81 85. A(C 6,C 5,H 29) 109.05 0.000002 0.00 109.05 86. A(H 28,C 5,H 29) 106.98 0.000024 -0.00 106.98 87. A(C 5,C 6,C 18) 109.03 -0.000053 -0.05 108.98 88. A(C 7,C 6,C 18) 112.11 0.000009 0.02 112.13 89. A(C 8,C 6,C 18) 111.21 0.000110 -0.05 111.16 90. A(C 7,C 6,C 8) 100.84 -0.000186 0.16 101.00 91. A(C 5,C 6,C 8) 113.72 0.000095 -0.08 113.64 92. A(C 5,C 6,C 7) 109.78 0.000022 0.01 109.79 93. A(H 30,C 7,H 32) 107.81 0.000022 -0.03 107.78 94. A(C 6,C 7,H 32) 109.27 -0.000100 0.05 109.33 95. A(H 30,C 7,H 31) 108.36 -0.000005 -0.01 108.35 96. A(C 6,C 7,H 31) 113.02 0.000027 -0.04 112.98 97. A(C 6,C 7,H 30) 110.58 0.000028 0.01 110.59 98. A(H 31,C 7,H 32) 107.63 0.000028 0.02 107.64 99. A(C 6,C 8,C 15) 121.31 0.000090 -0.04 121.28 100. A(C 15,C 8,H 45) 48.38 -0.000239 0.35 48.74 101. A(C 9,C 8,H 45) 102.56 -0.000046 0.20 102.77 102. A(C 6,C 8,H 45) 115.75 0.000059 -0.33 115.42 103. A(C 6,C 8,C 9) 118.63 -0.000034 -0.02 118.61 104. A(C 9,C 8,C 15) 120.02 -0.000065 0.06 120.09 105. A(C 8,C 9,C 10) 114.49 0.000199 -0.01 114.47 106. A(C 10,C 9,H 34) 111.86 0.000041 -0.04 111.81 107. A(H 33,C 9,H 34) 105.12 -0.000010 0.05 105.16 108. A(C 8,C 9,H 34) 108.49 -0.000107 0.04 108.53 109. A(C 10,C 9,H 33) 111.10 -0.000009 -0.01 111.09 110. A(C 8,C 9,H 33) 105.18 -0.000143 -0.01 105.16 111. A(C 9,C 10,C 11) 109.29 -0.000182 0.03 109.31 112. A(C 11,C 10,H 36) 111.38 0.000060 -0.02 111.36 113. A(H 35,C 10,H 36) 106.23 -0.000065 0.00 106.23 114. A(C 9,C 10,H 36) 109.42 0.000113 -0.01 109.41 115. A(C 11,C 10,H 35) 110.84 0.000162 -0.01 110.83 116. A(C 9,C 10,H 35) 109.63 -0.000084 0.00 109.63 117. A(C 10,C 11,C 12) 112.72 -0.000222 0.01 112.74 118. A(H 37,C 11,H 38) 106.55 0.000035 0.00 106.55 119. A(C 12,C 11,H 38) 108.42 0.000040 -0.02 108.41 120. A(C 10,C 11,H 38) 111.36 0.000041 -0.01 111.35 121. A(C 12,C 11,H 37) 109.05 -0.000039 -0.00 109.05 122. A(C 10,C 11,H 37) 108.54 0.000157 0.01 108.55 123. A(C 11,C 12,C 14) 110.71 0.000036 -0.00 110.71 124. A(C 11,C 12,C 13) 107.26 0.000008 -0.00 107.26 125. A(C 14,C 12,C 15) 109.43 0.000069 0.03 109.46 126. A(C 13,C 12,C 15) 108.83 0.000025 -0.03 108.80 127. A(C 11,C 12,C 15) 111.26 -0.000084 0.02 111.28 128. A(C 13,C 12,C 14) 109.28 -0.000056 -0.01 109.27 129. A(H 39,C 13,H 41) 107.15 -0.000068 0.01 107.16 130. A(H 40,C 13,H 41) 107.60 0.000008 0.00 107.61 131. A(C 12,C 13,H 41) 108.21 0.000123 -0.02 108.19 132. A(H 39,C 13,H 40) 108.98 0.000020 0.01 108.99 133. A(C 12,C 13,H 40) 111.75 -0.000074 0.01 111.76 134. A(C 12,C 13,H 39) 112.91 -0.000008 -0.01 112.90 135. A(H 43,C 14,H 44) 107.78 -0.000008 -0.00 107.77 136. A(H 42,C 14,H 44) 107.47 -0.000024 -0.01 107.47 137. A(C 12,C 14,H 44) 109.55 0.000121 -0.03 109.52 138. A(H 42,C 14,H 43) 108.31 0.000030 0.01 108.32 139. A(C 12,C 14,H 43) 111.87 -0.000025 0.01 111.88 140. A(C 12,C 14,H 42) 111.68 -0.000092 0.02 111.70 141. A(C 16,C 15,H 45) 105.42 0.000118 -0.03 105.39 142. A(C 12,C 15,C 16) 115.88 -0.000459 0.03 115.91 143. A(C 12,C 15,H 45) 107.87 0.000209 0.07 107.94 144. A(C 8,C 15,H 45) 68.89 -0.000019 -0.54 68.35 0.26 145. A(C 8,C 15,C 16) 121.03 0.000180 0.02 121.06 146. A(C 8,C 15,C 12) 121.64 0.000241 0.06 121.71 147. A(H 46,C 16,H 47) 105.63 0.000113 -0.02 105.61 148. A(C 15,C 16,C 17) 115.27 -0.000150 0.05 115.32 149. A(C 17,C 16,H 47) 110.36 -0.000176 0.01 110.38 150. A(C 15,C 16,H 47) 108.19 0.000144 -0.06 108.13 151. A(C 17,C 16,H 46) 109.64 -0.000147 0.04 109.68 152. A(C 15,C 16,H 46) 107.27 0.000252 -0.03 107.24 153. A(C 16,C 17,C 18) 110.97 -0.000250 0.02 110.99 154. A(C 18,C 17,H 49) 110.05 0.000027 0.01 110.05 155. A(C 16,C 17,H 49) 109.21 0.000117 -0.01 109.20 156. A(C 18,C 17,H 48) 109.66 0.000112 -0.01 109.64 157. A(H 48,C 17,H 49) 106.12 -0.000025 0.01 106.12 158. A(C 16,C 17,H 48) 110.73 0.000032 -0.01 110.72 159. A(C 6,C 18,C 17) 110.77 -0.000041 0.00 110.77 160. A(C 19,C 18,H 50) 107.47 0.000018 -0.00 107.47 161. A(C 17,C 18,H 50) 107.88 0.000035 0.01 107.88 162. A(C 6,C 18,H 50) 106.09 -0.000046 0.01 106.10 163. A(C 17,C 18,C 19) 112.18 -0.000065 -0.01 112.17 164. A(C 6,C 18,C 19) 112.12 0.000100 0.00 112.12 165. A(H 51,C 19,H 52) 105.76 -0.000003 0.01 105.77 166. A(C 18,C 19,H 52) 108.26 -0.000030 0.00 108.26 167. A(C 2,C 19,H 52) 109.24 -0.000011 -0.01 109.23 168. A(C 18,C 19,H 51) 109.55 0.000022 0.00 109.55 169. A(C 2,C 19,H 51) 109.18 0.000001 0.00 109.18 170. A(C 2,C 19,C 18) 114.48 0.000020 -0.00 114.48 171. A(C 8,H 45,C 15) 62.73 0.000258 0.19 62.91 172. D(H 22,C 1,C 0,H 20) -179.63 -0.000024 -0.04 -179.67 173. D(C 2,C 1,C 0,H 21) 178.05 0.000072 -0.18 177.86 174. D(H 22,C 1,C 0,H 21) 0.23 -0.000033 0.01 0.23 175. D(C 2,C 1,C 0,H 20) -1.81 0.000080 -0.23 -2.04 176. D(C 3,C 2,C 1,C 0) -80.64 0.000882 -2.21 -82.85 177. D(C 4,C 2,C 1,H 22) -141.33 0.000943 -2.21 -143.54 178. D(C 19,C 2,C 1,C 0) 159.43 0.000766 -2.21 157.22 179. D(C 4,C 2,C 1,C 0) 40.80 0.000840 -2.21 38.58 180. D(C 3,C 2,C 1,H 22) 97.24 0.000985 -2.21 95.03 181. D(H 24,C 3,C 2,C 19) -59.16 -0.000024 0.05 -59.11 182. D(H 24,C 3,C 2,C 4) 61.10 -0.000072 0.10 61.19 183. D(H 23,C 3,C 2,C 4) -178.17 -0.000067 0.07 -178.10 184. D(H 23,C 3,C 2,C 1) -56.64 0.000003 0.18 -56.46 185. D(H 24,C 3,C 2,C 1) -177.37 -0.000001 0.20 -177.16 186. D(H 23,C 3,C 2,C 19) 61.57 -0.000019 0.03 61.60 187. D(H 26,C 4,C 2,C 19) 174.55 0.000051 -0.16 174.39 188. D(C 5,C 4,C 2,C 1) 171.48 -0.000004 -0.08 171.40 189. D(H 26,C 4,C 2,C 3) 52.86 -0.000051 -0.18 52.68 190. D(H 26,C 4,C 2,C 1) -67.00 -0.000003 -0.13 -67.14 191. D(C 5,C 4,C 2,C 19) 53.03 0.000049 -0.10 52.93 192. D(C 5,C 4,C 2,C 3) -68.66 -0.000052 -0.12 -68.78 193. D(H 28,C 5,C 4,H 27) -56.72 0.000004 0.05 -56.67 194. D(H 28,C 5,C 4,H 26) 58.64 -0.000021 0.05 58.69 195. D(C 6,C 5,C 4,H 27) 65.30 -0.000018 0.05 65.35 196. D(H 28,C 5,C 4,C 2) -178.92 -0.000030 0.03 -178.89 197. D(C 6,C 5,C 4,H 26) -179.34 -0.000043 0.04 -179.29 198. D(C 6,C 5,C 4,C 2) -56.90 -0.000053 0.03 -56.87 199. D(C 8,C 6,C 5,C 4) 179.66 0.000101 -0.12 179.54 200. D(C 7,C 6,C 5,H 29) 169.91 -0.000036 0.03 169.94 201. D(C 7,C 6,C 5,C 4) -68.24 -0.000061 0.05 -68.19 202. D(C 7,C 6,C 5,H 28) 52.72 -0.000052 0.03 52.75 203. D(C 8,C 6,C 5,H 29) 57.81 0.000125 -0.14 57.67 204. D(C 8,C 6,C 5,H 28) -59.39 0.000110 -0.13 -59.52 205. D(H 31,C 7,C 6,C 8) -43.94 0.000088 -0.24 -44.18 206. D(H 31,C 7,C 6,C 5) -164.21 0.000068 -0.24 -164.45 207. D(H 30,C 7,C 6,C 18) -163.88 0.000147 -0.23 -164.12 208. D(H 30,C 7,C 6,C 8) 77.73 0.000121 -0.28 77.46 209. D(H 31,C 7,C 6,C 18) 74.44 0.000114 -0.20 74.25 210. D(H 30,C 7,C 6,C 5) -42.54 0.000101 -0.28 -42.82 211. D(C 15,C 8,C 6,C 7) 94.59 0.000201 -0.10 94.48 212. D(C 15,C 8,C 6,C 5) -148.00 0.000158 -0.02 -148.02 213. D(C 9,C 8,C 6,C 18) 153.40 -0.000041 0.05 153.45 214. D(C 9,C 8,C 6,C 7) -87.56 -0.000086 0.14 -87.42 215. D(C 9,C 8,C 6,C 5) 29.86 -0.000129 0.22 30.08 216. D(C 15,C 8,C 6,C 18) -24.45 0.000245 -0.19 -24.65 217. D(H 33,C 9,C 8,H 45) -163.89 0.000050 -0.06 -163.95 218. D(H 33,C 9,C 8,C 15) -114.96 -0.000243 0.45 -114.51 219. D(H 33,C 9,C 8,C 6) 67.15 0.000036 0.22 67.37 220. D(C 10,C 9,C 8,H 45) -41.65 0.000058 -0.10 -41.75 221. D(C 10,C 9,C 8,C 15) 7.27 -0.000235 0.42 7.69 222. D(C 10,C 9,C 8,C 6) -170.61 0.000044 0.18 -170.43 223. D(H 35,C 10,C 9,H 33) -166.65 0.000023 -0.05 -166.70 224. D(H 35,C 10,C 9,C 8) 74.40 0.000077 -0.02 74.38 225. D(C 11,C 10,C 9,H 34) -171.19 -0.000001 -0.04 -171.23 226. D(C 11,C 10,C 9,H 33) 71.68 -0.000009 -0.06 71.62 227. D(C 11,C 10,C 9,C 8) -47.27 0.000046 -0.03 -47.29 228. D(H 35,C 10,C 9,H 34) -49.52 0.000031 -0.03 -49.55 229. D(H 37,C 11,C 10,H 35) -177.67 0.000105 -0.08 -177.75 230. D(H 37,C 11,C 10,C 9) -56.73 -0.000016 -0.07 -56.80 231. D(H 37,C 11,C 10,H 36) 64.28 0.000043 -0.07 64.22 232. D(C 12,C 11,C 10,H 36) -174.81 -0.000040 -0.05 -174.86 233. D(C 12,C 11,C 10,H 35) -56.76 0.000021 -0.06 -56.83 234. D(C 12,C 11,C 10,C 9) 64.17 -0.000099 -0.05 64.12 235. D(C 14,C 12,C 11,H 38) -40.49 0.000080 -0.17 -40.66 236. D(C 14,C 12,C 11,H 37) -156.12 0.000037 -0.16 -156.28 237. D(C 14,C 12,C 11,C 10) 83.26 0.000010 -0.18 83.08 238. D(C 13,C 12,C 11,H 38) 78.66 0.000037 -0.19 78.47 239. D(C 13,C 12,C 11,H 37) -36.97 -0.000006 -0.18 -37.15 240. D(C 13,C 12,C 11,C 10) -157.58 -0.000033 -0.20 -157.79 241. D(H 40,C 13,C 12,C 15) -48.21 0.000040 0.00 -48.20 242. D(H 40,C 13,C 12,C 14) -167.65 -0.000026 -0.01 -167.66 243. D(H 40,C 13,C 12,C 11) 72.28 -0.000042 0.00 72.28 244. D(H 39,C 13,C 12,C 15) 75.08 0.000003 0.01 75.09 245. D(H 39,C 13,C 12,C 14) -44.37 -0.000063 -0.00 -44.37 246. D(H 39,C 13,C 12,C 11) -164.44 -0.000079 0.01 -164.43 247. D(H 43,C 14,C 12,C 15) 67.18 -0.000002 -0.05 67.13 248. D(H 43,C 14,C 12,C 13) -173.74 0.000035 -0.08 -173.82 249. D(H 43,C 14,C 12,C 11) -55.81 0.000032 -0.09 -55.90 250. D(H 42,C 14,C 12,C 15) -54.42 0.000043 -0.08 -54.50 251. D(H 42,C 14,C 12,C 13) 64.66 0.000081 -0.11 64.55 252. D(H 42,C 14,C 12,C 11) -177.41 0.000078 -0.12 -177.53 253. D(C 16,C 15,C 12,C 14) 68.40 -0.000035 0.04 68.44 254. D(C 16,C 15,C 12,C 13) -50.95 -0.000023 0.05 -50.90 255. D(C 8,C 15,C 12,C 14) -125.19 -0.000186 0.59 -124.60 256. D(C 8,C 15,C 12,C 13) 115.45 -0.000173 0.61 116.06 257. D(C 8,C 15,C 12,C 11) -2.53 -0.000149 0.62 -1.91 258. D(C 16,C 15,C 8,H 45) -95.75 -0.000073 0.35 -95.41 259. D(C 16,C 15,C 8,C 9) -175.54 0.000111 -0.16 -175.70 260. D(C 16,C 15,C 8,C 6) 2.28 -0.000179 0.08 2.36 261. D(C 16,C 15,C 12,C 11) -168.94 0.000002 0.06 -168.87 262. D(C 12,C 15,C 8,H 45) 98.54 0.000170 -0.24 98.30 263. D(C 12,C 15,C 8,C 9) 18.75 0.000354 -0.75 18.00 0.26 264. D(C 12,C 15,C 8,C 6) -163.43 0.000064 -0.50 -163.93 265. D(H 46,C 16,C 15,H 45) 39.00 -0.000276 0.82 39.82 0.25 266. D(H 46,C 16,C 15,C 12) -80.18 -0.000353 0.74 -79.44 267. D(H 46,C 16,C 15,C 8) 113.33 -0.000213 0.18 113.51 268. D(C 17,C 16,C 15,H 45) -83.41 -0.000177 0.76 -82.65 269. D(C 17,C 16,C 15,C 12) 157.41 -0.000253 0.68 158.09 270. D(C 17,C 16,C 15,C 8) -9.08 -0.000113 0.12 -8.96 271. D(H 48,C 17,C 16,H 47) 39.24 0.000122 -0.21 39.04 272. D(H 48,C 17,C 16,H 46) 155.19 0.000071 -0.20 154.99 273. D(H 48,C 17,C 16,C 15) -83.68 0.000183 -0.17 -83.85 274. D(C 18,C 17,C 16,H 47) 161.26 0.000114 -0.21 161.05 275. D(C 18,C 17,C 16,H 46) -82.79 0.000064 -0.20 -83.00 276. D(C 18,C 17,C 16,C 15) 38.34 0.000176 -0.18 38.16 277. D(C 19,C 18,C 17,H 49) 51.30 -0.000087 0.07 51.37 278. D(C 19,C 18,C 17,H 48) -65.07 -0.000137 0.07 -65.00 279. D(C 19,C 18,C 17,C 16) 172.29 -0.000086 0.07 172.36 280. D(C 6,C 18,C 17,H 49) 177.42 -0.000036 0.06 177.48 281. D(C 6,C 18,C 17,H 48) 61.05 -0.000086 0.06 61.11 282. D(C 6,C 18,C 17,C 16) -61.59 -0.000036 0.06 -61.53 283. D(C 19,C 18,C 6,C 8) -179.93 -0.000111 0.11 -179.82 284. D(C 19,C 18,C 6,C 7) 68.02 0.000047 -0.08 67.95 285. D(C 19,C 18,C 6,C 5) -53.75 0.000051 -0.07 -53.82 286. D(C 17,C 18,C 6,C 8) 53.92 -0.000069 0.12 54.04 287. D(C 17,C 18,C 6,C 7) -58.13 0.000089 -0.06 -58.19 288. D(C 17,C 18,C 6,C 5) -179.90 0.000092 -0.06 -179.95 289. D(C 2,C 19,C 18,H 50) -61.37 0.000009 0.01 -61.36 290. D(C 2,C 19,C 18,C 17) -179.78 -0.000008 0.01 -179.76 291. D(C 2,C 19,C 18,C 6) 54.84 0.000019 0.02 54.86 292. D(H 51,C 19,C 2,C 4) 70.87 0.000060 0.07 70.93 293. D(H 51,C 19,C 2,C 3) -167.52 0.000028 0.09 -167.43 294. D(H 51,C 19,C 2,C 1) -49.33 -0.000003 -0.09 -49.42 295. D(C 18,C 19,C 2,C 4) -52.34 0.000017 0.07 -52.28 296. D(C 18,C 19,C 2,C 3) 69.28 -0.000016 0.08 69.36 297. D(H 51,C 19,C 18,C 6) -68.17 -0.000014 0.02 -68.15 298. D(C 18,C 19,C 2,C 1) -172.54 -0.000047 -0.09 -172.63 299. D(H 51,C 19,C 18,H 50) 175.62 -0.000024 0.01 175.63 300. D(H 51,C 19,C 18,C 17) 57.21 -0.000041 0.01 57.22 301. D(C 8,H 45,C 15,C 16) 117.83 0.000158 -0.03 117.80 302. D(C 8,H 45,C 15,C 12) -117.80 -0.000203 0.04 -117.76 303. D(C 15,H 45,C 8,C 9) 119.19 0.000011 -0.18 119.01 304. D(C 15,H 45,C 8,C 6) -110.08 -0.000031 -0.27 -110.35 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 7.021 %) Internal coordinates : 0.000 s ( 0.151 %) B/P matrices and projection : 0.012 s (36.778 %) Hessian update/contruction : 0.002 s ( 5.435 %) Making the step : 0.012 s (38.459 %) Converting the step to Cartesian: 0.001 s ( 2.732 %) Storing new data : 0.000 s ( 0.148 %) Checking convergence : 0.000 s ( 0.138 %) Final printing : 0.003 s ( 9.130 %) Total time : 0.032 s Time for energy+gradient : 70.450 s Time for complete geometry iter : 70.698 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 29 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.615195 -0.170479 -1.377402 C 4.518308 -0.922778 -1.321669 C 3.305034 -0.665674 -0.443704 C 3.605138 -1.229751 0.956575 C 2.988808 0.838523 -0.367144 C 1.662043 1.151198 0.327014 C 0.470909 0.442371 -0.347967 C 0.226647 1.051632 -1.762588 C -0.854933 0.719647 0.318034 C -1.050697 2.035043 1.005148 C -2.321445 2.129446 1.834412 C -3.491699 1.611629 1.019866 C -3.362539 0.117277 0.676883 C -4.242225 -0.145494 -0.559294 C -3.854563 -0.751664 1.842703 C -1.894010 -0.257998 0.335455 C -1.682700 -1.646622 -0.275457 C -0.393691 -1.819768 -1.071039 C 0.758677 -1.079025 -0.409379 C 2.099010 -1.384544 -1.076197 H 5.724984 0.748012 -0.794879 H 6.455532 -0.449720 -2.014730 H 4.475130 -1.834870 -1.928835 H 3.863581 -2.296834 0.893444 H 2.756158 -1.131069 1.650185 H 4.465455 -0.704867 1.394766 H 3.791045 1.363716 0.171473 H 2.983184 1.254648 -1.387372 H 1.513005 2.240506 0.316583 H 1.711923 0.842969 1.385230 H 0.306183 2.146870 -1.730440 H -0.755553 0.788216 -2.179543 H 0.992530 0.680140 -2.455245 H -1.047318 2.788438 0.194468 H -0.155543 2.252929 1.603622 H -2.201832 1.546771 2.763732 H -2.478898 3.170523 2.143209 H -3.551817 2.192053 0.083502 H -4.444583 1.765975 1.545543 H -4.438380 -1.212268 -0.724670 H -3.801521 0.283541 -1.472538 H -5.214204 0.341802 -0.398599 H -3.729006 -1.823323 1.632228 H -3.325680 -0.518793 2.779769 H -4.925766 -0.571399 2.008440 H -1.263606 -0.261135 1.362055 H -1.709030 -2.373956 0.550704 H -2.550966 -1.879486 -0.900776 H -0.521562 -1.458980 -2.102967 H -0.158312 -2.890086 -1.148979 H 0.824462 -1.421732 0.641163 H 2.045159 -1.127910 -2.147953 H 2.263979 -2.473651 -1.036839 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.611181 -0.322158 -2.602912 1 C 6.0000 0 12.011 8.538366 -1.743798 -2.497592 2 C 6.0000 0 12.011 6.245609 -1.257942 -0.838478 3 C 6.0000 0 12.011 6.812724 -2.323892 1.807665 4 C 6.0000 0 12.011 5.648029 1.584580 -0.693802 5 C 6.0000 0 12.011 3.140807 2.175449 0.617967 6 C 6.0000 0 12.011 0.889890 0.835960 -0.657562 7 C 6.0000 0 12.011 0.428300 1.987296 -3.330809 8 C 6.0000 0 12.011 -1.615588 1.359936 0.600997 9 C 6.0000 0 12.011 -1.985530 3.845673 1.899455 10 C 6.0000 0 12.011 -4.386895 4.024069 3.466537 11 C 6.0000 0 12.011 -6.598355 3.045538 1.927267 12 C 6.0000 0 12.011 -6.354277 0.221621 1.279124 13 C 6.0000 0 12.011 -8.016643 -0.274944 -1.056913 14 C 6.0000 0 12.011 -7.284069 -1.420439 3.482205 15 C 6.0000 0 12.011 -3.579161 -0.487546 0.633918 16 C 6.0000 0 12.011 -3.179843 -3.111665 -0.520539 17 C 6.0000 0 12.011 -0.743969 -3.438863 -2.023970 18 C 6.0000 0 12.011 1.433691 -2.039061 -0.773615 19 C 6.0000 0 12.011 3.966554 -2.616409 -2.033718 20 H 1.0000 0 1.008 10.818652 1.413538 -1.502103 21 H 1.0000 0 1.008 12.199188 -0.849847 -3.807288 22 H 1.0000 0 1.008 8.456769 -3.467403 -3.644969 23 H 1.0000 0 1.008 7.301110 -4.340388 1.688364 24 H 1.0000 0 1.008 5.208383 -2.137411 3.118397 25 H 1.0000 0 1.008 8.438486 -1.332005 2.635726 26 H 1.0000 0 1.008 7.164037 2.577051 0.324037 27 H 1.0000 0 1.008 5.637401 2.370941 -2.621753 28 H 1.0000 0 1.008 2.859165 4.233942 0.598255 29 H 1.0000 0 1.008 3.235065 1.592981 2.617706 30 H 1.0000 0 1.008 0.578603 4.056997 -3.270059 31 H 1.0000 0 1.008 -1.427788 1.489511 -4.118739 32 H 1.0000 0 1.008 1.875609 1.285279 -4.639740 33 H 1.0000 0 1.008 -1.979144 5.269384 0.367491 34 H 1.0000 0 1.008 -0.293933 4.257418 3.030406 35 H 1.0000 0 1.008 -4.160859 2.922974 5.222697 36 H 1.0000 0 1.008 -4.684438 5.991420 4.050078 37 H 1.0000 0 1.008 -6.711961 4.142380 0.157796 38 H 1.0000 0 1.008 -8.399045 3.337209 2.920652 39 H 1.0000 0 1.008 -8.387322 -2.290854 -1.369427 40 H 1.0000 0 1.008 -7.183834 0.535815 -2.782694 41 H 1.0000 0 1.008 -9.853417 0.645912 -0.753243 42 H 1.0000 0 1.008 -7.046801 -3.445582 3.084463 43 H 1.0000 0 1.008 -6.284625 -0.980376 5.253002 44 H 1.0000 0 1.008 -9.308349 -1.079787 3.795401 45 H 1.0000 0 1.008 -2.387870 -0.493473 2.573910 46 H 1.0000 0 1.008 -3.229598 -4.486127 1.040679 47 H 1.0000 0 1.008 -4.820626 -3.551714 -1.702219 48 H 1.0000 0 1.008 -0.985609 -2.757073 -3.974032 49 H 1.0000 0 1.008 -0.299166 -5.461472 -2.171255 50 H 1.0000 0 1.008 1.558007 -2.686683 1.211622 51 H 1.0000 0 1.008 3.864790 -2.131442 -4.059042 52 H 1.0000 0 1.008 4.278301 -4.674524 -1.959341 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331247812425 0.00000000 0.00000000 C 2 1 0 1.519526483107 125.90646457 0.00000000 C 3 2 1 1.539163535756 107.93643204 277.16172569 C 3 2 1 1.538983773371 110.98862615 38.60035897 C 5 3 2 1.529681613114 113.61440309 171.39475569 C 6 5 3 1.541698852418 112.17675187 303.12031493 C 7 6 5 1.559492387386 109.78769913 291.80877677 C 7 6 5 1.509402338420 113.64158034 179.53964648 C 9 7 6 1.496901899219 118.60952936 30.07251054 C 10 9 7 1.520325890910 114.47217385 189.57159195 C 11 10 9 1.516942258928 109.31295786 312.70517590 C 12 11 10 1.538638862281 112.73487781 64.12329318 C 13 12 11 1.539815264937 107.26182795 202.21542090 C 13 12 11 1.535018534936 110.70639978 83.07945477 C 9 7 6 1.426806139885 121.27909136 211.97472581 C 16 9 7 1.531712302447 121.05439009 2.36395830 C 17 16 9 1.524622299029 115.32292283 351.03733395 C 18 17 16 1.521330540568 110.98766393 38.16018348 C 19 18 17 1.527900924149 112.16727761 172.36223527 H 1 2 3 1.093166105767 122.36105654 358.01663027 H 1 2 3 1.091022071461 120.96088877 177.91920608 H 2 1 3 1.096552567847 118.64038739 182.25851499 H 4 3 2 1.099748136045 110.43791895 303.53560263 H 4 3 2 1.100727316941 112.95678861 182.82792314 H 4 3 2 1.098935319394 109.89884596 62.09354418 H 5 3 2 1.099781743347 109.95165022 292.85631011 H 5 3 2 1.101842229275 108.91184841 48.68621885 H 6 5 3 1.099505425721 108.40751722 181.10433258 H 6 5 3 1.103319876231 109.81148778 64.55303667 H 8 7 6 1.098593520477 110.58532015 317.18283750 H 8 7 6 1.099070368579 112.98360363 195.54841471 H 8 7 6 1.097431175140 109.32770986 75.70296736 H 10 9 7 1.106715045412 105.16299313 67.36651690 H 10 9 7 1.098611156791 108.52845396 315.24263920 H 11 10 9 1.103382176408 109.63360744 74.38103010 H 11 10 9 1.097264098572 109.41190581 190.51215484 H 12 11 10 1.103305579779 108.55252434 303.20323294 H 12 11 10 1.099157371156 111.34925715 186.22159593 H 14 13 12 1.097192701964 112.89595882 195.57096634 H 14 13 12 1.101047620770 111.75968252 72.27907813 H 14 13 12 1.099101049549 108.19079477 313.98636417 H 15 13 12 1.099326554179 111.70407943 182.47038040 H 15 13 12 1.100925970224 111.88347580 304.09942172 H 15 13 12 1.098835318572 109.52141296 63.53245822 H 16 9 7 1.204709709338 68.35256030 97.77091114 H 17 16 9 1.101022584748 107.23631683 113.50808109 H 17 16 9 1.095049286454 108.12891369 226.96061853 H 18 17 16 1.100633602691 110.71967724 276.15074651 H 18 17 16 1.098662467209 109.19524402 159.65735396 H 19 18 17 1.106984562086 107.87981863 54.19952383 H 20 19 18 1.103367994287 109.54819197 57.22527472 H 20 19 18 1.102233802894 108.25759660 302.33629725 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515693781865 0.00000000 0.00000000 C 2 1 0 2.871488906314 125.90646457 0.00000000 C 3 2 1 2.908597557896 107.93643204 277.16172569 C 3 2 1 2.908257856220 110.98862615 38.60035897 C 5 3 2 2.890679320881 113.61440309 171.39475569 C 6 5 3 2.913388612051 112.17675187 303.12031493 C 7 6 5 2.947013520094 109.78769913 291.80877677 C 7 6 5 2.852357045515 113.64158034 179.53964648 C 9 7 6 2.828734638871 118.60952936 30.07251054 C 10 9 7 2.872999568130 114.47217385 189.57159195 C 11 10 9 2.866605430345 109.31295786 312.70517590 C 12 11 10 2.907606068720 112.73487781 64.12329318 C 13 12 11 2.909829147562 107.26182795 202.21542090 C 13 12 11 2.900764641523 110.70639978 83.07945477 C 9 7 6 2.696272850579 121.27909136 211.97472581 C 16 9 7 2.894516767584 121.05439009 2.36395830 C 17 16 9 2.881118602835 115.32292283 351.03733395 C 18 17 16 2.874898080843 110.98766393 38.16018348 C 19 18 17 2.887314306406 112.16727761 172.36223527 H 1 2 3 2.065784558785 122.36105654 358.01663027 H 1 2 3 2.061732921125 120.96088877 177.91920608 H 2 1 3 2.072184044678 118.64038739 182.25851499 H 4 3 2 2.078222793415 110.43791895 303.53560263 H 4 3 2 2.080073177145 112.95678861 182.82792314 H 4 3 2 2.076686792548 109.89884596 62.09354418 H 5 3 2 2.078286302012 109.95165022 292.85631011 H 5 3 2 2.082180056118 108.91184841 48.68621885 H 6 5 3 2.077764137373 108.40751722 181.10433258 H 6 5 3 2.084972404188 109.81148778 64.55303667 H 8 7 6 2.076040886201 110.58532015 317.18283750 H 8 7 6 2.076941998521 112.98360363 195.54841471 H 8 7 6 2.073844371842 109.32770986 75.70296736 H 10 9 7 2.091388344120 105.16299313 67.36651690 H 10 9 7 2.076074214006 108.52845396 315.24263920 H 11 10 9 2.085090134461 109.63360744 74.38103010 H 11 10 9 2.073528642885 109.41190581 190.51215484 H 12 11 10 2.084945387810 108.55252434 303.20323294 H 12 11 10 2.077106409565 111.34925715 186.22159593 H 14 13 12 2.073393722850 112.89595882 195.57096634 H 14 13 12 2.080678463660 111.75968252 72.27907813 H 14 13 12 2.076999977152 108.19079477 313.98636417 H 15 13 12 2.077426119146 111.70407943 182.47038040 H 15 13 12 2.080448577444 111.88347580 304.09942172 H 15 13 12 2.076497818382 109.52141296 63.53245822 H 16 9 7 2.276571421525 68.35256030 97.77091114 H 17 16 9 2.080631152436 107.23631683 113.50808109 H 17 16 9 2.069343254543 108.12891369 226.96061853 H 18 17 16 2.079896082877 110.71967724 276.15074651 H 18 17 16 2.076171176643 109.19524402 159.65735396 H 19 18 17 2.091897656822 107.87981863 54.19952383 H 20 19 18 2.085063334137 109.54819197 57.22527472 H 20 19 18 2.082920023021 108.25759660 302.33629725 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19145 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43515 la=0 lb=0: 6644 shell pairs la=1 lb=0: 7318 shell pairs la=1 lb=1: 2044 shell pairs la=2 lb=0: 1946 shell pairs la=2 lb=1: 1049 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.201529033861 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.653e-04 Time for diagonalization ... 0.023 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554558 Total number of batches ... 8688 Average number of points per batch ... 63 Average number of grid points per atom ... 10463 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57815 Total number of batches ... 484 Average number of points per batch ... 119 Average number of grid points per atom ... 1091 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124929 Total number of batches ... 1005 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243086 Total number of batches ... 1925 Average number of points per batch ... 126 Average number of grid points per atom ... 4587 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7710700095744869 0.00e+00 3.84e-05 2.23e-03 1.02e-02 0.700 5.6 2 -780.7712379448757929 -1.68e-04 3.55e-05 2.17e-03 8.43e-03 0.700 2.0 ***Turning on AO-DIIS*** 3 -780.7713813010327613 -1.43e-04 3.29e-05 2.12e-03 6.74e-03 0.700 1.9 4 -780.7714961402862173 -1.15e-04 8.96e-05 5.81e-03 5.10e-03 0.000 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7718306240053607 -3.34e-04 1.03e-05 5.04e-04 6.04e-04 2.2 *** Restarting incremental Fock matrix formation *** 6 -780.7718343988717606 -3.77e-06 6.32e-06 2.44e-04 1.16e-04 5.5 7 -780.7718352594715725 -8.61e-07 3.38e-06 1.25e-04 3.74e-05 2.9 8 -780.7718353666377880 -1.07e-07 1.08e-06 3.77e-05 5.85e-06 2.6 9 -780.7718353767554618 -1.01e-08 4.84e-07 1.49e-05 5.74e-06 2.3 10 -780.7718353801487865 -3.39e-09 1.06e-07 4.74e-06 1.26e-06 2.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.777 sec) Old exchange energy : -62.124632565 Eh New exchange energy : -62.124645313 Eh Exchange energy change after final integration : -0.000012749 Eh Total energy after final integration : -780.771848129 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77184812875214 Eh -21245.88211 eV Components: Nuclear Repulsion : 1735.20152903386133 Eh 47217.23408 eV Electronic Energy : -2515.97336441401012 Eh -68463.11584 eV One Electron Energy: -4479.44091407166161 Eh -121891.78413 eV Two Electron Energy: 1963.46754965765149 Eh 53428.66829 eV Virial components: Potential Energy : -1551.97445869742296 Eh -42231.37202 eV Kinetic Energy : 771.20261056867082 Eh 20985.48992 eV Virial Ratio : 2.01240820172150 DFT components: N(Alpha) : 75.999988752979 electrons N(Beta) : 75.999988752979 electrons N(Total) : 151.999977505958 electrons E(XC) : -58.013980030194 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.3933e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.7434e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0556e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 6.0358e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.2609e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.1218e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 38 sec Finished LeanSCF after 40.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 103.6 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1598, 0.0017, -0.0529) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.771848128752 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.8 sec) XC gradient ... done ( 5.1 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000578703 -0.000666003 0.000900184 2 C : -0.000191054 0.000356332 -0.000186675 3 C : 0.000312208 -0.000630471 0.000441145 4 C : 0.000422370 0.000656945 0.000214596 5 C : -0.000602460 -0.000136672 -0.000525664 6 C : 0.000031117 0.000117177 0.000041851 7 C : -0.000053872 -0.000283682 0.000631228 8 C : -0.000317273 -0.000019000 -0.000042439 9 C : -0.001548257 -0.001241392 -0.000295997 10 C : -0.000147544 -0.000794861 0.000439794 11 C : -0.000051068 0.000045579 -0.000149920 12 C : 0.000058176 -0.000161592 -0.000101401 13 C : -0.000110266 0.000000032 -0.000440432 14 C : -0.000041082 0.000144461 0.000130367 15 C : -0.000188991 0.000087747 -0.000241834 16 C : 0.002791591 0.001552700 0.002999280 17 C : -0.000493613 -0.000591536 0.000260052 18 C : -0.000385290 -0.000087211 -0.000355704 19 C : 0.000013437 0.000068177 0.000110715 20 C : 0.000033693 -0.000161996 0.000079290 21 H : 0.000020003 -0.000058105 -0.000026228 22 H : -0.000010883 0.000005635 -0.000005865 23 H : -0.000565985 0.000588137 -0.000842418 24 H : -0.000040190 -0.000023214 0.000010251 25 H : 0.000018258 0.000035755 0.000002155 26 H : 0.000023815 0.000019745 -0.000018864 27 H : -0.000049976 0.000020730 -0.000024859 28 H : 0.000015527 -0.000016829 -0.000004524 29 H : -0.000030381 0.000001142 0.000033017 30 H : 0.000028452 -0.000039679 -0.000028927 31 H : 0.000171892 -0.000016433 -0.000045450 32 H : -0.000042163 0.000133250 0.000070042 33 H : 0.000021580 -0.000029319 0.000044003 34 H : 0.000092313 0.000037835 -0.000098938 35 H : 0.000065670 -0.000043418 -0.000006589 36 H : 0.000142286 0.000052552 0.000038759 37 H : -0.000019810 -0.000016927 0.000063376 38 H : -0.000025174 -0.000087932 -0.000077480 39 H : 0.000027418 -0.000009938 0.000050570 40 H : 0.000019430 -0.000006042 -0.000018143 41 H : 0.000023612 0.000023102 0.000021867 42 H : -0.000032173 -0.000046765 -0.000045295 43 H : 0.000096843 -0.000022887 -0.000009361 44 H : -0.000015198 0.000051399 0.000016721 45 H : -0.000021388 -0.000039396 0.000046657 46 H : -0.000719535 0.001129275 -0.002936537 47 H : 0.000562934 0.000054519 -0.000016464 48 H : 0.000105301 -0.000150846 -0.000053936 49 H : -0.000029257 0.000206041 0.000080621 50 H : 0.000054776 0.000024616 -0.000092762 51 H : -0.000005836 0.000032025 -0.000023389 52 H : 0.000012250 -0.000073106 -0.000024901 53 H : -0.000004934 0.000010343 0.000014455 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000001 Difference to rotation invariance: : -0.0003614328 0.0001708111 0.0004035294 Norm of the Cartesian gradient ... 0.0065014523 RMS gradient ... 0.0005155987 MAX gradient ... 0.0029992805 ------- TIMINGS ------- Total SCF gradient time .... 23.743 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.151 sec ( 0.6%) RI-J Coulomb gradient .... 0.697 sec ( 2.9%) COSX gradient .... 17.758 sec ( 74.8%) XC gradient .... 5.136 sec ( 21.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 108.8 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 53 Number of internal coordinates .... 304 Current Energy .... -780.771848129 Eh Current gradient norm .... 0.006501452 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002600483 -0.002016620 0.000600419 0.002171776 0.002724678 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00260048 and components: 1. 0.00014330 2. 0.00270849 3. -0.00052356 4. 0.00236375 5. 0.00113981 6. 0.00315958 7. -0.02481485 8. 0.04912120 9. 0.02703119 10. 0.00056922 11. -0.00244541 12. -0.00100737 13. 0.00531399 14. 0.00515427 15. -0.03313977 16. -0.03042705 17. -0.02093444 18. -0.00259147 19. -0.00060469 20. -0.00251152 21. -0.00117845 22. -0.00038705 23. 0.00096105 24. -0.00000512 25. -0.00017054 26. -0.00011825 27. -0.00020166 28. -0.00005317 29. 0.00027780 30. -0.00067441 31. -0.00039758 32. 0.00100066 33. 0.00144407 34. -0.00039054 35. -0.00085513 36. -0.00411795 37. -0.00607706 38. -0.00005737 39. 0.00019023 40. -0.00072191 41. 0.00000642 42. 0.00007295 43. -0.00068222 44. -0.00057816 45. -0.00119433 46. -0.00051784 47. -0.00017709 48. 0.15483672 49. -0.45461902 50. 0.00252676 51. 0.00100322 52. -0.00079713 53. -0.00005720 54. 0.00237125 55. -0.00060394 56. 0.00016683 57. 0.00038476 58. 0.00190036 59. -0.00228905 60. 0.00741453 61. -0.00770735 62. 0.00063162 63. -0.00096690 64. -0.00081422 65. -0.00664091 66. 0.00537753 67. -0.00098659 68. 0.00404928 69. -0.00290574 70. -0.00038876 71. 0.00194313 72. -0.00006225 73. 0.00142872 74. -0.00008694 75. 0.00392851 76. -0.00035447 77. 0.00304315 78. -0.00313478 79. -0.00193222 80. -0.00190567 81. -0.00107483 82. 0.00004791 83. -0.00405643 84. 0.00086122 85. 0.00450102 86. -0.00033492 87. -0.01567024 88. 0.00741951 89. -0.01476695 90. 0.05009389 91. -0.02349596 92. 0.00113873 93. -0.01265817 94. 0.02311003 95. -0.00574791 96. -0.01192849 97. 0.00295137 98. 0.00389447 99. -0.00972018 100. 0.14891529 101. 0.05164499 102. -0.11816376 103. -0.00957182 104. 0.02217085 105. -0.00829730 106. -0.01623019 107. 0.01805324 108. 0.01015532 109. -0.00288966 110. 0.00277362 111. 0.00752291 112. -0.00450727 113. -0.00188903 114. 0.00027097 115. -0.00000039 116. -0.00170701 117. 0.00301493 118. 0.00155229 119. -0.00508993 120. -0.00153346 121. -0.00314202 122. 0.00508856 123. 0.00294166 124. -0.00251056 125. 0.01234823 126. -0.01742614 127. 0.00606182 128. -0.00233948 129. 0.00367992 130. 0.00001501 131. -0.00587701 132. 0.00273501 133. 0.00113626 134. -0.00159788 135. -0.00091807 136. -0.00071719 137. -0.00726195 138. 0.00206683 139. 0.00129593 140. 0.00533642 141. -0.00475869 142. 0.00988733 143. 0.05847788 144. -0.25060121 145. 0.01076710 146. 0.02773685 147. -0.00038950 148. 0.00273550 149. 0.01252294 150. -0.01663773 151. 0.00393900 152. -0.00294169 153. -0.01239856 154. 0.00506994 155. -0.00337110 156. 0.00667779 157. 0.00385152 158. 0.00094824 159. -0.00198160 160. -0.00635103 161. -0.00654348 162. 0.00254191 163. 0.00618813 164. 0.00522931 165. 0.00173629 166. 0.00329111 167. 0.00007148 168. -0.00003841 169. 0.00264864 170. -0.00704339 171. 0.10168592 172. 0.00031207 173. 0.01175788 174. -0.00078912 175. 0.01285906 176. 0.12994195 177. 0.14042787 178. 0.12573174 179. 0.12829492 180. 0.14207490 181. -0.00857094 182. -0.01096830 183. -0.00857727 184. -0.01381569 185. -0.01620673 186. -0.00617990 187. -0.00244597 188. -0.00684783 189. -0.00009250 190. -0.00196150 191. -0.00733229 192. -0.00497883 193. 0.00214950 194. 0.00101928 195. -0.00196031 196. 0.00191576 197. -0.00309052 198. -0.00219405 199. -0.03782636 200. 0.00700777 201. 0.01124207 202. 0.00536414 203. -0.04206065 204. -0.04370428 205. -0.03532178 206. -0.03523271 207. -0.03477081 208. -0.04900277 209. -0.02108982 210. -0.04891370 211. -0.01063707 212. 0.01012366 213. 0.04044730 214. 0.07017249 215. 0.09093322 216. -0.04036226 217. -0.04827303 218. 0.15161126 219. 0.07273193 220. -0.05499142 221. 0.14489286 222. 0.06601353 223. -0.01290421 224. -0.00862400 225. -0.00623298 226. -0.01660009 227. -0.01231988 228. -0.00253710 229. -0.02479668 230. -0.02200707 231. -0.01954680 232. -0.01807125 233. -0.02332113 234. -0.02053152 235. -0.04336045 236. -0.04075431 237. -0.04696755 238. -0.04604758 239. -0.04344145 240. -0.04965469 241. 0.00206084 242. -0.00117021 243. -0.00191441 244. 0.00534387 245. 0.00211282 246. 0.00136862 247. -0.00454723 248. -0.01977981 249. -0.02253484 250. -0.01195397 251. -0.02718655 252. -0.02994159 253. -0.03516923 254. -0.02921982 255. 0.18292460 256. 0.18887402 257. 0.19918563 258. 0.15074937 259. -0.01878468 260. 0.06233177 261. -0.01890821 262. -0.07857470 263. -0.24810875 264. -0.16699230 265. 0.24207678 266. 0.16607344 267. -0.05322435 268. 0.23738863 269. 0.16138529 270. -0.05791251 271. 0.02200351 272. 0.03105384 273. 0.03212239 274. 0.02264379 275. 0.03169411 276. 0.03276266 277. -0.01871909 278. -0.03024526 279. -0.02769585 280. -0.00858424 281. -0.02011041 282. -0.01756099 283. 0.02954120 284. -0.02744631 285. -0.02292996 286. 0.01887670 287. -0.03811081 288. -0.03359447 289. 0.01670010 290. 0.02516710 291. 0.01879819 292. 0.00065299 293. -0.00159455 294. 0.00684498 295. 0.00368469 296. 0.00143715 297. 0.02041150 298. 0.00987669 299. 0.01831341 300. 0.02678041 301. -0.01502605 302. 0.02658213 303. -0.05425062 304. -0.10755838 Lambda that maximizes along the TS mode: 0.00012126 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00027877 step = -0.05173785 In cycle 2: lambdaN = 0.00026261 step = -0.00054138 In cycle 3: lambdaN = 0.00018750 step = 0.00007511 In cycle 4: lambdaN = 0.00017401 step = 0.00001349 In cycle 5: lambdaN = 0.00017373 step = 0.00000029 In cycle 6: lambdaN = 0.00017373 step = 0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0519 fct2 99990.0520 fct3 0.0000 lambda1 -0.0520 lambda2 -99990.0520 Using lambda anyway Hessian diagonal increased by 0.0022 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00038386 and components: 1. 0.00014330 2. 0.00270849 3. -0.00052356 4. 0.00236375 5. 0.00113981 6. 0.00315958 7. -0.02481485 8. 0.04912120 9. 0.02703119 10. 0.00056922 11. -0.00244541 12. -0.00100737 13. 0.00531399 14. 0.00515427 15. -0.03313977 16. -0.03042705 17. -0.02093444 18. -0.00259147 19. -0.00060469 20. -0.00251152 21. -0.00117845 22. -0.00038705 23. 0.00096105 24. -0.00000512 25. -0.00017054 26. -0.00011825 27. -0.00020166 28. -0.00005317 29. 0.00027780 30. -0.00067441 31. -0.00039758 32. 0.00100066 33. 0.00144407 34. -0.00039054 35. -0.00085513 36. -0.00411795 37. -0.00607706 38. -0.00005737 39. 0.00019023 40. -0.00072191 41. 0.00000642 42. 0.00007295 43. -0.00068222 44. -0.00057816 45. -0.00119433 46. -0.00051784 47. -0.00017709 48. 0.15483672 49. -0.45461902 50. 0.00252676 51. 0.00100322 52. -0.00079713 53. -0.00005720 54. 0.00237125 55. -0.00060394 56. 0.00016683 57. 0.00038476 58. 0.00190036 59. -0.00228905 60. 0.00741453 61. -0.00770735 62. 0.00063162 63. -0.00096690 64. -0.00081422 65. -0.00664091 66. 0.00537753 67. -0.00098659 68. 0.00404928 69. -0.00290574 70. -0.00038876 71. 0.00194313 72. -0.00006225 73. 0.00142872 74. -0.00008694 75. 0.00392851 76. -0.00035447 77. 0.00304315 78. -0.00313478 79. -0.00193222 80. -0.00190567 81. -0.00107483 82. 0.00004791 83. -0.00405643 84. 0.00086122 85. 0.00450102 86. -0.00033492 87. -0.01567024 88. 0.00741951 89. -0.01476695 90. 0.05009389 91. -0.02349596 92. 0.00113873 93. -0.01265817 94. 0.02311003 95. -0.00574791 96. -0.01192849 97. 0.00295137 98. 0.00389447 99. -0.00972018 100. 0.14891529 101. 0.05164499 102. -0.11816376 103. -0.00957182 104. 0.02217085 105. -0.00829730 106. -0.01623019 107. 0.01805324 108. 0.01015532 109. -0.00288966 110. 0.00277362 111. 0.00752291 112. -0.00450727 113. -0.00188903 114. 0.00027097 115. -0.00000039 116. -0.00170701 117. 0.00301493 118. 0.00155229 119. -0.00508993 120. -0.00153346 121. -0.00314202 122. 0.00508856 123. 0.00294166 124. -0.00251056 125. 0.01234823 126. -0.01742614 127. 0.00606182 128. -0.00233948 129. 0.00367992 130. 0.00001501 131. -0.00587701 132. 0.00273501 133. 0.00113626 134. -0.00159788 135. -0.00091807 136. -0.00071719 137. -0.00726195 138. 0.00206683 139. 0.00129593 140. 0.00533642 141. -0.00475869 142. 0.00988733 143. 0.05847788 144. -0.25060121 145. 0.01076710 146. 0.02773685 147. -0.00038950 148. 0.00273550 149. 0.01252294 150. -0.01663773 151. 0.00393900 152. -0.00294169 153. -0.01239856 154. 0.00506994 155. -0.00337110 156. 0.00667779 157. 0.00385152 158. 0.00094824 159. -0.00198160 160. -0.00635103 161. -0.00654348 162. 0.00254191 163. 0.00618813 164. 0.00522931 165. 0.00173629 166. 0.00329111 167. 0.00007148 168. -0.00003841 169. 0.00264864 170. -0.00704339 171. 0.10168592 172. 0.00031207 173. 0.01175788 174. -0.00078912 175. 0.01285906 176. 0.12994195 177. 0.14042787 178. 0.12573174 179. 0.12829492 180. 0.14207490 181. -0.00857094 182. -0.01096830 183. -0.00857727 184. -0.01381569 185. -0.01620673 186. -0.00617990 187. -0.00244597 188. -0.00684783 189. -0.00009250 190. -0.00196150 191. -0.00733229 192. -0.00497883 193. 0.00214950 194. 0.00101928 195. -0.00196031 196. 0.00191576 197. -0.00309052 198. -0.00219405 199. -0.03782636 200. 0.00700777 201. 0.01124207 202. 0.00536414 203. -0.04206065 204. -0.04370428 205. -0.03532178 206. -0.03523271 207. -0.03477081 208. -0.04900277 209. -0.02108982 210. -0.04891370 211. -0.01063707 212. 0.01012366 213. 0.04044730 214. 0.07017249 215. 0.09093322 216. -0.04036226 217. -0.04827303 218. 0.15161126 219. 0.07273193 220. -0.05499142 221. 0.14489286 222. 0.06601353 223. -0.01290421 224. -0.00862400 225. -0.00623298 226. -0.01660009 227. -0.01231988 228. -0.00253710 229. -0.02479668 230. -0.02200707 231. -0.01954680 232. -0.01807125 233. -0.02332113 234. -0.02053152 235. -0.04336045 236. -0.04075431 237. -0.04696755 238. -0.04604758 239. -0.04344145 240. -0.04965469 241. 0.00206084 242. -0.00117021 243. -0.00191441 244. 0.00534387 245. 0.00211282 246. 0.00136862 247. -0.00454723 248. -0.01977981 249. -0.02253484 250. -0.01195397 251. -0.02718655 252. -0.02994159 253. -0.03516923 254. -0.02921982 255. 0.18292460 256. 0.18887402 257. 0.19918563 258. 0.15074937 259. -0.01878468 260. 0.06233177 261. -0.01890821 262. -0.07857470 263. -0.24810875 264. -0.16699230 265. 0.24207678 266. 0.16607344 267. -0.05322435 268. 0.23738863 269. 0.16138529 270. -0.05791251 271. 0.02200351 272. 0.03105384 273. 0.03212239 274. 0.02264379 275. 0.03169411 276. 0.03276266 277. -0.01871909 278. -0.03024526 279. -0.02769585 280. -0.00858424 281. -0.02011041 282. -0.01756099 283. 0.02954120 284. -0.02744631 285. -0.02292996 286. 0.01887670 287. -0.03811081 288. -0.03359447 289. 0.01670010 290. 0.02516710 291. 0.01879819 292. 0.00065299 293. -0.00159455 294. 0.00684498 295. 0.00368469 296. 0.00143715 297. 0.02041150 298. 0.00987669 299. 0.01831341 300. 0.02678041 301. -0.01502605 302. 0.02658213 303. -0.05425062 304. -0.10755838 Lambda that maximizes along the TS mode: 0.00041378 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00020136 step = 0.00020136 In cycle 2: lambdaN = -0.00059193 step = 0.00039057 In cycle 3: lambdaN = -0.00123884 step = 0.00064691 In cycle 4: lambdaN = -0.00187278 step = 0.00063394 In cycle 5: lambdaN = -0.00206932 step = 0.00019654 In cycle 6: lambdaN = -0.00207843 step = 0.00000911 In cycle 7: lambdaN = -0.00207844 step = 0.00000002 In cycle 8: lambdaN = -0.00207844 step = 0.00000000 Lambda that minimizes along all other modes: -0.00207844 Calculated stepsize too large ( 1.1270 > 0.1000). Scaled with 0.0887. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0057353933 Transforming coordinates: Iter 0: RMS(Cart)= 0.0171913076 RMS(Int)= 0.3602661892 done Storing new coordinates .... done The predicted energy change is .... 0.018861233 Previously predicted energy change .... 0.004325682 Actually observed energy change .... -0.000208810 Ratio of predicted to observed change .... 0.048272087 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002088097 0.0000050000 NO RMS gradient 0.0002363970 0.0001000000 NO MAX gradient 0.0018993703 0.0003000000 NO RMS step 0.0057353933 0.0020000000 NO MAX step 0.0266203001 0.0040000000 NO ........................................................ Max(Bonds) 0.0141 Max(Angles) 1.20 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3312 0.000040 0.0000 1.3312 2. B(C 2,C 1) 1.5195 -0.000081 -0.0004 1.5192 3. B(C 3,C 2) 1.5392 0.000021 0.0000 1.5392 4. B(C 4,C 2) 1.5390 0.000005 -0.0002 1.5388 5. B(C 5,C 4) 1.5297 0.000016 0.0000 1.5297 6. B(C 6,C 5) 1.5417 0.000045 0.0001 1.5418 7. B(C 7,C 6) 1.5595 0.000027 -0.0012 1.5583 8. B(C 8,C 6) 1.5094 -0.000369 0.0023 1.5117 9. B(C 9,C 8) 1.4969 -0.000476 0.0012 1.4981 10. B(C 10,C 9) 1.5203 -0.000142 0.0000 1.5204 11. B(C 11,C 10) 1.5169 -0.000013 -0.0001 1.5168 12. B(C 12,C 11) 1.5386 -0.000344 -0.0000 1.5386 13. B(C 13,C 12) 1.5398 -0.000072 0.0002 1.5401 14. B(C 14,C 12) 1.5350 -0.000149 0.0003 1.5353 15. B(C 15,C 8) 1.4268 -0.001404 -0.0013 1.4256 16. B(C 15,C 12) 1.5537 0.000064 -0.0013 1.5524 17. B(C 16,C 15) 1.5317 0.000533 -0.0011 1.5306 18. B(C 17,C 16) 1.5246 -0.000294 -0.0000 1.5246 19. B(C 18,C 17) 1.5213 -0.000029 -0.0000 1.5213 20. B(C 18,C 6) 1.5496 -0.000119 -0.0001 1.5495 21. B(C 19,C 18) 1.5279 -0.000027 -0.0000 1.5279 22. B(C 19,C 2) 1.5399 0.000015 0.0001 1.5400 23. B(H 20,C 0) 1.0932 -0.000061 -0.0001 1.0931 24. B(H 21,C 0) 1.0910 -0.000007 0.0000 1.0910 25. B(H 22,C 1) 1.0966 0.000000 0.0001 1.0966 26. B(H 23,C 3) 1.0997 0.000015 0.0000 1.0998 27. B(H 24,C 3) 1.1007 -0.000009 -0.0000 1.1007 28. B(H 25,C 3) 1.0989 0.000018 -0.0000 1.0989 29. B(H 26,C 4) 1.0998 -0.000038 0.0000 1.0998 30. B(H 27,C 4) 1.1018 -0.000004 -0.0000 1.1018 31. B(H 28,C 5) 1.0995 0.000004 -0.0000 1.0995 32. B(H 29,C 5) 1.1033 -0.000013 0.0001 1.1034 33. B(H 30,C 7) 1.0986 -0.000003 0.0001 1.0987 34. B(H 31,C 7) 1.0991 -0.000023 -0.0000 1.0991 35. B(H 32,C 7) 1.0974 -0.000003 -0.0000 1.0974 36. B(H 33,C 9) 1.1067 0.000097 -0.0002 1.1065 37. B(H 34,C 9) 1.0986 0.000043 -0.0003 1.0983 38. B(H 35,C 10) 1.1034 0.000022 -0.0000 1.1034 39. B(H 36,C 10) 1.0973 0.000004 0.0000 1.0973 40. B(H 37,C 11) 1.1033 0.000020 -0.0000 1.1033 41. B(H 38,C 11) 1.0992 -0.000001 0.0000 1.0992 42. B(H 39,C 13) 1.0972 0.000003 0.0000 1.0972 43. B(H 40,C 13) 1.1010 0.000002 -0.0000 1.1010 44. B(H 41,C 13) 1.0991 0.000002 -0.0000 1.0991 45. B(H 42,C 14) 1.0993 0.000035 -0.0001 1.0993 46. B(H 43,C 14) 1.1009 0.000016 -0.0000 1.1009 47. B(H 44,C 14) 1.0988 0.000022 -0.0000 1.0988 48. B(H 45,C 15) 1.2047 -0.001899 0.0077 1.2124 49. B(H 45,C 8) 1.4896 -0.001793 -0.0141 1.4755 0.45 50. B(H 46,C 16) 1.1010 -0.000064 0.0001 1.1011 51. B(H 47,C 16) 1.0950 -0.000019 0.0001 1.0951 52. B(H 48,C 17) 1.1006 -0.000002 -0.0000 1.1006 53. B(H 49,C 17) 1.0987 -0.000007 -0.0000 1.0987 54. B(H 50,C 18) 1.1070 -0.000033 0.0001 1.1071 55. B(H 51,C 19) 1.1034 0.000008 -0.0000 1.1033 56. B(H 52,C 19) 1.1022 -0.000011 0.0000 1.1022 57. A(H 20,C 0,H 21) 116.68 -0.000012 0.00 116.68 58. A(C 1,C 0,H 21) 120.96 -0.000018 -0.01 120.95 59. A(C 1,C 0,H 20) 122.36 0.000029 0.01 122.37 60. A(C 2,C 1,H 22) 115.42 -0.000182 -0.08 115.34 61. A(C 0,C 1,C 2) 125.91 0.000216 0.07 125.98 62. A(C 0,C 1,H 22) 118.64 -0.000030 0.00 118.64 63. A(C 4,C 2,C 19) 108.41 -0.000132 0.02 108.43 64. A(C 3,C 2,C 4) 110.67 -0.000075 -0.00 110.67 65. A(C 1,C 2,C 4) 110.99 0.000210 0.06 111.05 66. A(C 1,C 2,C 3) 107.94 -0.000127 -0.04 107.89 67. A(C 3,C 2,C 19) 110.81 0.000221 -0.01 110.80 68. A(C 1,C 2,C 19) 108.00 -0.000091 -0.03 107.97 69. A(H 24,C 3,H 25) 108.04 0.000029 0.01 108.05 70. A(H 23,C 3,H 25) 107.60 0.000002 0.01 107.61 71. A(H 23,C 3,H 24) 107.72 -0.000005 -0.01 107.72 72. A(C 2,C 3,H 23) 110.44 0.000007 0.01 110.45 73. A(C 2,C 3,H 25) 109.90 -0.000037 -0.00 109.90 74. A(C 2,C 3,H 24) 112.96 0.000005 -0.01 112.95 75. A(C 5,C 4,H 26) 108.23 -0.000034 -0.02 108.21 76. A(C 2,C 4,H 27) 108.91 -0.000025 0.00 108.92 77. A(C 2,C 4,C 5) 113.61 0.000085 0.02 113.63 78. A(C 2,C 4,H 26) 109.95 -0.000027 -0.01 109.95 79. A(C 5,C 4,H 27) 109.79 0.000019 -0.00 109.78 80. A(H 26,C 4,H 27) 106.07 -0.000025 0.01 106.08 81. A(C 6,C 5,H 28) 110.28 -0.000032 -0.01 110.27 82. A(C 4,C 5,C 6) 112.18 -0.000036 0.02 112.19 83. A(C 4,C 5,H 28) 108.41 0.000042 -0.03 108.38 84. A(C 4,C 5,H 29) 109.81 -0.000002 0.00 109.82 85. A(C 6,C 5,H 29) 109.05 0.000002 0.02 109.07 86. A(H 28,C 5,H 29) 106.98 0.000029 -0.01 106.97 87. A(C 5,C 6,C 18) 108.98 -0.000038 -0.08 108.90 88. A(C 7,C 6,C 18) 112.13 -0.000002 0.04 112.17 89. A(C 8,C 6,C 18) 111.16 0.000102 -0.08 111.08 90. A(C 7,C 6,C 8) 101.01 -0.000164 0.27 101.28 91. A(C 5,C 6,C 8) 113.64 0.000083 -0.13 113.51 92. A(C 5,C 6,C 7) 109.79 0.000014 0.01 109.80 93. A(H 30,C 7,H 32) 107.78 0.000021 -0.06 107.72 94. A(C 6,C 7,H 32) 109.33 -0.000092 0.11 109.44 95. A(H 30,C 7,H 31) 108.35 -0.000003 -0.03 108.32 96. A(C 6,C 7,H 31) 112.98 0.000022 -0.06 112.92 97. A(C 6,C 7,H 30) 110.59 0.000025 0.02 110.60 98. A(H 31,C 7,H 32) 107.64 0.000028 0.02 107.67 99. A(C 6,C 8,C 15) 121.28 0.000082 -0.06 121.22 100. A(C 15,C 8,H 45) 48.74 -0.000225 0.74 49.47 101. A(C 9,C 8,H 45) 102.77 -0.000047 0.30 103.07 102. A(C 6,C 8,H 45) 115.42 0.000060 -0.60 114.82 103. A(C 6,C 8,C 9) 118.61 -0.000030 -0.04 118.57 104. A(C 9,C 8,C 15) 120.08 -0.000059 0.12 120.20 105. A(C 8,C 9,C 10) 114.47 0.000173 -0.04 114.43 106. A(C 10,C 9,H 34) 111.81 0.000037 -0.08 111.73 107. A(H 33,C 9,H 34) 105.16 -0.000010 0.09 105.25 108. A(C 8,C 9,H 34) 108.53 -0.000095 0.06 108.59 109. A(C 10,C 9,H 33) 111.09 -0.000005 -0.02 111.07 110. A(C 8,C 9,H 33) 105.16 -0.000125 0.00 105.17 111. A(C 9,C 10,C 11) 109.31 -0.000160 0.04 109.35 112. A(C 11,C 10,H 36) 111.36 0.000052 -0.03 111.34 113. A(H 35,C 10,H 36) 106.23 -0.000057 -0.01 106.23 114. A(C 9,C 10,H 36) 109.41 0.000100 -0.00 109.41 115. A(C 11,C 10,H 35) 110.83 0.000141 -0.00 110.83 116. A(C 9,C 10,H 35) 109.63 -0.000072 -0.01 109.63 117. A(C 10,C 11,C 12) 112.73 -0.000197 0.02 112.75 118. A(H 37,C 11,H 38) 106.55 0.000030 0.01 106.55 119. A(C 12,C 11,H 38) 108.41 0.000035 -0.03 108.38 120. A(C 10,C 11,H 38) 111.35 0.000037 -0.01 111.34 121. A(C 12,C 11,H 37) 109.05 -0.000033 -0.01 109.03 122. A(C 10,C 11,H 37) 108.55 0.000138 0.03 108.58 123. A(C 11,C 12,C 14) 110.71 0.000032 0.01 110.71 124. A(C 11,C 12,C 13) 107.26 0.000003 -0.01 107.25 125. A(C 14,C 12,C 15) 109.46 0.000058 0.06 109.52 126. A(C 13,C 12,C 15) 108.80 0.000022 -0.08 108.73 127. A(C 11,C 12,C 15) 111.28 -0.000071 0.03 111.31 128. A(C 13,C 12,C 14) 109.27 -0.000046 -0.02 109.25 129. A(H 39,C 13,H 41) 107.16 -0.000060 0.02 107.18 130. A(H 40,C 13,H 41) 107.61 0.000008 0.00 107.61 131. A(C 12,C 13,H 41) 108.19 0.000108 -0.03 108.16 132. A(H 39,C 13,H 40) 108.99 0.000019 0.01 109.00 133. A(C 12,C 13,H 40) 111.76 -0.000066 0.01 111.77 134. A(C 12,C 13,H 39) 112.90 -0.000007 -0.01 112.88 135. A(H 43,C 14,H 44) 107.77 -0.000007 -0.01 107.77 136. A(H 42,C 14,H 44) 107.47 -0.000019 -0.01 107.46 137. A(C 12,C 14,H 44) 109.52 0.000110 -0.04 109.48 138. A(H 42,C 14,H 43) 108.32 0.000028 0.01 108.33 139. A(C 12,C 14,H 43) 111.88 -0.000027 0.01 111.90 140. A(C 12,C 14,H 42) 111.70 -0.000084 0.03 111.74 141. A(C 16,C 15,H 45) 105.39 0.000103 -0.03 105.35 142. A(C 12,C 15,C 16) 115.91 -0.000401 0.06 115.97 143. A(C 12,C 15,H 45) 107.94 0.000188 0.23 108.17 144. A(C 8,C 15,H 45) 68.35 -0.000001 -1.20 67.16 0.25 145. A(C 8,C 15,C 16) 121.05 0.000154 0.05 121.11 146. A(C 8,C 15,C 12) 121.70 0.000211 0.13 121.84 147. A(H 46,C 16,H 47) 105.61 0.000103 -0.02 105.59 148. A(C 15,C 16,C 17) 115.32 -0.000136 0.04 115.36 149. A(C 17,C 16,H 47) 110.38 -0.000156 0.05 110.43 150. A(C 15,C 16,H 47) 108.13 0.000130 -0.10 108.03 151. A(C 17,C 16,H 46) 109.68 -0.000130 0.04 109.72 152. A(C 15,C 16,H 46) 107.24 0.000222 -0.03 107.21 153. A(C 16,C 17,C 18) 110.99 -0.000221 -0.03 110.96 154. A(C 18,C 17,H 49) 110.05 0.000023 0.02 110.08 155. A(C 16,C 17,H 49) 109.20 0.000100 -0.02 109.17 156. A(C 18,C 17,H 48) 109.64 0.000099 0.01 109.66 157. A(H 48,C 17,H 49) 106.12 -0.000022 0.02 106.14 158. A(C 16,C 17,H 48) 110.72 0.000032 -0.00 110.72 159. A(C 6,C 18,C 17) 110.77 -0.000034 -0.01 110.76 160. A(C 19,C 18,H 50) 107.47 0.000017 -0.02 107.45 161. A(C 17,C 18,H 50) 107.88 0.000026 -0.02 107.86 162. A(C 6,C 18,H 50) 106.10 -0.000043 0.01 106.12 163. A(C 17,C 18,C 19) 112.17 -0.000057 0.01 112.18 164. A(C 6,C 18,C 19) 112.12 0.000092 0.02 112.14 165. A(H 51,C 19,H 52) 105.77 -0.000001 0.01 105.78 166. A(C 18,C 19,H 52) 108.26 -0.000035 0.01 108.27 167. A(C 2,C 19,H 52) 109.23 -0.000024 -0.00 109.23 168. A(C 18,C 19,H 51) 109.55 0.000021 -0.00 109.55 169. A(C 2,C 19,H 51) 109.18 0.000003 0.01 109.19 170. A(C 2,C 19,C 18) 114.48 0.000033 -0.03 114.46 171. A(C 8,H 45,C 15) 62.91 0.000227 0.46 63.37 172. D(H 22,C 1,C 0,H 20) -179.72 -0.000036 -0.03 -179.76 173. D(C 2,C 1,C 0,H 21) 177.92 0.000064 -0.06 177.86 174. D(H 22,C 1,C 0,H 21) 0.18 -0.000045 -0.00 0.18 175. D(C 2,C 1,C 0,H 20) -1.98 0.000073 -0.09 -2.07 176. D(C 3,C 2,C 1,C 0) -82.84 0.000970 -1.45 -84.28 177. D(C 4,C 2,C 1,H 22) -143.59 0.001032 -1.50 -145.09 178. D(C 19,C 2,C 1,C 0) 157.30 0.000829 -1.40 155.91 179. D(C 4,C 2,C 1,C 0) 38.60 0.000923 -1.44 37.16 180. D(C 3,C 2,C 1,H 22) 94.97 0.001079 -1.50 93.47 181. D(H 24,C 3,C 2,C 19) -59.10 -0.000029 0.00 -59.10 182. D(H 24,C 3,C 2,C 4) 61.19 -0.000098 0.03 61.22 183. D(H 23,C 3,C 2,C 4) -178.10 -0.000096 0.02 -178.08 184. D(H 23,C 3,C 2,C 1) -56.46 0.000035 0.06 -56.41 185. D(H 24,C 3,C 2,C 1) -177.17 0.000032 0.07 -177.10 186. D(H 23,C 3,C 2,C 19) 61.60 -0.000026 -0.01 61.60 187. D(H 26,C 4,C 2,C 19) 174.40 0.000052 -0.11 174.29 188. D(C 5,C 4,C 2,C 1) 171.39 -0.000011 -0.08 171.32 189. D(H 26,C 4,C 2,C 3) 52.68 -0.000089 -0.11 52.57 190. D(H 26,C 4,C 2,C 1) -67.14 -0.000017 -0.09 -67.24 191. D(C 5,C 4,C 2,C 19) 52.94 0.000057 -0.09 52.84 192. D(C 5,C 4,C 2,C 3) -68.78 -0.000084 -0.10 -68.88 193. D(H 28,C 5,C 4,H 27) -56.67 0.000008 0.04 -56.63 194. D(H 28,C 5,C 4,H 26) 58.69 -0.000031 0.04 58.73 195. D(C 6,C 5,C 4,H 27) 65.34 -0.000027 0.02 65.37 196. D(H 28,C 5,C 4,C 2) -178.90 -0.000034 0.03 -178.87 197. D(C 6,C 5,C 4,H 26) -179.30 -0.000067 0.02 -179.28 198. D(C 6,C 5,C 4,C 2) -56.88 -0.000069 0.01 -56.87 199. D(C 8,C 6,C 5,C 4) 179.54 0.000091 -0.20 179.34 200. D(C 7,C 6,C 5,H 29) 169.94 -0.000031 0.04 169.98 201. D(C 7,C 6,C 5,C 4) -68.19 -0.000055 0.07 -68.12 202. D(C 7,C 6,C 5,H 28) 52.75 -0.000049 0.04 52.79 203. D(C 8,C 6,C 5,H 29) 57.67 0.000116 -0.23 57.44 204. D(C 8,C 6,C 5,H 28) -59.52 0.000097 -0.23 -59.75 205. D(H 31,C 7,C 6,C 8) -44.18 0.000088 -0.28 -44.46 206. D(H 31,C 7,C 6,C 5) -164.45 0.000074 -0.28 -164.73 207. D(H 30,C 7,C 6,C 18) -164.12 0.000144 -0.28 -164.39 208. D(H 30,C 7,C 6,C 8) 77.46 0.000119 -0.35 77.11 209. D(H 31,C 7,C 6,C 18) 74.25 0.000114 -0.21 74.04 210. D(H 30,C 7,C 6,C 5) -42.82 0.000104 -0.35 -43.17 211. D(C 15,C 8,C 6,C 7) 94.48 0.000184 -0.12 94.36 212. D(C 15,C 8,C 6,C 5) -148.03 0.000140 -0.00 -148.03 213. D(C 9,C 8,C 6,C 18) 153.45 -0.000036 0.17 153.62 214. D(C 9,C 8,C 6,C 7) -87.42 -0.000084 0.32 -87.10 215. D(C 9,C 8,C 6,C 5) 30.07 -0.000128 0.44 30.51 216. D(C 15,C 8,C 6,C 18) -24.65 0.000232 -0.28 -24.93 217. D(H 33,C 9,C 8,H 45) -163.95 0.000045 -0.21 -164.16 218. D(H 33,C 9,C 8,C 15) -114.51 -0.000234 0.80 -113.71 219. D(H 33,C 9,C 8,C 6) 67.37 0.000028 0.37 67.73 220. D(C 10,C 9,C 8,H 45) -41.75 0.000055 -0.25 -42.00 221. D(C 10,C 9,C 8,C 15) 7.69 -0.000224 0.76 8.45 222. D(C 10,C 9,C 8,C 6) -170.43 0.000038 0.33 -170.10 223. D(H 35,C 10,C 9,H 33) -166.70 0.000021 -0.07 -166.77 224. D(H 35,C 10,C 9,C 8) 74.38 0.000067 -0.04 74.34 225. D(C 11,C 10,C 9,H 34) -171.23 0.000002 -0.04 -171.27 226. D(C 11,C 10,C 9,H 33) 71.62 -0.000005 -0.09 71.53 227. D(C 11,C 10,C 9,C 8) -47.29 0.000041 -0.06 -47.35 228. D(H 35,C 10,C 9,H 34) -49.55 0.000029 -0.02 -49.58 229. D(H 37,C 11,C 10,H 35) -177.75 0.000095 -0.14 -177.88 230. D(H 37,C 11,C 10,C 9) -56.80 -0.000010 -0.12 -56.91 231. D(H 37,C 11,C 10,H 36) 64.22 0.000041 -0.11 64.11 232. D(C 12,C 11,C 10,H 36) -174.86 -0.000032 -0.10 -174.96 233. D(C 12,C 11,C 10,H 35) -56.83 0.000022 -0.12 -56.95 234. D(C 12,C 11,C 10,C 9) 64.12 -0.000083 -0.10 64.02 235. D(C 14,C 12,C 11,H 38) -40.66 0.000078 -0.26 -40.92 236. D(C 14,C 12,C 11,H 37) -156.28 0.000041 -0.24 -156.52 237. D(C 14,C 12,C 11,C 10) 83.08 0.000017 -0.28 82.80 238. D(C 13,C 12,C 11,H 38) 78.47 0.000042 -0.28 78.20 239. D(C 13,C 12,C 11,H 37) -37.15 0.000005 -0.26 -37.41 240. D(C 13,C 12,C 11,C 10) -157.78 -0.000018 -0.30 -158.08 241. D(H 40,C 13,C 12,C 15) -48.20 0.000036 -0.00 -48.20 242. D(H 40,C 13,C 12,C 14) -167.66 -0.000021 -0.02 -167.68 243. D(H 40,C 13,C 12,C 11) 72.28 -0.000035 -0.01 72.26 244. D(H 39,C 13,C 12,C 15) 75.09 0.000004 0.01 75.10 245. D(H 39,C 13,C 12,C 14) -44.37 -0.000053 -0.01 -44.38 246. D(H 39,C 13,C 12,C 11) -164.43 -0.000067 0.00 -164.43 247. D(H 43,C 14,C 12,C 15) 67.13 0.000001 -0.05 67.07 248. D(H 43,C 14,C 12,C 13) -173.82 0.000035 -0.12 -173.94 249. D(H 43,C 14,C 12,C 11) -55.90 0.000030 -0.14 -56.04 250. D(H 42,C 14,C 12,C 15) -54.50 0.000044 -0.10 -54.60 251. D(H 42,C 14,C 12,C 13) 64.55 0.000078 -0.17 64.39 252. D(H 42,C 14,C 12,C 11) -177.53 0.000073 -0.18 -177.71 253. D(C 16,C 15,C 12,C 14) 68.44 -0.000032 -0.10 68.34 254. D(C 16,C 15,C 12,C 13) -50.90 -0.000023 -0.07 -50.97 255. D(C 8,C 15,C 12,C 14) -124.60 -0.000189 1.01 -123.59 256. D(C 8,C 15,C 12,C 13) 116.06 -0.000180 1.04 117.09 257. D(C 8,C 15,C 12,C 11) -1.91 -0.000156 1.08 -0.84 258. D(C 16,C 15,C 8,H 45) -95.41 -0.000073 0.73 -94.67 259. D(C 16,C 15,C 8,C 9) -175.71 0.000107 -0.16 -175.87 260. D(C 16,C 15,C 8,C 6) 2.36 -0.000165 0.29 2.65 261. D(C 16,C 15,C 12,C 11) -168.87 0.000001 -0.03 -168.90 262. D(C 12,C 15,C 8,H 45) 98.30 0.000163 -0.43 97.86 263. D(C 12,C 15,C 8,C 9) 18.00 0.000342 -1.33 16.67 264. D(C 12,C 15,C 8,C 6) -163.93 0.000071 -0.88 -164.81 265. D(H 46,C 16,C 15,H 45) 39.82 -0.000274 1.34 41.17 266. D(H 46,C 16,C 15,C 12) -79.44 -0.000349 1.04 -78.40 267. D(H 46,C 16,C 15,C 8) 113.51 -0.000202 -0.07 113.44 268. D(C 17,C 16,C 15,H 45) -82.65 -0.000183 1.28 -81.36 269. D(C 17,C 16,C 15,C 12) 158.09 -0.000258 0.98 159.07 270. D(C 17,C 16,C 15,C 8) -8.96 -0.000111 -0.13 -9.09 271. D(H 48,C 17,C 16,H 47) 39.04 0.000123 -0.06 38.97 272. D(H 48,C 17,C 16,H 46) 154.99 0.000081 -0.03 154.97 273. D(H 48,C 17,C 16,C 15) -83.85 0.000176 -0.01 -83.86 274. D(C 18,C 17,C 16,H 47) 161.05 0.000119 -0.07 160.98 275. D(C 18,C 17,C 16,H 46) -83.00 0.000077 -0.03 -83.03 276. D(C 18,C 17,C 16,C 15) 38.16 0.000172 -0.01 38.15 277. D(C 19,C 18,C 17,H 49) 51.37 -0.000086 -0.01 51.36 278. D(C 19,C 18,C 17,H 48) -65.00 -0.000130 -0.05 -65.05 279. D(C 19,C 18,C 17,C 16) 172.36 -0.000090 -0.04 172.33 280. D(C 6,C 18,C 17,H 49) 177.48 -0.000035 0.02 177.50 281. D(C 6,C 18,C 17,H 48) 61.11 -0.000079 -0.02 61.09 282. D(C 6,C 18,C 17,C 16) -61.53 -0.000039 -0.01 -61.54 283. D(C 19,C 18,C 6,C 8) -179.82 -0.000102 0.17 -179.65 284. D(C 19,C 18,C 6,C 7) 67.95 0.000040 -0.14 67.81 285. D(C 19,C 18,C 6,C 5) -53.81 0.000049 -0.12 -53.94 286. D(C 17,C 18,C 6,C 8) 54.04 -0.000071 0.14 54.19 287. D(C 17,C 18,C 6,C 7) -58.19 0.000071 -0.16 -58.36 288. D(C 17,C 18,C 6,C 5) -179.95 0.000081 -0.15 -180.10 289. D(C 2,C 19,C 18,H 50) -61.35 0.000012 0.06 -61.30 290. D(C 2,C 19,C 18,C 17) -179.76 0.000003 0.08 -179.68 291. D(C 2,C 19,C 18,C 6) 54.86 0.000021 0.07 54.94 292. D(H 51,C 19,C 2,C 4) 70.93 0.000077 0.05 70.98 293. D(H 51,C 19,C 2,C 3) -167.44 0.000035 0.05 -167.38 294. D(H 51,C 19,C 2,C 1) -49.41 -0.000048 -0.02 -49.43 295. D(C 18,C 19,C 2,C 4) -52.28 0.000024 0.06 -52.22 296. D(C 18,C 19,C 2,C 3) 69.35 -0.000017 0.07 69.42 297. D(H 51,C 19,C 18,C 6) -68.15 -0.000022 0.08 -68.07 298. D(C 18,C 19,C 2,C 1) -172.62 -0.000100 -0.01 -172.63 299. D(H 51,C 19,C 18,H 50) 175.63 -0.000031 0.07 175.70 300. D(H 51,C 19,C 18,C 17) 57.23 -0.000040 0.09 57.32 301. D(C 8,H 45,C 15,C 16) 117.80 0.000135 -0.07 117.74 302. D(C 8,H 45,C 15,C 12) -117.76 -0.000177 0.11 -117.65 303. D(C 15,H 45,C 8,C 9) 119.01 0.000012 -0.29 118.72 304. D(C 15,H 45,C 8,C 6) -110.35 -0.000024 -0.52 -110.87 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 6.932 %) Internal coordinates : 0.000 s ( 0.151 %) B/P matrices and projection : 0.012 s (37.198 %) Hessian update/contruction : 0.002 s ( 5.421 %) Making the step : 0.012 s (38.332 %) Converting the step to Cartesian: 0.001 s ( 2.560 %) Storing new data : 0.000 s ( 0.154 %) Checking convergence : 0.000 s ( 0.173 %) Final printing : 0.003 s ( 9.071 %) Total time : 0.032 s Time for energy+gradient : 73.079 s Time for complete geometry iter : 73.323 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 30 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.609360 -0.165757 -1.380090 C 4.520524 -0.928446 -1.309603 C 3.304269 -0.669353 -0.436981 C 3.597289 -1.237195 0.963301 C 2.990920 0.835109 -0.358287 C 1.660856 1.149261 0.328881 C 0.471640 0.444960 -0.354444 C 0.237909 1.056174 -1.768645 C -0.856937 0.722660 0.310974 C -1.053858 2.040503 0.995687 C -2.321506 2.132457 1.830148 C -3.494326 1.609751 1.022560 C -3.362143 0.115636 0.679499 C -4.254036 -0.151980 -0.547151 C -3.838285 -0.754840 1.851153 C -1.897535 -0.253306 0.320976 C -1.685624 -1.640423 -0.290362 C -0.393971 -1.815409 -1.081327 C 0.757113 -1.076885 -0.415058 C 2.099647 -1.384836 -1.076263 H 5.709167 0.765392 -0.816311 H 6.452691 -0.448769 -2.011777 H 4.487145 -1.852811 -1.898657 H 3.854063 -2.304636 0.899024 H 2.745333 -1.138601 1.653260 H 4.456520 -0.714737 1.406448 H 3.791099 1.356974 0.186658 H 2.992299 1.254051 -1.377371 H 1.514762 2.238956 0.319619 H 1.704004 0.839050 1.386871 H 0.314326 2.151626 -1.733791 H -0.740822 0.791533 -2.192874 H 1.009601 0.689227 -2.457216 H -1.057189 2.791318 0.182870 H -0.158087 2.263152 1.590939 H -2.195973 1.552142 2.760138 H -2.480865 3.173676 2.137520 H -3.562338 2.189271 0.086215 H -4.444663 1.760575 1.553843 H -4.447143 -1.219793 -0.709459 H -3.825318 0.278442 -1.465391 H -5.226160 0.331337 -0.375852 H -3.713327 -1.826247 1.639386 H -3.299264 -0.520786 2.782094 H -4.907842 -0.576518 2.029092 H -1.246505 -0.252251 1.344873 H -1.717405 -2.368327 0.535263 H -2.552699 -1.870108 -0.918636 H -0.517498 -1.453816 -2.113453 H -0.160600 -2.886208 -1.158626 H 0.818081 -1.420270 0.635675 H 2.051226 -1.126572 -2.147848 H 2.262077 -2.474352 -1.037495 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.600153 -0.313235 -2.607992 1 C 6.0000 0 12.011 8.542553 -1.754508 -2.474791 2 C 6.0000 0 12.011 6.244163 -1.264894 -0.825775 3 C 6.0000 0 12.011 6.797892 -2.337960 1.820375 4 C 6.0000 0 12.011 5.652020 1.578128 -0.677064 5 C 6.0000 0 12.011 3.138563 2.171789 0.621496 6 C 6.0000 0 12.011 0.891270 0.840852 -0.669801 7 C 6.0000 0 12.011 0.449582 1.995880 -3.342255 8 C 6.0000 0 12.011 -1.619376 1.365630 0.587655 9 C 6.0000 0 12.011 -1.991503 3.855991 1.881575 10 C 6.0000 0 12.011 -4.387011 4.029759 3.458479 11 C 6.0000 0 12.011 -6.603319 3.041989 1.932359 12 C 6.0000 0 12.011 -6.353529 0.218520 1.284068 13 C 6.0000 0 12.011 -8.038963 -0.287201 -1.033965 14 C 6.0000 0 12.011 -7.253307 -1.426440 3.498172 15 C 6.0000 0 12.011 -3.585822 -0.478678 0.606557 16 C 6.0000 0 12.011 -3.185368 -3.099951 -0.548705 17 C 6.0000 0 12.011 -0.744497 -3.430625 -2.043412 18 C 6.0000 0 12.011 1.430736 -2.035018 -0.784345 19 C 6.0000 0 12.011 3.967758 -2.616961 -2.033842 20 H 1.0000 0 1.008 10.788762 1.446380 -1.542605 21 H 1.0000 0 1.008 12.193819 -0.848051 -3.801707 22 H 1.0000 0 1.008 8.479475 -3.501305 -3.587941 23 H 1.0000 0 1.008 7.283123 -4.355131 1.698910 24 H 1.0000 0 1.008 5.187928 -2.151645 3.124209 25 H 1.0000 0 1.008 8.421602 -1.350657 2.657802 26 H 1.0000 0 1.008 7.164139 2.564310 0.352733 27 H 1.0000 0 1.008 5.654626 2.369812 -2.602854 28 H 1.0000 0 1.008 2.862485 4.231014 0.603993 29 H 1.0000 0 1.008 3.220101 1.585575 2.620807 30 H 1.0000 0 1.008 0.593991 4.065985 -3.276389 31 H 1.0000 0 1.008 -1.399950 1.495781 -4.143932 32 H 1.0000 0 1.008 1.907869 1.302450 -4.643466 33 H 1.0000 0 1.008 -1.997798 5.274826 0.345575 34 H 1.0000 0 1.008 -0.298741 4.276738 3.006438 35 H 1.0000 0 1.008 -4.149787 2.933122 5.215905 36 H 1.0000 0 1.008 -4.688156 5.997378 4.039328 37 H 1.0000 0 1.008 -6.731844 4.137123 0.162922 38 H 1.0000 0 1.008 -8.399197 3.327004 2.936338 39 H 1.0000 0 1.008 -8.403883 -2.305075 -1.340683 40 H 1.0000 0 1.008 -7.228803 0.526179 -2.769187 41 H 1.0000 0 1.008 -9.876010 0.626137 -0.710258 42 H 1.0000 0 1.008 -7.017172 -3.451107 3.097991 43 H 1.0000 0 1.008 -6.234705 -0.984142 5.257396 44 H 1.0000 0 1.008 -9.274478 -1.089461 3.834427 45 H 1.0000 0 1.008 -2.355553 -0.476685 2.541442 46 H 1.0000 0 1.008 -3.245425 -4.475489 1.011500 47 H 1.0000 0 1.008 -4.823903 -3.533992 -1.735971 48 H 1.0000 0 1.008 -0.977929 -2.747315 -3.993848 49 H 1.0000 0 1.008 -0.303491 -5.454144 -2.189485 50 H 1.0000 0 1.008 1.545949 -2.683922 1.201251 51 H 1.0000 0 1.008 3.876256 -2.128912 -4.058844 52 H 1.0000 0 1.008 4.274705 -4.675847 -1.960582 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331249197367 0.00000000 0.00000000 C 2 1 0 1.519169168530 125.98145327 0.00000000 C 3 2 1 1.539187097069 107.89274022 275.71514058 C 3 2 1 1.538761451858 111.04839440 37.15735915 C 5 3 2 1.529693764874 113.62988761 171.31668221 C 6 5 3 1.541819982894 112.19409291 303.13075374 C 7 6 5 1.558261923511 109.79995567 291.88126037 C 7 6 5 1.511626328808 113.50902191 179.34099205 C 9 7 6 1.498104764129 118.57628759 30.50673376 C 10 9 7 1.520431917014 114.43366824 189.89792814 C 11 10 9 1.516880402808 109.36548065 312.65463256 C 12 11 10 1.538682601101 112.76130379 64.02594340 C 13 12 11 1.540052952987 107.25178938 201.92113742 C 13 12 11 1.535320674285 110.71725937 82.80644100 C 9 7 6 1.426693624721 121.22959825 211.97720446 C 16 9 7 1.530600151290 121.07541677 2.62947865 C 17 16 9 1.524668663462 115.37284831 350.93914128 C 18 17 16 1.521290910965 110.98287310 38.13438881 C 19 18 17 1.527882153646 112.17771456 172.32540928 H 1 2 3 1.093089977201 122.37152970 357.92805183 H 1 2 3 1.091023398988 120.94804854 177.86163767 H 2 1 3 1.096607899854 118.64490696 182.31462652 H 4 3 2 1.099770253152 110.44788793 303.59406310 H 4 3 2 1.100724236057 112.94588853 182.89683676 H 4 3 2 1.098916879326 109.89633149 62.16471705 H 5 3 2 1.099815856348 109.94438174 292.76395222 H 5 3 2 1.101837353119 108.91651888 48.59975692 H 6 5 3 1.099483547877 108.37838335 181.13232881 H 6 5 3 1.103374726627 109.81600141 64.60103930 H 8 7 6 1.098667289395 110.60167562 316.83335749 H 8 7 6 1.099053503079 112.91938462 195.26877117 H 8 7 6 1.097401002857 109.43972095 75.35701761 H 10 9 7 1.106528276764 105.16189850 67.73433326 H 10 9 7 1.098318406805 108.59202501 315.48388405 H 11 10 9 1.103361195014 109.62891186 74.34936064 H 11 10 9 1.097273787994 109.40332638 190.46813670 H 12 11 10 1.103273315721 108.57255131 303.08988875 H 12 11 10 1.099158893151 111.33815881 186.09760946 H 14 13 12 1.097204958923 112.88403521 195.56982934 H 14 13 12 1.101011446652 111.76737091 72.26323454 H 14 13 12 1.099073901466 108.16064442 313.98445780 H 15 13 12 1.099260722749 111.73622667 182.28919570 H 15 13 12 1.100898065621 111.89694812 303.96411748 H 15 13 12 1.098823985067 109.47735081 63.36929016 H 16 9 7 1.213345231979 67.29217752 97.29697353 H 17 16 9 1.101140502390 107.19391706 113.47473769 H 17 16 9 1.095126850416 108.03488873 226.83489496 H 18 17 16 1.100587195915 110.71482113 276.13293482 H 18 17 16 1.098657648582 109.16622600 159.63405400 H 19 18 17 1.107099376721 107.86410006 54.18998480 H 20 19 18 1.103331253051 109.54615021 57.31692862 H 20 19 18 1.102238601166 108.26990878 302.40879403 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515696399026 0.00000000 0.00000000 C 2 1 0 2.870813679619 125.98145327 0.00000000 C 3 2 1 2.908642082326 107.89274022 275.71514058 C 3 2 1 2.907837729446 111.04839440 37.15735915 C 5 3 2 2.890702284379 113.62988761 171.31668221 C 6 5 3 2.913617515478 112.19409291 303.13075374 C 7 6 5 2.944688280352 109.79995567 291.88126037 C 7 6 5 2.856559778272 113.50902191 179.34099205 C 9 7 6 2.831007724126 118.57628759 30.50673376 C 10 9 7 2.873199928430 114.43366824 189.89792814 C 11 10 9 2.866488539219 109.36548065 312.65463256 C 12 11 10 2.907688723111 112.76130379 64.02594340 C 13 12 11 2.910278312882 107.25178938 201.92113742 C 13 12 11 2.901335602145 110.71725937 82.80644100 C 9 7 6 2.696060227734 121.22959825 211.97720446 C 16 9 7 2.892415106477 121.07541677 2.62947865 C 17 16 9 2.881206218915 115.37284831 350.93914128 C 18 17 16 2.874823191748 110.98287310 38.13438881 C 19 18 17 2.887278835296 112.17771456 172.32540928 H 1 2 3 2.065640696644 122.37152970 357.92805183 H 1 2 3 2.061735429788 120.94804854 177.86163767 H 2 1 3 2.072288607018 118.64490696 182.31462652 H 4 3 2 2.078264588691 110.44788793 303.59406310 H 4 3 2 2.080067355117 112.94588853 182.89683676 H 4 3 2 2.076651945870 109.89633149 62.16471705 H 5 3 2 2.078350766241 109.94438174 292.76395222 H 5 3 2 2.082170841519 108.91651888 48.59975692 H 6 5 3 2.077722794240 108.37838335 181.13232881 H 6 5 3 2.085076056416 109.81600141 64.60103930 H 8 7 6 2.076180289254 110.60167562 316.83335749 H 8 7 6 2.076910127345 112.91938462 195.26877117 H 8 7 6 2.073787354490 109.43972095 75.35701761 H 10 9 7 2.091035402524 105.16189850 67.73433326 H 10 9 7 2.075520996707 108.59202501 315.48388405 H 11 10 9 2.085050485372 109.62891186 74.34936064 H 11 10 9 2.073546953240 109.40332638 190.46813670 H 12 11 10 2.084884417576 108.57255131 303.08988875 H 12 11 10 2.077109285719 111.33815881 186.09760946 H 14 13 12 2.073416885144 112.88403521 195.56982934 H 14 13 12 2.080610104484 111.76737091 72.26323454 H 14 13 12 2.076948674712 108.16064442 313.98445780 H 15 13 12 2.077301715772 111.73622667 182.28919570 H 15 13 12 2.080395845388 111.89694812 303.96411748 H 15 13 12 2.076476401161 109.47735081 63.36929016 H 16 9 7 2.292890194339 67.29217752 97.29697353 H 17 16 9 2.080853984485 107.19391706 113.47473769 H 17 16 9 2.069489829191 108.03488873 226.83489496 H 18 17 16 2.079808386780 110.71482113 276.13293482 H 18 17 16 2.076162070758 109.16622600 159.63405400 H 19 18 17 2.092114625038 107.86410006 54.18998480 H 20 19 18 2.084993903262 109.54615021 57.31692862 H 20 19 18 2.082929090440 108.26990878 302.40879403 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19144 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43515 la=0 lb=0: 6649 shell pairs la=1 lb=0: 7313 shell pairs la=1 lb=1: 2043 shell pairs la=2 lb=0: 1947 shell pairs la=2 lb=1: 1048 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.059969844846 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.671e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554575 Total number of batches ... 8693 Average number of points per batch ... 63 Average number of grid points per atom ... 10464 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57818 Total number of batches ... 484 Average number of points per batch ... 119 Average number of grid points per atom ... 1091 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124930 Total number of batches ... 1004 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243090 Total number of batches ... 1926 Average number of points per batch ... 126 Average number of grid points per atom ... 4587 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.6 MB ************************************************************ * Program running with 16 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 -780.7714524962839278 0.00e+00 4.08e-05 1.67e-03 5.79e-03 0.700 5.5 2 -780.7715768139314605 -1.24e-04 3.66e-05 1.29e-03 4.81e-03 0.700 2.1 ***Turning on AO-DIIS*** 3 -780.7716811148147826 -1.04e-04 3.27e-05 1.25e-03 3.86e-03 0.700 2.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -780.7717633766656036 -8.23e-05 8.70e-05 3.42e-03 2.93e-03 2.0 *** Restarting incremental Fock matrix formation *** 5 -780.7719977163378644 -2.34e-04 1.31e-05 4.76e-04 1.46e-04 5.5 6 -780.7720003533163435 -2.64e-06 9.08e-06 4.21e-04 4.91e-05 3.2 7 -780.7720006056570128 -2.52e-07 2.90e-06 1.96e-04 3.91e-05 3.0 8 -780.7720007427828932 -1.37e-07 8.44e-07 3.18e-05 7.73e-06 2.6 9 -780.7720007452890059 -2.51e-09 3.31e-07 1.77e-05 2.16e-06 2.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.721 sec) Old exchange energy : -62.124123927 Eh New exchange energy : -62.124143119 Eh Exchange energy change after final integration : -0.000019192 Eh Total energy after final integration : -780.772019937 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77201993683082 Eh -21245.88678 eV Components: Nuclear Repulsion : 1735.05996984484636 Eh 47213.38206 eV Electronic Energy : -2515.83197059013537 Eh -68459.26832 eV One Electron Energy: -4479.15661050451308 Eh -121884.04784 eV Two Electron Energy: 1963.32463991437771 Eh 53424.77952 eV Virial components: Potential Energy : -1551.96981071396590 Eh -42231.24554 eV Kinetic Energy : 771.19779077713508 Eh 20985.35876 eV Virial Ratio : 2.01241475179804 DFT components: N(Alpha) : 75.999991703256 electrons N(Beta) : 75.999991703256 electrons N(Total) : 151.999983406511 electrons E(XC) : -58.013602166474 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.5061e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.7704e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.3121e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.9312e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.1602e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.3313e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 37 sec Finished LeanSCF after 39.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 103.4 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1590, 0.0021, -0.0544) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.772019936831 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.4 sec) XC gradient ... done ( 5.2 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000590593 -0.000692429 0.000961790 2 C : -0.000203744 0.000406224 -0.000252018 3 C : 0.000331458 -0.000671890 0.000488892 4 C : 0.000419117 0.000677675 0.000224739 5 C : -0.000619211 -0.000126617 -0.000560264 6 C : 0.000018405 0.000110640 0.000030864 7 C : 0.000026850 -0.000230275 0.000535710 8 C : -0.000279194 -0.000050755 -0.000019124 9 C : -0.001006198 -0.000528096 -0.000647566 10 C : -0.000066527 -0.000642829 0.000454144 11 C : -0.000060018 0.000063405 -0.000154544 12 C : 0.000027637 -0.000135833 -0.000072003 13 C : -0.000103333 -0.000016104 -0.000395450 14 C : -0.000012788 0.000148207 0.000099640 15 C : -0.000204524 0.000056684 -0.000248049 16 C : 0.001905395 0.000990394 0.002535681 17 C : -0.000481938 -0.000567190 0.000288352 18 C : -0.000353609 -0.000069934 -0.000368985 19 C : 0.000046252 0.000046589 0.000090970 20 C : 0.000052659 -0.000177150 0.000098935 21 H : 0.000020143 -0.000051451 -0.000020394 22 H : -0.000007792 0.000007181 -0.000007968 23 H : -0.000583675 0.000584150 -0.000882775 24 H : -0.000041571 -0.000020615 0.000010518 25 H : 0.000024159 0.000036849 0.000004885 26 H : 0.000018317 0.000013977 -0.000015472 27 H : -0.000040117 0.000021123 -0.000033371 28 H : 0.000014237 -0.000020828 -0.000004074 29 H : -0.000027043 -0.000001744 0.000035893 30 H : 0.000033264 -0.000037256 -0.000025530 31 H : 0.000186551 -0.000018056 -0.000054393 32 H : -0.000053111 0.000135463 0.000081680 33 H : 0.000014450 -0.000009209 0.000031682 34 H : 0.000105139 0.000024525 -0.000077994 35 H : 0.000041306 -0.000038200 -0.000007446 36 H : 0.000125506 0.000038087 0.000036930 37 H : -0.000012707 -0.000014986 0.000058247 38 H : -0.000026817 -0.000081207 -0.000067948 39 H : 0.000028408 -0.000012741 0.000051342 40 H : 0.000001875 0.000002632 -0.000012047 41 H : 0.000031724 0.000021744 0.000014060 42 H : -0.000025674 -0.000037423 -0.000035769 43 H : 0.000101014 -0.000024009 -0.000007962 44 H : -0.000018110 0.000054295 0.000014349 45 H : -0.000020534 -0.000037566 0.000044025 46 H : -0.000609077 0.000749175 -0.002207824 47 H : 0.000557334 0.000076543 0.000024740 48 H : 0.000107990 -0.000143159 -0.000020723 49 H : -0.000011120 0.000214744 0.000082272 50 H : 0.000045588 0.000020352 -0.000074498 51 H : -0.000011100 0.000016285 -0.000022267 52 H : 0.000009664 -0.000070522 -0.000017220 53 H : -0.000005504 0.000011129 0.000013337 Difference to translation invariance: : -0.0000000001 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0004339681 0.0001964760 0.0003375586 Norm of the Cartesian gradient ... 0.0052160330 RMS gradient ... 0.0004136583 MAX gradient ... 0.0025356810 ------- TIMINGS ------- Total SCF gradient time .... 23.433 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.149 sec ( 0.6%) RI-J Coulomb gradient .... 0.691 sec ( 2.9%) COSX gradient .... 17.416 sec ( 74.3%) XC gradient .... 5.175 sec ( 22.1%) Maximum memory used throughout the entire SCFGRAD-calculation: 108.7 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 53 Number of internal coordinates .... 304 Current Energy .... -780.772019937 Eh Current gradient norm .... 0.005216033 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002470984 -0.001800225 0.000599717 0.002173916 0.002736743 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00247098 and components: 1. -0.00025430 2. -0.00576094 3. 0.00087980 4. -0.00427784 5. -0.00115940 6. -0.00305747 7. 0.02129576 8. -0.04261723 9. -0.02351890 10. -0.00049110 11. 0.00202392 12. 0.00097447 13. -0.00448843 14. -0.00457727 15. 0.02844228 16. 0.02611390 17. 0.01841010 18. 0.00223997 19. 0.00056899 20. 0.00192186 21. 0.00110738 22. 0.00139771 23. -0.00167449 24. 0.00003097 25. 0.00058016 26. 0.00029448 27. 0.00022165 28. -0.00009951 29. -0.00011816 30. 0.00074006 31. 0.00028196 32. -0.00079849 33. -0.00121854 34. 0.00041147 35. 0.00077274 36. 0.00361260 37. 0.00515774 38. 0.00008975 39. -0.00015949 40. 0.00060552 41. -0.00000787 42. -0.00004276 43. 0.00068001 44. 0.00050688 45. 0.00107795 46. 0.00045601 47. 0.00015160 48. -0.13677612 49. 0.39365974 50. -0.00216991 51. -0.00086309 52. 0.00072037 53. 0.00005083 54. -0.00201275 55. 0.00040217 56. -0.00018425 57. -0.00038220 58. -0.00306386 59. 0.00345443 60. -0.01439394 61. 0.01428666 62. -0.00037565 63. 0.00260925 64. 0.00059247 65. 0.01200107 66. -0.00947785 67. 0.00110929 68. -0.00686542 69. 0.00390817 70. 0.00084901 71. -0.00293428 72. 0.00069576 73. -0.00193739 74. -0.00045755 75. -0.00601888 76. 0.00065315 77. -0.00236269 78. 0.00327874 79. 0.00203410 80. 0.00278091 81. 0.00108189 82. 0.00053484 83. 0.00291946 84. -0.00066008 85. -0.00407268 86. 0.00021728 87. 0.01284081 88. -0.00629996 89. 0.01313047 90. -0.04345401 91. 0.02054318 92. -0.00068638 93. 0.01079491 94. -0.01992303 95. 0.00500545 96. 0.01010753 97. -0.00242320 98. -0.00322877 99. 0.00821382 100. -0.13004886 101. -0.04469723 102. 0.10143008 103. 0.00844674 104. -0.01908997 105. 0.00711008 106. 0.01398800 107. -0.01550759 108. -0.00845703 109. 0.00248183 110. -0.00268397 111. -0.00648604 112. 0.00394984 113. 0.00166945 114. -0.00023894 115. 0.00013849 116. 0.00122920 117. -0.00255292 118. -0.00136971 119. 0.00450675 120. 0.00140974 121. 0.00267668 122. -0.00458225 123. -0.00242758 124. 0.00195882 125. -0.01027909 126. 0.01432552 127. -0.00501793 128. 0.00221471 129. -0.00318132 130. 0.00004618 131. 0.00520118 132. -0.00238004 133. -0.00132176 134. 0.00156844 135. 0.00087418 136. 0.00055145 137. 0.00632617 138. -0.00176983 139. -0.00115418 140. -0.00465231 141. 0.00340760 142. -0.00869791 143. -0.04890899 144. 0.21698714 145. -0.00892121 146. -0.02356445 147. 0.00050717 148. -0.00275346 149. -0.01054076 150. 0.01452571 151. -0.00350740 152. 0.00248204 153. 0.01065519 154. -0.00436815 155. 0.00295869 156. -0.00584350 157. -0.00330573 158. -0.00076648 159. 0.00200383 160. 0.00587585 161. 0.00588913 162. -0.00224917 163. -0.00576475 164. -0.00491197 165. -0.00154840 166. -0.00334024 167. -0.00036448 168. 0.00027213 169. -0.00236346 170. 0.00671340 171. -0.08693829 172. -0.00335718 173. -0.01762394 174. 0.00001108 175. -0.02099220 176. -0.24401004 177. -0.25897141 178. -0.23609116 179. -0.24202154 180. -0.26095992 181. 0.01064562 182. 0.01504146 183. 0.01145715 184. 0.02052519 185. 0.02410950 186. 0.00706131 187. -0.00465018 188. 0.00258583 189. -0.00808274 190. -0.00442589 191. 0.00236154 192. -0.00107101 193. -0.00025010 194. 0.00081551 195. 0.00346430 196. -0.00095647 197. 0.00452991 198. 0.00275793 199. 0.03480512 200. -0.00416513 201. -0.00746721 202. -0.00263795 203. 0.03810720 204. 0.03963438 205. 0.03014453 206. 0.02978369 207. 0.02998860 208. 0.04196390 209. 0.01816923 210. 0.04160306 211. 0.01105799 212. -0.00649594 213. -0.03563435 214. -0.06112971 215. -0.07868365 216. 0.03655335 217. 0.04288653 218. -0.13139774 219. -0.06084409 220. 0.04842962 221. -0.12585465 222. -0.05530100 223. 0.01012545 224. 0.00685650 225. 0.00442048 226. 0.01329575 227. 0.01002680 228. 0.00125018 229. 0.02171304 230. 0.01909276 231. 0.01700748 232. 0.01558836 233. 0.02029392 234. 0.01767364 235. 0.03971209 236. 0.03745703 237. 0.04305286 238. 0.04220540 239. 0.03995035 240. 0.04554617 241. -0.00065043 242. 0.00199182 243. 0.00251257 244. -0.00362871 245. -0.00098646 246. -0.00046570 247. 0.00472756 248. 0.01734991 249. 0.01966080 250. 0.01116405 251. 0.02378640 252. 0.02609729 253. 0.02846866 254. 0.02329518 255. -0.16169021 256. -0.16686369 257. -0.17519249 258. -0.12977659 259. 0.01710077 260. -0.05543512 261. 0.01496638 262. 0.07016806 263. 0.21704542 264. 0.14450953 265. -0.20906992 266. -0.14484495 267. 0.04622559 268. -0.20458448 269. -0.14035951 270. 0.05071104 271. -0.01887445 272. -0.02639806 273. -0.02774611 274. -0.01952517 275. -0.02704879 276. -0.02839683 277. 0.01690052 278. 0.02686667 279. 0.02468859 280. 0.00753202 281. 0.01749817 282. 0.01532009 283. -0.02702995 284. 0.02213922 285. 0.01826857 286. -0.01718959 287. 0.03197958 288. 0.02810893 289. -0.01599374 290. -0.02360119 291. -0.01785134 292. 0.00391652 293. 0.00703662 294. -0.00801347 295. 0.00059320 296. 0.00371330 297. -0.01978363 298. -0.01133679 299. -0.01792603 300. -0.02553349 301. 0.01277614 302. -0.02286105 303. 0.04608576 304. 0.09187577 Lambda that maximizes along the TS mode: 0.00037920 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00023610 step = -0.05156412 In cycle 2: lambdaN = 0.00027206 step = -0.00050816 In cycle 3: lambdaN = 0.00020338 step = 0.00006868 In cycle 4: lambdaN = 0.00019182 step = 0.00001156 In cycle 5: lambdaN = 0.00019160 step = 0.00000022 In cycle 6: lambdaN = 0.00019160 step = 0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0517 fct2 99990.0518 fct3 0.0000 lambda1 -0.0518 lambda2 -99990.0518 Using lambda anyway Hessian diagonal increased by 0.0020 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00047076 and components: 1. -0.00025430 2. -0.00576094 3. 0.00087980 4. -0.00427784 5. -0.00115940 6. -0.00305747 7. 0.02129576 8. -0.04261723 9. -0.02351890 10. -0.00049110 11. 0.00202392 12. 0.00097447 13. -0.00448843 14. -0.00457727 15. 0.02844228 16. 0.02611390 17. 0.01841010 18. 0.00223997 19. 0.00056899 20. 0.00192186 21. 0.00110738 22. 0.00139771 23. -0.00167449 24. 0.00003097 25. 0.00058016 26. 0.00029448 27. 0.00022165 28. -0.00009951 29. -0.00011816 30. 0.00074006 31. 0.00028196 32. -0.00079849 33. -0.00121854 34. 0.00041147 35. 0.00077274 36. 0.00361260 37. 0.00515774 38. 0.00008975 39. -0.00015949 40. 0.00060552 41. -0.00000787 42. -0.00004276 43. 0.00068001 44. 0.00050688 45. 0.00107795 46. 0.00045601 47. 0.00015160 48. -0.13677612 49. 0.39365974 50. -0.00216991 51. -0.00086309 52. 0.00072037 53. 0.00005083 54. -0.00201275 55. 0.00040217 56. -0.00018425 57. -0.00038220 58. -0.00306386 59. 0.00345443 60. -0.01439394 61. 0.01428666 62. -0.00037565 63. 0.00260925 64. 0.00059247 65. 0.01200107 66. -0.00947785 67. 0.00110929 68. -0.00686542 69. 0.00390817 70. 0.00084901 71. -0.00293428 72. 0.00069576 73. -0.00193739 74. -0.00045755 75. -0.00601888 76. 0.00065315 77. -0.00236269 78. 0.00327874 79. 0.00203410 80. 0.00278091 81. 0.00108189 82. 0.00053484 83. 0.00291946 84. -0.00066008 85. -0.00407268 86. 0.00021728 87. 0.01284081 88. -0.00629996 89. 0.01313047 90. -0.04345401 91. 0.02054318 92. -0.00068638 93. 0.01079491 94. -0.01992303 95. 0.00500545 96. 0.01010753 97. -0.00242320 98. -0.00322877 99. 0.00821382 100. -0.13004886 101. -0.04469723 102. 0.10143008 103. 0.00844674 104. -0.01908997 105. 0.00711008 106. 0.01398800 107. -0.01550759 108. -0.00845703 109. 0.00248183 110. -0.00268397 111. -0.00648604 112. 0.00394984 113. 0.00166945 114. -0.00023894 115. 0.00013849 116. 0.00122920 117. -0.00255292 118. -0.00136971 119. 0.00450675 120. 0.00140974 121. 0.00267668 122. -0.00458225 123. -0.00242758 124. 0.00195882 125. -0.01027909 126. 0.01432552 127. -0.00501793 128. 0.00221471 129. -0.00318132 130. 0.00004618 131. 0.00520118 132. -0.00238004 133. -0.00132176 134. 0.00156844 135. 0.00087418 136. 0.00055145 137. 0.00632617 138. -0.00176983 139. -0.00115418 140. -0.00465231 141. 0.00340760 142. -0.00869791 143. -0.04890899 144. 0.21698714 145. -0.00892121 146. -0.02356445 147. 0.00050717 148. -0.00275346 149. -0.01054076 150. 0.01452571 151. -0.00350740 152. 0.00248204 153. 0.01065519 154. -0.00436815 155. 0.00295869 156. -0.00584350 157. -0.00330573 158. -0.00076648 159. 0.00200383 160. 0.00587585 161. 0.00588913 162. -0.00224917 163. -0.00576475 164. -0.00491197 165. -0.00154840 166. -0.00334024 167. -0.00036448 168. 0.00027213 169. -0.00236346 170. 0.00671340 171. -0.08693829 172. -0.00335718 173. -0.01762394 174. 0.00001108 175. -0.02099220 176. -0.24401004 177. -0.25897141 178. -0.23609116 179. -0.24202154 180. -0.26095992 181. 0.01064562 182. 0.01504146 183. 0.01145715 184. 0.02052519 185. 0.02410950 186. 0.00706131 187. -0.00465018 188. 0.00258583 189. -0.00808274 190. -0.00442589 191. 0.00236154 192. -0.00107101 193. -0.00025010 194. 0.00081551 195. 0.00346430 196. -0.00095647 197. 0.00452991 198. 0.00275793 199. 0.03480512 200. -0.00416513 201. -0.00746721 202. -0.00263795 203. 0.03810720 204. 0.03963438 205. 0.03014453 206. 0.02978369 207. 0.02998860 208. 0.04196390 209. 0.01816923 210. 0.04160306 211. 0.01105799 212. -0.00649594 213. -0.03563435 214. -0.06112971 215. -0.07868365 216. 0.03655335 217. 0.04288653 218. -0.13139774 219. -0.06084409 220. 0.04842962 221. -0.12585465 222. -0.05530100 223. 0.01012545 224. 0.00685650 225. 0.00442048 226. 0.01329575 227. 0.01002680 228. 0.00125018 229. 0.02171304 230. 0.01909276 231. 0.01700748 232. 0.01558836 233. 0.02029392 234. 0.01767364 235. 0.03971209 236. 0.03745703 237. 0.04305286 238. 0.04220540 239. 0.03995035 240. 0.04554617 241. -0.00065043 242. 0.00199182 243. 0.00251257 244. -0.00362871 245. -0.00098646 246. -0.00046570 247. 0.00472756 248. 0.01734991 249. 0.01966080 250. 0.01116405 251. 0.02378640 252. 0.02609729 253. 0.02846866 254. 0.02329518 255. -0.16169021 256. -0.16686369 257. -0.17519249 258. -0.12977659 259. 0.01710077 260. -0.05543512 261. 0.01496638 262. 0.07016806 263. 0.21704542 264. 0.14450953 265. -0.20906992 266. -0.14484495 267. 0.04622559 268. -0.20458448 269. -0.14035951 270. 0.05071104 271. -0.01887445 272. -0.02639806 273. -0.02774611 274. -0.01952517 275. -0.02704879 276. -0.02839683 277. 0.01690052 278. 0.02686667 279. 0.02468859 280. 0.00753202 281. 0.01749817 282. 0.01532009 283. -0.02702995 284. 0.02213922 285. 0.01826857 286. -0.01718959 287. 0.03197958 288. 0.02810893 289. -0.01599374 290. -0.02360119 291. -0.01785134 292. 0.00391652 293. 0.00703662 294. -0.00801347 295. 0.00059320 296. 0.00371330 297. -0.01978363 298. -0.01133679 299. -0.01792603 300. -0.02553349 301. 0.01277614 302. -0.02286105 303. 0.04608576 304. 0.09187577 Lambda that maximizes along the TS mode: 0.00083055 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00020128 step = 0.00020128 In cycle 2: lambdaN = -0.00059033 step = 0.00038904 In cycle 3: lambdaN = -0.00122534 step = 0.00063501 In cycle 4: lambdaN = -0.00182348 step = 0.00059815 In cycle 5: lambdaN = -0.00199638 step = 0.00017290 In cycle 6: lambdaN = -0.00200356 step = 0.00000718 In cycle 7: lambdaN = -0.00200357 step = 0.00000001 In cycle 8: lambdaN = -0.00200357 step = 0.00000000 Lambda that minimizes along all other modes: -0.00200357 Calculated stepsize too large ( 1.1338 > 0.1000). Scaled with 0.0882. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0057353933 Transforming coordinates: Iter 0: RMS(Cart)= 0.0189277694 RMS(Int)= 0.0056943726 done Storing new coordinates .... done The predicted energy change is .... 0.063743387 Previously predicted energy change .... 0.018861233 Actually observed energy change .... -0.000171808 Ratio of predicted to observed change .... 0.009109059 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001718081 0.0000050000 NO RMS gradient 0.0001990080 0.0001000000 NO MAX gradient 0.0014500629 0.0003000000 NO RMS step 0.0057353933 0.0020000000 NO MAX step 0.0264607003 0.0040000000 NO ........................................................ Max(Bonds) 0.0140 Max(Angles) 1.46 Max(Dihed) 1.52 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3312 0.000021 0.0000 1.3313 2. B(C 2,C 1) 1.5192 -0.000076 -0.0002 1.5190 3. B(C 3,C 2) 1.5392 0.000025 0.0000 1.5392 4. B(C 4,C 2) 1.5388 0.000004 -0.0001 1.5387 5. B(C 5,C 4) 1.5297 0.000010 0.0000 1.5297 6. B(C 6,C 5) 1.5418 0.000036 0.0002 1.5420 7. B(C 7,C 6) 1.5583 0.000004 -0.0014 1.5568 8. B(C 8,C 6) 1.5116 -0.000260 0.0027 1.5144 9. B(C 9,C 8) 1.4981 -0.000376 0.0015 1.4996 10. B(C 10,C 9) 1.5204 -0.000072 0.0000 1.5205 11. B(C 11,C 10) 1.5169 0.000034 -0.0001 1.5168 12. B(C 12,C 11) 1.5387 -0.000255 -0.0000 1.5386 13. B(C 13,C 12) 1.5401 -0.000071 0.0003 1.5403 14. B(C 14,C 12) 1.5353 -0.000139 0.0004 1.5357 15. B(C 15,C 8) 1.4267 -0.000811 -0.0016 1.4251 16. B(C 15,C 12) 1.5523 0.000037 -0.0015 1.5508 17. B(C 16,C 15) 1.5306 0.000433 -0.0013 1.5293 18. B(C 17,C 16) 1.5247 -0.000203 -0.0000 1.5246 19. B(C 18,C 17) 1.5213 0.000014 -0.0001 1.5212 20. B(C 18,C 6) 1.5496 -0.000070 -0.0001 1.5495 21. B(C 19,C 18) 1.5279 -0.000018 -0.0000 1.5278 22. B(C 19,C 2) 1.5400 0.000008 0.0001 1.5401 23. B(H 20,C 0) 1.0931 -0.000053 -0.0000 1.0931 24. B(H 21,C 0) 1.0910 -0.000004 -0.0000 1.0910 25. B(H 22,C 1) 1.0966 -0.000000 0.0000 1.0966 26. B(H 23,C 3) 1.0998 0.000012 0.0000 1.0998 27. B(H 24,C 3) 1.1007 -0.000012 -0.0000 1.1007 28. B(H 25,C 3) 1.0989 0.000012 -0.0000 1.0989 29. B(H 26,C 4) 1.0998 -0.000035 0.0000 1.0998 30. B(H 27,C 4) 1.1018 -0.000006 -0.0000 1.1018 31. B(H 28,C 5) 1.0995 0.000000 -0.0000 1.0995 32. B(H 29,C 5) 1.1034 -0.000011 0.0001 1.1034 33. B(H 30,C 7) 1.0987 -0.000005 0.0001 1.0988 34. B(H 31,C 7) 1.0991 -0.000019 -0.0000 1.0990 35. B(H 32,C 7) 1.0974 -0.000008 -0.0000 1.0974 36. B(H 33,C 9) 1.1065 0.000071 -0.0002 1.1063 37. B(H 34,C 9) 1.0983 0.000024 -0.0003 1.0980 38. B(H 35,C 10) 1.1034 0.000028 -0.0000 1.1033 39. B(H 36,C 10) 1.0973 0.000003 0.0000 1.0973 40. B(H 37,C 11) 1.1033 0.000016 -0.0000 1.1032 41. B(H 38,C 11) 1.0992 -0.000001 0.0000 1.0992 42. B(H 39,C 13) 1.0972 -0.000004 0.0000 1.0972 43. B(H 40,C 13) 1.1010 0.000011 -0.0001 1.1010 44. B(H 41,C 13) 1.0991 0.000002 -0.0000 1.0990 45. B(H 42,C 14) 1.0993 0.000037 -0.0001 1.0992 46. B(H 43,C 14) 1.1009 0.000013 -0.0000 1.1009 47. B(H 44,C 14) 1.0988 0.000021 -0.0000 1.0988 48. B(H 45,C 15) 1.2133 -0.001450 0.0095 1.2229 49. B(H 45,C 8) 1.4735 -0.001228 -0.0140 1.4595 0.39 50. B(H 46,C 16) 1.1011 -0.000051 0.0001 1.1013 51. B(H 47,C 16) 1.0951 -0.000042 0.0001 1.0952 52. B(H 48,C 17) 1.1006 -0.000003 -0.0001 1.1005 53. B(H 49,C 17) 1.0987 -0.000006 -0.0000 1.0987 54. B(H 50,C 18) 1.1071 -0.000028 0.0001 1.1072 55. B(H 51,C 19) 1.1033 0.000001 -0.0000 1.1033 56. B(H 52,C 19) 1.1022 -0.000012 0.0000 1.1022 57. A(H 20,C 0,H 21) 116.68 -0.000013 0.00 116.68 58. A(C 1,C 0,H 21) 120.95 -0.000013 -0.01 120.94 59. A(C 1,C 0,H 20) 122.37 0.000026 0.00 122.37 60. A(C 2,C 1,H 22) 115.34 -0.000165 -0.03 115.30 61. A(C 0,C 1,C 2) 125.98 0.000193 0.03 126.01 62. A(C 0,C 1,H 22) 118.64 -0.000025 0.00 118.65 63. A(C 4,C 2,C 19) 108.43 -0.000123 0.02 108.45 64. A(C 3,C 2,C 4) 110.67 -0.000065 -0.01 110.66 65. A(C 1,C 2,C 4) 111.05 0.000181 0.03 111.07 66. A(C 1,C 2,C 3) 107.89 -0.000111 -0.02 107.88 67. A(C 3,C 2,C 19) 110.80 0.000201 -0.01 110.79 68. A(C 1,C 2,C 19) 107.97 -0.000079 -0.01 107.96 69. A(H 24,C 3,H 25) 108.05 0.000023 -0.00 108.04 70. A(H 23,C 3,H 25) 107.61 -0.000002 0.00 107.61 71. A(H 23,C 3,H 24) 107.72 -0.000006 0.00 107.72 72. A(C 2,C 3,H 23) 110.45 0.000005 0.01 110.46 73. A(C 2,C 3,H 25) 109.90 -0.000029 0.00 109.90 74. A(C 2,C 3,H 24) 112.95 0.000010 -0.01 112.94 75. A(C 5,C 4,H 26) 108.21 -0.000028 0.00 108.22 76. A(C 2,C 4,H 27) 108.92 -0.000024 0.00 108.92 77. A(C 2,C 4,C 5) 113.63 0.000082 0.02 113.65 78. A(C 2,C 4,H 26) 109.94 -0.000031 -0.01 109.93 79. A(C 5,C 4,H 27) 109.78 0.000020 -0.01 109.78 80. A(H 26,C 4,H 27) 106.08 -0.000026 -0.00 106.08 81. A(C 6,C 5,H 28) 110.27 -0.000031 -0.01 110.27 82. A(C 4,C 5,C 6) 112.19 -0.000038 0.02 112.21 83. A(C 4,C 5,H 28) 108.38 0.000041 -0.03 108.35 84. A(C 4,C 5,H 29) 109.82 -0.000006 0.01 109.82 85. A(C 6,C 5,H 29) 109.07 0.000010 0.02 109.09 86. A(H 28,C 5,H 29) 106.97 0.000026 -0.01 106.97 87. A(C 5,C 6,C 18) 108.90 -0.000030 -0.10 108.80 88. A(C 7,C 6,C 18) 112.17 0.000011 0.04 112.21 89. A(C 8,C 6,C 18) 111.07 0.000075 -0.10 110.97 90. A(C 7,C 6,C 8) 101.28 -0.000155 0.33 101.61 91. A(C 5,C 6,C 8) 113.51 0.000096 -0.16 113.35 92. A(C 5,C 6,C 7) 109.80 -0.000000 0.01 109.81 93. A(H 30,C 7,H 32) 107.72 -0.000002 -0.07 107.65 94. A(C 6,C 7,H 32) 109.44 -0.000057 0.13 109.57 95. A(H 30,C 7,H 31) 108.32 0.000001 -0.03 108.28 96. A(C 6,C 7,H 31) 112.92 0.000002 -0.07 112.85 97. A(C 6,C 7,H 30) 110.60 0.000030 0.02 110.62 98. A(H 31,C 7,H 32) 107.67 0.000027 0.03 107.70 99. A(C 6,C 8,C 15) 121.23 0.000059 -0.06 121.17 100. A(C 15,C 8,H 45) 49.43 -0.000235 0.91 50.34 101. A(C 9,C 8,H 45) 103.10 -0.000041 0.34 103.43 102. A(C 6,C 8,H 45) 114.82 0.000044 -0.68 114.13 103. A(C 6,C 8,C 9) 118.58 0.000008 -0.06 118.52 104. A(C 9,C 8,C 15) 120.18 -0.000073 0.14 120.31 105. A(C 8,C 9,C 10) 114.43 0.000123 -0.05 114.39 106. A(C 10,C 9,H 34) 111.73 0.000029 -0.10 111.64 107. A(H 33,C 9,H 34) 105.25 -0.000013 0.11 105.36 108. A(C 8,C 9,H 34) 108.59 -0.000056 0.06 108.66 109. A(C 10,C 9,H 33) 111.08 0.000014 -0.02 111.06 110. A(C 8,C 9,H 33) 105.16 -0.000116 0.01 105.17 111. A(C 9,C 10,C 11) 109.37 -0.000088 0.05 109.41 112. A(C 11,C 10,H 36) 111.34 0.000045 -0.03 111.30 113. A(H 35,C 10,H 36) 106.23 -0.000041 -0.01 106.22 114. A(C 9,C 10,H 36) 109.40 0.000055 -0.00 109.40 115. A(C 11,C 10,H 35) 110.82 0.000093 -0.00 110.82 116. A(C 9,C 10,H 35) 109.63 -0.000064 -0.00 109.63 117. A(C 10,C 11,C 12) 112.76 -0.000131 0.02 112.78 118. A(H 37,C 11,H 38) 106.55 0.000020 0.01 106.56 119. A(C 12,C 11,H 38) 108.38 0.000021 -0.03 108.34 120. A(C 10,C 11,H 38) 111.34 0.000030 -0.01 111.32 121. A(C 12,C 11,H 37) 109.03 -0.000025 -0.02 109.02 122. A(C 10,C 11,H 37) 108.57 0.000092 0.03 108.61 123. A(C 11,C 12,C 14) 110.72 0.000041 0.01 110.73 124. A(C 11,C 12,C 13) 107.25 -0.000011 -0.01 107.25 125. A(C 14,C 12,C 15) 109.52 0.000047 0.07 109.59 126. A(C 13,C 12,C 15) 108.73 0.000027 -0.08 108.65 127. A(C 11,C 12,C 15) 111.30 -0.000066 0.03 111.33 128. A(C 13,C 12,C 14) 109.25 -0.000039 -0.02 109.23 129. A(H 39,C 13,H 41) 107.18 -0.000048 0.03 107.20 130. A(H 40,C 13,H 41) 107.61 0.000005 -0.00 107.61 131. A(C 12,C 13,H 41) 108.16 0.000085 -0.04 108.12 132. A(H 39,C 13,H 40) 109.00 0.000018 0.02 109.02 133. A(C 12,C 13,H 40) 111.77 -0.000072 0.01 111.78 134. A(C 12,C 13,H 39) 112.88 0.000013 -0.02 112.87 135. A(H 43,C 14,H 44) 107.77 -0.000004 -0.01 107.76 136. A(H 42,C 14,H 44) 107.46 -0.000018 -0.01 107.45 137. A(C 12,C 14,H 44) 109.48 0.000105 -0.05 109.42 138. A(H 42,C 14,H 43) 108.33 0.000028 0.01 108.34 139. A(C 12,C 14,H 43) 111.90 -0.000028 0.02 111.92 140. A(C 12,C 14,H 42) 111.74 -0.000082 0.04 111.78 141. A(C 16,C 15,H 45) 105.28 0.000060 -0.01 105.27 142. A(C 12,C 15,C 16) 115.99 -0.000279 0.07 116.06 143. A(C 12,C 15,H 45) 108.13 0.000191 0.26 108.38 144. A(C 8,C 15,H 45) 67.29 -0.000023 -1.46 65.83 145. A(C 8,C 15,C 16) 121.08 0.000088 0.06 121.13 146. A(C 8,C 15,C 12) 121.82 0.000162 0.15 121.97 147. A(H 46,C 16,H 47) 105.58 0.000098 -0.02 105.56 148. A(C 15,C 16,C 17) 115.37 -0.000116 0.05 115.42 149. A(C 17,C 16,H 47) 110.43 -0.000120 0.06 110.49 150. A(C 15,C 16,H 47) 108.03 0.000107 -0.12 107.92 151. A(C 17,C 16,H 46) 109.73 -0.000123 0.05 109.77 152. A(C 15,C 16,H 46) 107.19 0.000183 -0.03 107.17 153. A(C 16,C 17,C 18) 110.98 -0.000144 -0.04 110.95 154. A(C 18,C 17,H 49) 110.07 0.000005 0.03 110.10 155. A(C 16,C 17,H 49) 109.17 0.000053 -0.02 109.14 156. A(C 18,C 17,H 48) 109.64 0.000069 0.02 109.66 157. A(H 48,C 17,H 49) 106.15 -0.000011 0.02 106.16 158. A(C 16,C 17,H 48) 110.71 0.000033 -0.00 110.71 159. A(C 6,C 18,C 17) 110.76 -0.000001 -0.01 110.75 160. A(C 19,C 18,H 50) 107.45 0.000013 -0.03 107.42 161. A(C 17,C 18,H 50) 107.86 0.000007 -0.02 107.84 162. A(C 6,C 18,H 50) 106.12 -0.000032 0.02 106.14 163. A(C 17,C 18,C 19) 112.18 -0.000053 0.02 112.20 164. A(C 6,C 18,C 19) 112.13 0.000065 0.02 112.16 165. A(H 51,C 19,H 52) 105.78 -0.000003 0.01 105.80 166. A(C 18,C 19,H 52) 108.27 -0.000034 0.02 108.29 167. A(C 2,C 19,H 52) 109.23 -0.000023 -0.00 109.23 168. A(C 18,C 19,H 51) 109.55 0.000012 -0.00 109.54 169. A(C 2,C 19,H 51) 109.19 0.000003 0.01 109.20 170. A(C 2,C 19,C 18) 114.46 0.000042 -0.04 114.42 171. A(C 8,H 45,C 15) 63.28 0.000259 0.55 63.83 172. D(H 22,C 1,C 0,H 20) -179.76 -0.000034 -0.01 -179.77 173. D(C 2,C 1,C 0,H 21) 177.86 0.000063 -0.01 177.85 174. D(H 22,C 1,C 0,H 21) 0.18 -0.000043 0.00 0.18 175. D(C 2,C 1,C 0,H 20) -2.07 0.000072 -0.02 -2.10 176. D(C 3,C 2,C 1,C 0) -84.28 0.001007 -0.68 -84.97 177. D(C 4,C 2,C 1,H 22) -145.09 0.001071 -0.70 -145.79 0.26 178. D(C 19,C 2,C 1,C 0) 155.91 0.000873 -0.66 155.25 179. D(C 4,C 2,C 1,C 0) 37.16 0.000965 -0.69 36.47 180. D(C 3,C 2,C 1,H 22) 93.47 0.001112 -0.69 92.77 0.26 181. D(H 24,C 3,C 2,C 19) -59.10 -0.000027 -0.02 -59.12 182. D(H 24,C 3,C 2,C 4) 61.22 -0.000091 -0.01 61.20 183. D(H 23,C 3,C 2,C 4) -178.08 -0.000089 -0.01 -178.10 184. D(H 23,C 3,C 2,C 1) -56.41 0.000023 0.00 -56.40 185. D(H 24,C 3,C 2,C 1) -177.10 0.000021 0.00 -177.10 186. D(H 23,C 3,C 2,C 19) 61.60 -0.000025 -0.02 61.58 187. D(H 26,C 4,C 2,C 19) 174.29 0.000053 -0.08 174.21 188. D(C 5,C 4,C 2,C 1) 171.32 -0.000010 -0.07 171.25 189. D(H 26,C 4,C 2,C 3) 52.57 -0.000076 -0.07 52.50 190. D(H 26,C 4,C 2,C 1) -67.24 -0.000013 -0.06 -67.30 191. D(C 5,C 4,C 2,C 19) 52.84 0.000055 -0.08 52.76 192. D(C 5,C 4,C 2,C 3) -68.88 -0.000074 -0.07 -68.96 193. D(H 28,C 5,C 4,H 27) -56.63 0.000004 0.04 -56.59 194. D(H 28,C 5,C 4,H 26) 58.72 -0.000031 0.03 58.76 195. D(C 6,C 5,C 4,H 27) 65.37 -0.000031 0.02 65.39 196. D(H 28,C 5,C 4,C 2) -178.87 -0.000037 0.03 -178.84 197. D(C 6,C 5,C 4,H 26) -179.28 -0.000067 0.01 -179.26 198. D(C 6,C 5,C 4,C 2) -56.87 -0.000072 0.01 -56.86 199. D(C 8,C 6,C 5,C 4) 179.34 0.000086 -0.24 179.10 200. D(C 7,C 6,C 5,H 29) 169.98 -0.000026 0.04 170.02 201. D(C 7,C 6,C 5,C 4) -68.12 -0.000050 0.07 -68.04 202. D(C 7,C 6,C 5,H 28) 52.79 -0.000045 0.04 52.83 203. D(C 8,C 6,C 5,H 29) 57.44 0.000111 -0.28 57.17 204. D(C 8,C 6,C 5,H 28) -59.75 0.000091 -0.28 -60.03 205. D(H 31,C 7,C 6,C 8) -44.46 0.000108 -0.33 -44.79 206. D(H 31,C 7,C 6,C 5) -164.73 0.000081 -0.33 -165.06 207. D(H 30,C 7,C 6,C 18) -164.39 0.000137 -0.32 -164.71 208. D(H 30,C 7,C 6,C 8) 77.11 0.000133 -0.41 76.69 209. D(H 31,C 7,C 6,C 18) 74.04 0.000113 -0.24 73.80 210. D(H 30,C 7,C 6,C 5) -43.17 0.000106 -0.41 -43.57 211. D(C 15,C 8,C 6,C 7) 94.37 0.000182 -0.17 94.20 212. D(C 15,C 8,C 6,C 5) -148.02 0.000132 -0.03 -148.05 213. D(C 9,C 8,C 6,C 18) 153.61 -0.000040 0.22 153.83 214. D(C 9,C 8,C 6,C 7) -87.10 -0.000080 0.41 -86.69 215. D(C 9,C 8,C 6,C 5) 30.51 -0.000129 0.55 31.05 216. D(C 15,C 8,C 6,C 18) -24.92 0.000221 -0.35 -25.28 217. D(H 33,C 9,C 8,H 45) -164.14 0.000049 -0.28 -164.42 218. D(H 33,C 9,C 8,C 15) -113.72 -0.000237 0.96 -112.76 219. D(H 33,C 9,C 8,C 6) 67.73 0.000020 0.39 68.12 220. D(C 10,C 9,C 8,H 45) -41.98 0.000058 -0.32 -42.30 221. D(C 10,C 9,C 8,C 15) 8.44 -0.000227 0.91 9.36 222. D(C 10,C 9,C 8,C 6) -170.10 0.000030 0.34 -169.76 223. D(H 35,C 10,C 9,H 33) -166.77 0.000021 -0.06 -166.83 224. D(H 35,C 10,C 9,C 8) 74.35 0.000077 -0.03 74.32 225. D(C 11,C 10,C 9,H 34) -171.27 0.000015 -0.03 -171.30 226. D(C 11,C 10,C 9,H 33) 71.53 0.000003 -0.09 71.45 227. D(C 11,C 10,C 9,C 8) -47.35 0.000059 -0.06 -47.40 228. D(H 35,C 10,C 9,H 34) -49.57 0.000033 -0.00 -49.58 229. D(H 37,C 11,C 10,H 35) -177.88 0.000086 -0.16 -178.05 230. D(H 37,C 11,C 10,C 9) -56.91 0.000008 -0.14 -57.05 231. D(H 37,C 11,C 10,H 36) 64.11 0.000048 -0.13 63.98 232. D(C 12,C 11,C 10,H 36) -174.95 -0.000005 -0.11 -175.07 233. D(C 12,C 11,C 10,H 35) -56.95 0.000033 -0.15 -57.09 234. D(C 12,C 11,C 10,C 9) 64.03 -0.000044 -0.12 63.90 235. D(C 14,C 12,C 11,H 38) -40.92 0.000079 -0.34 -41.26 236. D(C 14,C 12,C 11,H 37) -156.52 0.000058 -0.32 -156.84 237. D(C 14,C 12,C 11,C 10) 82.81 0.000044 -0.37 82.44 238. D(C 13,C 12,C 11,H 38) 78.20 0.000048 -0.36 77.83 239. D(C 13,C 12,C 11,H 37) -37.41 0.000027 -0.35 -37.75 240. D(C 13,C 12,C 11,C 10) -158.08 0.000014 -0.39 -158.47 241. D(H 40,C 13,C 12,C 15) -48.20 0.000038 -0.03 -48.23 242. D(H 40,C 13,C 12,C 14) -167.68 -0.000012 -0.05 -167.73 243. D(H 40,C 13,C 12,C 11) 72.26 -0.000032 -0.04 72.22 244. D(H 39,C 13,C 12,C 15) 75.10 0.000016 -0.01 75.10 245. D(H 39,C 13,C 12,C 14) -44.38 -0.000033 -0.03 -44.40 246. D(H 39,C 13,C 12,C 11) -164.43 -0.000054 -0.02 -164.45 247. D(H 43,C 14,C 12,C 15) 67.07 0.000005 -0.07 67.00 248. D(H 43,C 14,C 12,C 13) -173.94 0.000042 -0.15 -174.08 249. D(H 43,C 14,C 12,C 11) -56.04 0.000029 -0.16 -56.20 250. D(H 42,C 14,C 12,C 15) -54.60 0.000047 -0.13 -54.73 251. D(H 42,C 14,C 12,C 13) 64.39 0.000084 -0.20 64.18 252. D(H 42,C 14,C 12,C 11) -177.71 0.000071 -0.22 -177.93 253. D(C 16,C 15,C 12,C 14) 68.35 -0.000059 -0.11 68.25 254. D(C 16,C 15,C 12,C 13) -50.96 -0.000055 -0.07 -51.03 255. D(C 8,C 15,C 12,C 14) -123.60 -0.000203 1.25 -122.36 256. D(C 8,C 15,C 12,C 13) 117.08 -0.000200 1.28 118.37 257. D(C 8,C 15,C 12,C 11) -0.85 -0.000163 1.33 0.48 258. D(C 16,C 15,C 8,H 45) -94.67 -0.000028 0.86 -93.80 259. D(C 16,C 15,C 8,C 9) -175.88 0.000134 -0.19 -176.06 260. D(C 16,C 15,C 8,C 6) 2.63 -0.000131 0.40 3.03 261. D(C 16,C 15,C 12,C 11) -168.89 -0.000019 -0.03 -168.92 262. D(C 12,C 15,C 8,H 45) 97.89 0.000166 -0.56 97.33 263. D(C 12,C 15,C 8,C 9) 16.68 0.000328 -1.52 15.17 264. D(C 12,C 15,C 8,C 6) -164.81 0.000063 -1.03 -165.84 265. D(H 46,C 16,C 15,H 45) 41.09 -0.000233 1.52 42.60 266. D(H 46,C 16,C 15,C 12) -78.39 -0.000352 1.21 -77.18 267. D(H 46,C 16,C 15,C 8) 113.47 -0.000219 -0.15 113.33 268. D(C 17,C 16,C 15,H 45) -81.45 -0.000135 1.50 -79.95 269. D(C 17,C 16,C 15,C 12) 159.08 -0.000254 1.14 160.22 270. D(C 17,C 16,C 15,C 8) -9.06 -0.000121 -0.22 -9.28 271. D(H 48,C 17,C 16,H 47) 38.97 0.000123 -0.04 38.93 272. D(H 48,C 17,C 16,H 46) 154.96 0.000100 -0.01 154.95 273. D(H 48,C 17,C 16,C 15) -83.87 0.000163 0.03 -83.84 274. D(C 18,C 17,C 16,H 47) 160.97 0.000136 -0.04 160.93 275. D(C 18,C 17,C 16,H 46) -83.04 0.000113 -0.01 -83.05 276. D(C 18,C 17,C 16,C 15) 38.13 0.000176 0.03 38.16 277. D(C 19,C 18,C 17,H 49) 51.36 -0.000087 -0.02 51.34 278. D(C 19,C 18,C 17,H 48) -65.05 -0.000117 -0.07 -65.12 279. D(C 19,C 18,C 17,C 16) 172.33 -0.000110 -0.05 172.27 280. D(C 6,C 18,C 17,H 49) 177.49 -0.000041 0.02 177.51 281. D(C 6,C 18,C 17,H 48) 61.08 -0.000072 -0.03 61.05 282. D(C 6,C 18,C 17,C 16) -61.54 -0.000065 -0.02 -61.56 283. D(C 19,C 18,C 6,C 8) -179.65 -0.000106 0.20 -179.45 284. D(C 19,C 18,C 6,C 7) 67.80 0.000033 -0.16 67.64 285. D(C 19,C 18,C 6,C 5) -53.94 0.000048 -0.14 -54.08 286. D(C 17,C 18,C 6,C 8) 54.19 -0.000085 0.17 54.36 287. D(C 17,C 18,C 6,C 7) -58.35 0.000054 -0.20 -58.55 288. D(C 17,C 18,C 6,C 5) 179.90 0.000068 -0.18 179.73 289. D(C 2,C 19,C 18,H 50) -61.30 0.000009 0.08 -61.21 290. D(C 2,C 19,C 18,C 17) -179.68 0.000022 0.12 -179.56 291. D(C 2,C 19,C 18,C 6) 54.94 0.000014 0.10 55.04 292. D(H 51,C 19,C 2,C 4) 70.98 0.000067 0.03 71.00 293. D(H 51,C 19,C 2,C 3) -167.38 0.000032 0.02 -167.36 294. D(H 51,C 19,C 2,C 1) -49.43 -0.000035 -0.01 -49.44 295. D(C 18,C 19,C 2,C 4) -52.22 0.000018 0.05 -52.18 296. D(C 18,C 19,C 2,C 3) 69.42 -0.000016 0.04 69.46 297. D(H 51,C 19,C 18,C 6) -68.07 -0.000030 0.11 -67.96 298. D(C 18,C 19,C 2,C 1) -172.63 -0.000084 0.01 -172.62 299. D(H 51,C 19,C 18,H 50) 175.70 -0.000035 0.10 175.80 300. D(H 51,C 19,C 18,C 17) 57.32 -0.000021 0.13 57.45 301. D(C 8,H 45,C 15,C 16) 117.76 0.000074 -0.08 117.68 302. D(C 8,H 45,C 15,C 12) -117.67 -0.000116 0.14 -117.53 303. D(C 15,H 45,C 8,C 9) 118.70 -0.000014 -0.32 118.39 304. D(C 15,H 45,C 8,C 6) -110.86 -0.000006 -0.60 -111.46 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 6.946 %) Internal coordinates : 0.000 s ( 0.146 %) B/P matrices and projection : 0.012 s (36.687 %) Hessian update/contruction : 0.002 s ( 5.341 %) Making the step : 0.012 s (38.562 %) Converting the step to Cartesian: 0.001 s ( 2.699 %) Storing new data : 0.000 s ( 0.149 %) Checking convergence : 0.000 s ( 0.149 %) Final printing : 0.003 s ( 9.312 %) Total time : 0.032 s Time for energy+gradient : 71.909 s Time for complete geometry iter : 72.142 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 31 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.608886 -0.166729 -1.371603 C 4.522759 -0.933044 -1.298327 C 3.302864 -0.672663 -0.431501 C 3.587611 -1.244398 0.968906 C 2.992574 0.832217 -0.350709 C 1.659022 1.148080 0.328941 C 0.471924 0.448590 -0.363330 C 0.249547 1.061842 -1.776895 C -0.859533 0.726413 0.302293 C -1.057957 2.047288 0.983870 C -2.321841 2.136382 1.824599 C -3.497692 1.607184 1.025660 C -3.361724 0.113176 0.683307 C -4.268689 -0.161488 -0.531009 C -3.817834 -0.758356 1.862613 C -1.902140 -0.248015 0.304117 C -1.689032 -1.633397 -0.307276 C -0.394743 -1.810087 -1.093690 C 0.755088 -1.073758 -0.422968 C 2.099873 -1.384320 -1.078290 H 5.703399 0.769245 -0.815014 H 6.455079 -0.451466 -1.998665 H 4.494586 -1.862134 -1.880241 H 3.842082 -2.312342 0.903600 H 2.732437 -1.145169 1.654774 H 4.445821 -0.724958 1.417525 H 3.790746 1.350521 0.200603 H 3.001340 1.253977 -1.368576 H 1.516056 2.238177 0.320832 H 1.694946 0.835863 1.386675 H 0.322001 2.157551 -1.739098 H -0.725200 0.795472 -2.209063 H 1.027716 0.700309 -2.460963 H -1.069373 2.794920 0.168519 H -0.161429 2.275687 1.575185 H -2.189144 1.559382 2.755620 H -2.483705 3.177870 2.129778 H -3.575328 2.185097 0.089112 H -4.444890 1.753950 1.563649 H -4.457518 -1.230724 -0.688999 H -3.855365 0.270292 -1.455578 H -5.240985 0.316542 -0.346576 H -3.693502 -1.829588 1.650032 H -3.266290 -0.522085 2.785584 H -4.885153 -0.582438 2.055656 H -1.226644 -0.241943 1.325505 H -1.726129 -2.361637 0.518018 H -2.555027 -1.860225 -0.938234 H -0.514043 -1.447614 -2.125945 H -0.163461 -2.881381 -1.170351 H 0.811178 -1.417762 0.627973 H 2.057264 -1.124023 -2.149596 H 2.259575 -2.474282 -1.040448 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.599258 -0.315072 -2.591954 1 C 6.0000 0 12.011 8.546777 -1.763198 -2.453482 2 C 6.0000 0 12.011 6.241508 -1.271150 -0.815418 3 C 6.0000 0 12.011 6.779601 -2.351572 1.830968 4 C 6.0000 0 12.011 5.655144 1.572661 -0.662744 5 C 6.0000 0 12.011 3.135098 2.169557 0.621608 6 C 6.0000 0 12.011 0.891807 0.847711 -0.686595 7 C 6.0000 0 12.011 0.471575 2.006590 -3.357846 8 C 6.0000 0 12.011 -1.624282 1.372722 0.571252 9 C 6.0000 0 12.011 -1.999250 3.868815 1.859245 10 C 6.0000 0 12.011 -4.387644 4.037176 3.447992 11 C 6.0000 0 12.011 -6.609681 3.037138 1.938216 12 C 6.0000 0 12.011 -6.352737 0.213872 1.291263 13 C 6.0000 0 12.011 -8.066652 -0.305168 -1.003461 14 C 6.0000 0 12.011 -7.214660 -1.433086 3.519829 15 C 6.0000 0 12.011 -3.594523 -0.468680 0.574698 16 C 6.0000 0 12.011 -3.191809 -3.086673 -0.580667 17 C 6.0000 0 12.011 -0.745956 -3.420569 -2.066775 18 C 6.0000 0 12.011 1.426910 -2.029108 -0.799294 19 C 6.0000 0 12.011 3.968185 -2.615986 -2.037672 20 H 1.0000 0 1.008 10.777861 1.453663 -1.540153 21 H 1.0000 0 1.008 12.198332 -0.853148 -3.776930 22 H 1.0000 0 1.008 8.493536 -3.518923 -3.553140 23 H 1.0000 0 1.008 7.260482 -4.369694 1.707557 24 H 1.0000 0 1.008 5.163557 -2.164056 3.127071 25 H 1.0000 0 1.008 8.401384 -1.369972 2.678735 26 H 1.0000 0 1.008 7.163471 2.552115 0.379084 27 H 1.0000 0 1.008 5.671711 2.369674 -2.586234 28 H 1.0000 0 1.008 2.864931 4.229542 0.606285 29 H 1.0000 0 1.008 3.202984 1.579553 2.620436 30 H 1.0000 0 1.008 0.608493 4.077181 -3.286420 31 H 1.0000 0 1.008 -1.370429 1.503224 -4.174524 32 H 1.0000 0 1.008 1.942102 1.323392 -4.650546 33 H 1.0000 0 1.008 -2.020822 5.281634 0.318455 34 H 1.0000 0 1.008 -0.305057 4.300425 2.976668 35 H 1.0000 0 1.008 -4.136883 2.946805 5.207366 36 H 1.0000 0 1.008 -4.693522 6.005305 4.024697 37 H 1.0000 0 1.008 -6.756391 4.129234 0.168397 38 H 1.0000 0 1.008 -8.399625 3.314485 2.954868 39 H 1.0000 0 1.008 -8.423488 -2.325731 -1.302019 40 H 1.0000 0 1.008 -7.285585 0.510778 -2.750644 41 H 1.0000 0 1.008 -9.904026 0.598178 -0.654934 42 H 1.0000 0 1.008 -6.979708 -3.457421 3.118108 43 H 1.0000 0 1.008 -6.172393 -0.986598 5.263992 44 H 1.0000 0 1.008 -9.231601 -1.100649 3.884627 45 H 1.0000 0 1.008 -2.318021 -0.457206 2.504841 46 H 1.0000 0 1.008 -3.261912 -4.462847 0.978911 47 H 1.0000 0 1.008 -4.828302 -3.515315 -1.773006 48 H 1.0000 0 1.008 -0.971401 -2.735594 -4.017454 49 H 1.0000 0 1.008 -0.308896 -5.445021 -2.211642 50 H 1.0000 0 1.008 1.532905 -2.679182 1.186697 51 H 1.0000 0 1.008 3.887666 -2.124095 -4.062148 52 H 1.0000 0 1.008 4.269978 -4.675715 -1.966162 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331269609828 0.00000000 0.00000000 C 2 1 0 1.518990180844 126.01168358 0.00000000 C 3 2 1 1.539188546509 107.87620272 275.03107905 C 3 2 1 1.538658799975 111.07395190 36.46996168 C 5 3 2 1.529723174279 113.64581902 171.24979450 C 6 5 3 1.541988787595 112.20926878 303.13711925 C 7 6 5 1.556822401860 109.81053328 291.95522373 C 7 6 5 1.514271686785 113.34938695 179.09405870 C 9 7 6 1.499543338370 118.53863995 31.03183108 C 10 9 7 1.520580771969 114.38720750 190.24302716 C 11 10 9 1.516897799110 109.43025616 312.60957850 C 12 11 10 1.538750648618 112.79347455 63.91915368 C 13 12 11 1.540320762802 107.24752830 201.53470599 C 13 12 11 1.535698237807 110.72694745 82.44564155 C 9 7 6 1.427074735397 121.17631437 211.95993686 C 16 9 7 1.529215540799 121.08220079 2.98456575 C 17 16 9 1.524746623417 115.43486019 350.78110476 C 18 17 16 1.521236671360 110.98442366 38.13002149 C 19 18 17 1.527855604297 112.19660048 172.26961550 H 1 2 3 1.093056298084 122.37249134 357.90389529 H 1 2 3 1.091020703245 120.94295264 177.85339841 H 2 1 3 1.096642169252 118.64830107 182.32498293 H 4 3 2 1.099784127262 110.45530988 303.59797594 H 4 3 2 1.100719466326 112.93650864 182.90025687 H 4 3 2 1.098909485626 109.89681453 62.17897633 H 5 3 2 1.099846781141 109.93031899 292.70193526 H 5 3 2 1.101821985402 108.92136882 48.52963232 H 6 5 3 1.099461682967 108.34911319 181.16154087 H 6 5 3 1.103435962202 109.82134292 64.64938057 H 8 7 6 1.098753017383 110.61997257 316.42531941 H 8 7 6 1.099023259987 112.84628455 194.94230026 H 8 7 6 1.097361261706 109.56909458 74.95400586 H 10 9 7 1.106291486019 105.16835603 68.12489228 H 10 9 7 1.097989720130 108.66087648 315.72323076 H 11 10 9 1.103329675656 109.63001693 74.32729305 H 11 10 9 1.097284359376 109.38998880 190.43365402 H 12 11 10 1.103237282107 108.59729457 302.95930880 H 12 11 10 1.099161215567 111.32288492 185.95565055 H 14 13 12 1.097215916047 112.86860698 195.54738768 H 14 13 12 1.100953553664 111.78113284 72.22162680 H 14 13 12 1.099039868070 108.12298292 313.95907018 H 15 13 12 1.099175756642 111.77572167 182.07307796 H 15 13 12 1.100863500761 111.91505775 303.80362665 H 15 13 12 1.098809500814 109.42343525 63.17384863 H 16 9 7 1.224567136385 66.08831460 96.78067137 H 17 16 9 1.101280400253 107.14324656 113.39221627 H 17 16 9 1.095220072663 107.92470954 226.63953298 H 18 17 16 1.100531241272 110.70671719 276.13954386 H 18 17 16 1.098652789536 109.12807625 159.63483531 H 19 18 17 1.107231786379 107.84223631 54.17032845 H 20 19 18 1.103298504875 109.54397733 57.44728146 H 20 19 18 1.102249155596 108.28850227 302.51422583 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515734972988 0.00000000 0.00000000 C 2 1 0 2.870475441910 126.01168358 0.00000000 C 3 2 1 2.908644821370 107.87620272 275.03107905 C 3 2 1 2.907643745502 111.07395190 36.46996168 C 5 3 2 2.890757860099 113.64581902 171.24979450 C 6 5 3 2.913936510133 112.20926878 303.13711925 C 7 6 5 2.941967978668 109.81053328 291.95522373 C 7 6 5 2.861558780375 113.34938695 179.09405870 C 9 7 6 2.833726235466 118.53863995 31.03183108 C 10 9 7 2.873481223529 114.38720750 190.24302716 C 11 10 9 2.866521413465 109.43025616 312.60957850 C 12 11 10 2.907817314283 112.79347455 63.91915368 C 13 12 11 2.910784400088 107.24752830 201.53470599 C 13 12 11 2.902049093800 110.72694745 82.44564155 C 9 7 6 2.696780422538 121.17631437 211.95993686 C 16 9 7 2.889798571846 121.08220079 2.98456575 C 17 16 9 2.881353541879 115.43486019 350.78110476 C 18 17 16 2.874720693749 110.98442366 38.13002149 C 19 18 17 2.887228664298 112.19660048 172.26961550 H 1 2 3 2.065577052336 122.37249134 357.90389529 H 1 2 3 2.061730335571 120.94295264 177.85339841 H 2 1 3 2.072353366796 118.64830107 182.32498293 H 4 3 2 2.078290806958 110.45530988 303.59797594 H 4 3 2 2.080058341633 112.93650864 182.90025687 H 4 3 2 2.076637973801 109.89681453 62.17897633 H 5 3 2 2.078409205631 109.93031899 292.70193526 H 5 3 2 2.082141800743 108.92136882 48.52963232 H 6 5 3 2.077681475548 108.34911319 181.16154087 H 6 5 3 2.085191774882 109.82134292 64.64938057 H 8 7 6 2.076342291673 110.61997257 316.42531941 H 8 7 6 2.076852976184 112.84628455 194.94230026 H 8 7 6 2.073712254599 109.56909458 74.95400586 H 10 9 7 2.090587932865 105.16835603 68.12489228 H 10 9 7 2.074899868906 108.66087648 315.72323076 H 11 10 9 2.084990922418 109.63001693 74.32729305 H 11 10 9 2.073566930257 109.38998880 190.43365402 H 12 11 10 2.084816323915 108.59729457 302.95930880 H 12 11 10 2.077113674449 111.32288492 185.95565055 H 14 13 12 2.073437591109 112.86860698 195.54738768 H 14 13 12 2.080500702592 111.78113284 72.22162680 H 14 13 12 2.076884360913 108.12298292 313.95907018 H 15 13 12 2.077141153100 111.77572167 182.07307796 H 15 13 12 2.080330527268 111.91505775 303.80362665 H 15 13 12 2.076449029890 109.42343525 63.17384863 H 16 9 7 2.314096520368 66.08831460 96.78067137 H 17 16 9 2.081118353133 107.14324656 113.39221627 H 17 16 9 2.069665993707 107.92470954 226.63953298 H 18 17 16 2.079702647829 110.70671719 276.13954386 H 18 17 16 2.076152888491 109.12807625 159.63483531 H 19 18 17 2.092364843028 107.84223631 54.17032845 H 20 19 18 2.084932018179 109.54397733 57.44728146 H 20 19 18 2.082949035422 108.28850227 302.51422583 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19141 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43519 la=0 lb=0: 6649 shell pairs la=1 lb=0: 7312 shell pairs la=1 lb=1: 2044 shell pairs la=2 lb=0: 1945 shell pairs la=2 lb=1: 1048 shell pairs la=2 lb=2: 143 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1734.831408514327 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.696e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.033 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554557 Total number of batches ... 8691 Average number of points per batch ... 63 Average number of grid points per atom ... 10463 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57820 Total number of batches ... 484 Average number of points per batch ... 119 Average number of grid points per atom ... 1091 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124913 Total number of batches ... 1004 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243089 Total number of batches ... 1924 Average number of points per batch ... 126 Average number of grid points per atom ... 4587 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.6 MB ************************************************************ * Program running with 16 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 -780.7716371817234631 0.00e+00 4.27e-05 1.96e-03 6.22e-03 0.700 5.5 2 -780.7717503516630586 -1.13e-04 3.78e-05 1.48e-03 5.02e-03 0.700 2.1 ***Turning on AO-DIIS*** 3 -780.7718438845729452 -9.35e-05 3.32e-05 1.17e-03 3.88e-03 0.700 2.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -780.7719166279091496 -7.27e-05 8.74e-05 3.10e-03 2.85e-03 2.0 *** Restarting incremental Fock matrix formation *** 5 -780.7721195266292398 -2.03e-04 1.32e-05 5.50e-04 1.54e-04 5.5 6 -780.7721213770616941 -1.85e-06 9.93e-06 4.92e-04 3.49e-05 3.2 7 -780.7721215398225922 -1.63e-07 3.20e-06 2.02e-04 3.55e-05 3.1 8 -780.7721216795832788 -1.40e-07 6.97e-07 3.24e-05 4.44e-06 2.7 9 -780.7721216699235356 9.66e-09 2.95e-07 1.58e-05 2.17e-06 2.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.686 sec) Old exchange energy : -62.123240870 Eh New exchange energy : -62.123265372 Eh Exchange energy change after final integration : -0.000024502 Eh Total energy after final integration : -780.772146171 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77214617144512 Eh -21245.89022 eV Components: Nuclear Repulsion : 1734.83140851432722 Eh 47207.16259 eV Electronic Energy : -2515.60353018425076 Eh -68453.05214 eV One Electron Energy: -4478.70119180727033 Eh -121871.65526 eV Two Electron Energy: 1963.09766162301958 Eh 53418.60312 eV Virial components: Potential Energy : -1551.96255707740465 Eh -42231.04816 eV Kinetic Energy : 771.19041090595965 Eh 20985.15795 eV Virial Ratio : 2.01242460374245 DFT components: N(Alpha) : 75.999993491107 electrons N(Beta) : 75.999993491107 electrons N(Total) : 151.999986982213 electrons E(XC) : -58.012913285716 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.6597e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.5768e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.9450e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.8473e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.1739e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.4273e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 37 sec Finished LeanSCF after 39.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 103.9 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1581, 0.0027, -0.0564) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.772146171445 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 16.9 sec) XC gradient ... done ( 5.2 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000610613 -0.000686360 0.000986902 2 C : -0.000219716 0.000418842 -0.000270421 3 C : 0.000339375 -0.000680186 0.000509075 4 C : 0.000406565 0.000679973 0.000227229 5 C : -0.000617236 -0.000117787 -0.000570668 6 C : 0.000005831 0.000094309 0.000017328 7 C : 0.000133165 -0.000154568 0.000372910 8 C : -0.000210475 -0.000093170 0.000012330 9 C : -0.000217988 0.000515259 -0.001079390 10 C : 0.000062820 -0.000411508 0.000469077 11 C : -0.000047841 0.000089758 -0.000136420 12 C : -0.000030623 -0.000114874 -0.000051650 13 C : -0.000074330 -0.000061271 -0.000304146 14 C : 0.000030470 0.000145338 0.000061846 15 C : -0.000218751 0.000020211 -0.000254459 16 C : 0.000472942 0.000196579 0.001740730 17 C : -0.000456269 -0.000539892 0.000349712 18 C : -0.000302069 -0.000053314 -0.000363107 19 C : 0.000079031 0.000009016 0.000060507 20 C : 0.000072928 -0.000190000 0.000116135 21 H : 0.000016395 -0.000049673 -0.000011218 22 H : -0.000011078 0.000010775 -0.000012935 23 H : -0.000586654 0.000577779 -0.000904765 24 H : -0.000042744 -0.000019671 0.000007708 25 H : 0.000027984 0.000039282 0.000006958 26 H : 0.000013683 0.000012755 -0.000010004 27 H : -0.000018635 0.000017035 -0.000042382 28 H : 0.000009818 -0.000016797 -0.000006006 29 H : -0.000025251 -0.000004361 0.000038722 30 H : 0.000040599 -0.000036856 -0.000020785 31 H : 0.000204078 -0.000015775 -0.000067617 32 H : -0.000065562 0.000138420 0.000101657 33 H : 0.000009759 0.000015051 0.000019916 34 H : 0.000111756 0.000005115 -0.000051067 35 H : 0.000006813 -0.000034665 -0.000003612 36 H : 0.000095512 0.000017653 0.000036794 37 H : 0.000001817 -0.000014979 0.000049700 38 H : -0.000030174 -0.000065556 -0.000054205 39 H : 0.000028456 -0.000018427 0.000050525 40 H : -0.000021422 0.000018787 -0.000006400 41 H : 0.000036436 0.000017071 0.000003491 42 H : -0.000015383 -0.000026625 -0.000023255 43 H : 0.000104629 -0.000020088 -0.000000600 44 H : -0.000026802 0.000052033 0.000012387 45 H : -0.000014290 -0.000033149 0.000039317 46 H : -0.000362809 0.000204983 -0.001172837 47 H : 0.000548065 0.000110283 0.000072613 48 H : 0.000116202 -0.000127254 0.000032545 49 H : 0.000013644 0.000231208 0.000090330 50 H : 0.000033735 0.000015359 -0.000051119 51 H : -0.000018306 -0.000006026 -0.000016245 52 H : 0.000007309 -0.000069138 -0.000013457 53 H : -0.000006022 0.000009098 0.000012321 Difference to translation invariance: : -0.0000000001 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0004742905 0.0001773122 0.0002510845 Norm of the Cartesian gradient ... 0.0038190306 RMS gradient ... 0.0003028688 MAX gradient ... 0.0017407304 ------- TIMINGS ------- Total SCF gradient time .... 22.929 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.149 sec ( 0.6%) RI-J Coulomb gradient .... 0.697 sec ( 3.0%) COSX gradient .... 16.916 sec ( 73.8%) XC gradient .... 5.165 sec ( 22.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.3 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Dipole integrals ... NO 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... YES ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1581, 0.0027, -0.0564) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Geometrical perturbation right hand sides ----------------------- GEOMETRIC PERTURBATIONS (53 nuclei) ----------------------- MaxCore ... 3000 MB Number of batches ... 1 BATCH 0: Atoms 0 - 52 (159 perturbations) => H(core) and overlap derivative integrals ... done ( 0.4 sec) => Making and storing internal U-coefficients ... done ( 0.0 sec) => RI-J derivative integrals ... done ( 7.6 sec) => RI-J response operators ... done ( 1.7 sec) => Chain of spheres derivative integrals ... done ( 59.6 sec) => Chain of spheres response operator ... done ( 110.4 sec) => XC derivative integrals ... done ( 140.2 sec) => XC response operators ... done ( 77.1 sec) => Completing and storing right hand sides ... done ( 0.0 sec) => Total time for right hand sides = 398.7 sec geometrical perturbations done (398.7 sec) Property integrals calculated in 398.7 sec Maximum memory used throughout the entire PROPINT-calculation: 1363.7 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... 0.158061 0.002655 -0.056360 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... YES ( 159 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 159 Total number of imaginary perturbations ... 0 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 Using XC Grid ... (5_tsopt.grid_cpscf.tmp) Recalculating density on grid ... (5_tsopt.grho_cpscf0.tmp) done Calculating the xc-kernel ... (5_tsopt.fxc_cpscf0.tmp) done ********************** * REAL PERTURBATIONS * ********************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 445 Dimension of the CPSCF-problem ... 28044 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 159 Perturbation type ... REAL ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 1.3286e-01 ( 46.1 sec 0/159 done) ITERATION 1: ||err||_max = 2.5805e-02 ( 49.2 sec 0/159 done) ITERATION 2: ||err||_max = 1.0431e-02 ( 50.4 sec 0/159 done) ITERATION 3: ||err||_max = 3.3538e-03 ( 50.5 sec 0/159 done) ITERATION 4: ||err||_max = 1.0384e-03 ( 50.1 sec 25/159 done) ITERATION 5: ||err||_max = 3.9168e-04 ( 43.0 sec 89/159 done) ITERATION 6: ||err||_max = 1.2030e-04 ( 23.9 sec 157/159 done) ITERATION 7: ||err||_max = 4.0479e-05 ( 1.9 sec 159/159 done) CP-SCF equations solved in 315.3 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1480.2 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.158061 0.002655 -0.056360 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 ... YES IR spectrum ... YES VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO ----------- SCF HESSIAN ----------- Occupied/Occupied contributions to the Hessian: => Occupied/Occupied contributions ... done ( 0.0 sec) Perturbed density contributions to the Hessian: => Perturbed density contributions ... done ( 0.1 sec) Explicit contributions to the Hessian: => Nuclear repulsion Hessian ... done ( 0.0 sec) => HCore and overlap Hessian ... done ( 15.8 sec) => RI-J Hessian ... done ( 7.8 sec) => COSX Hessian ... done (201.7 sec) => XC-Hessian ... done ( 66.7 sec) => Explicit contributions done Dipole derivatives ... done ( 0.1 sec) Mass weighting the Hessian ... done Calculating normal modes ... done Scaling frequencies ... done ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -110.47 cm**-1 ***imaginary mode*** 7: -54.45 cm**-1 ***imaginary mode*** 8: 30.18 cm**-1 9: 55.34 cm**-1 10: 70.66 cm**-1 11: 121.31 cm**-1 12: 130.80 cm**-1 13: 165.44 cm**-1 14: 209.04 cm**-1 15: 221.27 cm**-1 16: 232.97 cm**-1 17: 237.05 cm**-1 18: 246.66 cm**-1 19: 251.71 cm**-1 20: 262.40 cm**-1 21: 273.26 cm**-1 22: 280.70 cm**-1 23: 302.24 cm**-1 24: 317.34 cm**-1 25: 322.21 cm**-1 26: 344.32 cm**-1 27: 351.96 cm**-1 28: 373.48 cm**-1 29: 385.23 cm**-1 30: 399.73 cm**-1 31: 413.35 cm**-1 32: 434.04 cm**-1 33: 461.14 cm**-1 34: 467.87 cm**-1 35: 480.51 cm**-1 36: 503.11 cm**-1 37: 522.68 cm**-1 38: 528.49 cm**-1 39: 575.10 cm**-1 40: 579.14 cm**-1 41: 635.90 cm**-1 42: 649.75 cm**-1 43: 690.01 cm**-1 44: 736.27 cm**-1 45: 746.98 cm**-1 46: 757.07 cm**-1 47: 818.43 cm**-1 48: 826.28 cm**-1 49: 834.60 cm**-1 50: 868.58 cm**-1 51: 900.97 cm**-1 52: 906.54 cm**-1 53: 919.76 cm**-1 54: 931.33 cm**-1 55: 944.55 cm**-1 56: 950.97 cm**-1 57: 955.71 cm**-1 58: 975.37 cm**-1 59: 977.21 cm**-1 60: 983.40 cm**-1 61: 987.81 cm**-1 62: 996.94 cm**-1 63: 1003.41 cm**-1 64: 1021.67 cm**-1 65: 1030.50 cm**-1 66: 1032.95 cm**-1 67: 1038.29 cm**-1 68: 1049.14 cm**-1 69: 1059.39 cm**-1 70: 1073.23 cm**-1 71: 1081.49 cm**-1 72: 1093.28 cm**-1 73: 1113.70 cm**-1 74: 1136.18 cm**-1 75: 1142.79 cm**-1 76: 1151.36 cm**-1 77: 1170.01 cm**-1 78: 1184.06 cm**-1 79: 1189.06 cm**-1 80: 1195.09 cm**-1 81: 1213.53 cm**-1 82: 1225.57 cm**-1 83: 1236.24 cm**-1 84: 1241.51 cm**-1 85: 1247.25 cm**-1 86: 1255.18 cm**-1 87: 1278.58 cm**-1 88: 1283.28 cm**-1 89: 1299.50 cm**-1 90: 1301.62 cm**-1 91: 1311.54 cm**-1 92: 1319.26 cm**-1 93: 1327.14 cm**-1 94: 1356.88 cm**-1 95: 1363.08 cm**-1 96: 1368.29 cm**-1 97: 1374.96 cm**-1 98: 1377.88 cm**-1 99: 1383.59 cm**-1 100: 1386.13 cm**-1 101: 1388.48 cm**-1 102: 1394.92 cm**-1 103: 1399.12 cm**-1 104: 1405.78 cm**-1 105: 1410.83 cm**-1 106: 1415.05 cm**-1 107: 1419.19 cm**-1 108: 1430.68 cm**-1 109: 1440.65 cm**-1 110: 1449.44 cm**-1 111: 1450.75 cm**-1 112: 1455.27 cm**-1 113: 1458.90 cm**-1 114: 1465.02 cm**-1 115: 1467.37 cm**-1 116: 1470.69 cm**-1 117: 1474.66 cm**-1 118: 1477.30 cm**-1 119: 1477.93 cm**-1 120: 1480.27 cm**-1 121: 1482.08 cm**-1 122: 1488.34 cm**-1 123: 1492.72 cm**-1 124: 1514.70 cm**-1 125: 1752.15 cm**-1 126: 2320.98 cm**-1 127: 3019.27 cm**-1 128: 3050.46 cm**-1 129: 3056.11 cm**-1 130: 3057.11 cm**-1 131: 3058.61 cm**-1 132: 3061.19 cm**-1 133: 3061.72 cm**-1 134: 3063.14 cm**-1 135: 3071.55 cm**-1 136: 3072.90 cm**-1 137: 3076.91 cm**-1 138: 3085.58 cm**-1 139: 3090.69 cm**-1 140: 3108.29 cm**-1 141: 3126.21 cm**-1 142: 3132.71 cm**-1 143: 3136.64 cm**-1 144: 3143.96 cm**-1 145: 3147.32 cm**-1 146: 3148.58 cm**-1 147: 3151.93 cm**-1 148: 3154.80 cm**-1 149: 3156.14 cm**-1 150: 3160.93 cm**-1 151: 3162.34 cm**-1 152: 3165.13 cm**-1 153: 3167.13 cm**-1 154: 3172.41 cm**-1 155: 3175.94 cm**-1 156: 3183.75 cm**-1 157: 3185.33 cm**-1 158: 3273.40 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 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-0.000006 118 -0.042685 -0.464256 -0.000035 119 -0.006130 -0.067237 -0.000005 120 -0.005142 -0.059414 0.000002 121 -0.004500 -0.052694 -0.000000 122 0.010930 0.125609 0.000005 123 0.016323 0.165791 -0.000005 124 -0.007395 -0.075407 0.000001 125 -0.003300 -0.034472 -0.000001 126 -0.000063 -0.004665 0.000006 127 -0.000033 0.034956 -0.000025 128 0.000143 0.008839 -0.000006 129 0.000008 0.003422 -0.000010 130 -0.000019 0.000359 -0.000004 131 0.000040 0.004963 -0.000022 132 0.000832 -0.015923 -0.000023 133 -0.000109 0.002794 0.000002 134 -0.000101 0.002967 0.000008 135 0.001414 -0.000900 -0.000038 136 0.000636 -0.001866 -0.000025 137 0.000761 -0.003309 -0.000019 138 0.000792 0.013361 0.000005 139 0.009009 0.151071 0.000003 140 -0.009767 -0.164178 -0.000010 141 -0.046896 -0.640885 0.000001 142 -0.011675 -0.158685 -0.000004 143 -0.033889 -0.461518 -0.000005 144 0.002956 -0.005822 -0.000015 145 -0.012809 0.019612 0.000033 146 0.030787 -0.057861 -0.000047 147 0.002848 -0.005275 0.000004 148 -0.012409 0.028239 -0.000116 149 -0.000844 0.001370 -0.000007 150 -0.000013 -0.001132 0.000023 151 -0.000718 0.000998 0.000053 152 -0.000594 -0.004133 -0.000183 153 -0.003246 0.000536 -0.000207 154 0.015377 -0.000970 0.000056 155 -0.045981 0.002525 -0.000066 156 -0.001273 -0.000099 -0.000085 157 0.010566 -0.000007 -0.000790 158 0.000245 -0.000007 0.000016 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 8: 30.18 0.000527 2.66 0.005452 (-0.059532 -0.028675 0.032955) 9: 55.34 0.001088 5.50 0.006133 (-0.066075 -0.040747 0.010341) 10: 70.66 0.002361 11.93 0.010427 (-0.077367 -0.064405 0.017125) 11: 121.31 0.005279 26.68 0.013579 (-0.080673 -0.076224 0.035512) 12: 130.80 0.000181 0.92 0.000433 ( 0.018740 0.003747 -0.008201) 13: 165.44 0.002313 11.69 0.004362 (-0.048635 -0.043208 0.011390) 14: 209.04 0.000602 3.04 0.000899 (-0.026632 -0.012512 0.005748) 15: 221.27 0.000015 0.07 0.000020 (-0.000597 -0.000395 -0.004468) 16: 232.97 0.000163 0.83 0.000219 ( 0.013375 0.006259 -0.000846) 17: 237.05 0.000384 1.94 0.000505 ( 0.020692 0.005251 -0.007012) 18: 246.66 0.003148 15.91 0.003983 ( 0.050438 0.037161 -0.007629) 19: 251.71 0.000047 0.24 0.000059 (-0.007429 -0.000597 -0.001724) 20: 262.40 0.001796 9.07 0.002135 ( 0.035079 0.030079 -0.000221) 21: 273.26 0.000283 1.43 0.000323 ( 0.013905 0.006764 0.009143) 22: 280.70 0.001900 9.60 0.002112 ( 0.038010 0.023638 -0.010431) 23: 302.24 0.000116 0.59 0.000120 (-0.010539 -0.002939 0.000668) 24: 317.34 0.005754 29.08 0.005659 ( 0.059134 0.046374 -0.003375) 25: 322.21 0.000236 1.19 0.000229 ( 0.011934 0.008829 -0.002890) 26: 344.32 0.001846 9.33 0.001673 (-0.030008 -0.026182 0.009308) 27: 351.96 0.002420 12.23 0.002146 ( 0.029976 0.035092 -0.003973) 28: 373.48 0.000027 0.14 0.000023 (-0.004742 0.000295 0.000583) 29: 385.23 0.000496 2.51 0.000402 ( 0.016830 0.010815 -0.001157) 30: 399.73 0.001602 8.10 0.001251 (-0.029566 -0.018976 0.004042) 31: 413.35 0.000169 0.85 0.000127 (-0.010375 -0.004275 -0.001198) 32: 434.04 0.000634 3.20 0.000456 (-0.017754 -0.011812 0.001098) 33: 461.14 0.000089 0.45 0.000060 (-0.001567 -0.002823 0.007058) 34: 467.87 0.000129 0.65 0.000086 (-0.003883 -0.007653 -0.003542) 35: 480.51 0.000826 4.18 0.000537 ( 0.017046 0.015329 -0.003331) 36: 503.11 0.000720 3.64 0.000447 ( 0.016060 0.013597 0.001944) 37: 522.68 0.000088 0.45 0.000053 ( 0.005787 -0.001070 -0.004245) 38: 528.49 0.000859 4.34 0.000507 ( 0.021203 -0.007550 -0.000687) 39: 575.10 0.001232 6.23 0.000669 (-0.020143 -0.013477 0.009019) 40: 579.14 0.000210 1.06 0.000113 (-0.007067 -0.007842 -0.001301) 41: 635.90 0.002433 12.29 0.001194 ( 0.022426 0.025706 -0.005495) 42: 649.75 0.001019 5.15 0.000489 ( 0.020301 0.008266 0.002995) 43: 690.01 0.002163 10.93 0.000978 (-0.007713 0.018109 -0.024307) 44: 736.27 0.007008 35.42 0.002970 (-0.046842 -0.027709 -0.002920) 45: 746.98 0.000675 3.41 0.000282 (-0.003171 0.013653 -0.009254) 46: 757.07 0.000394 1.99 0.000162 ( 0.011348 0.005116 -0.002743) 47: 818.43 0.000571 2.89 0.000218 ( 0.013540 -0.004524 0.003737) 48: 826.28 0.000168 0.85 0.000064 ( 0.000091 -0.006264 0.004930) 49: 834.60 0.000036 0.18 0.000013 ( 0.000244 0.003319 0.001541) 50: 868.58 0.003043 15.38 0.001093 (-0.031625 -0.009194 0.002960) 51: 900.97 0.000851 4.30 0.000295 (-0.012210 0.011472 0.003765) 52: 906.54 0.000350 1.77 0.000120 ( 0.009586 -0.005092 -0.001584) 53: 919.76 0.000116 0.59 0.000040 ( 0.001397 -0.002410 -0.005636) 54: 931.33 0.000569 2.88 0.000191 (-0.006227 0.003443 0.011833) 55: 944.55 0.001167 5.90 0.000386 (-0.017647 0.005083 0.006953) 56: 950.97 0.001030 5.20 0.000338 ( 0.011995 -0.004754 -0.013093) 57: 955.71 0.000364 1.84 0.000119 ( 0.009261 -0.005066 -0.002700) 58: 975.37 0.005807 29.35 0.001858 ( 0.006604 -0.014943 0.039887) 59: 977.21 0.006094 30.80 0.001946 ( 0.033797 -0.028263 0.002220) 60: 983.40 0.000865 4.37 0.000275 ( 0.013148 -0.006931 -0.007325) 61: 987.81 0.000458 2.32 0.000145 ( 0.002766 0.005202 0.010494) 62: 996.94 0.003728 18.84 0.001167 (-0.031035 -0.010056 0.010137) 63: 1003.41 0.000271 1.37 0.000084 (-0.000074 0.008446 0.003590) 64: 1021.67 0.000344 1.74 0.000105 (-0.007342 -0.007033 -0.001353) 65: 1030.50 0.000655 3.31 0.000198 ( 0.009304 -0.003478 0.009982) 66: 1032.95 0.000572 2.89 0.000173 ( 0.006562 0.008489 0.007592) 67: 1038.29 0.000604 3.05 0.000181 (-0.009212 0.008536 -0.004874) 68: 1049.14 0.001335 6.75 0.000397 ( 0.012338 -0.014102 -0.006778) 69: 1059.39 0.000244 1.23 0.000072 ( 0.007870 -0.003155 0.000016) 70: 1073.23 0.002171 10.97 0.000631 (-0.024417 -0.002266 0.005481) 71: 1081.49 0.000967 4.88 0.000279 ( 0.015377 0.004366 -0.004834) 72: 1093.28 0.000615 3.11 0.000176 (-0.012829 0.000321 0.003290) 73: 1113.70 0.000242 1.22 0.000068 ( 0.006354 -0.001322 -0.005058) 74: 1136.18 0.000215 1.09 0.000059 (-0.003870 0.000115 0.006638) 75: 1142.79 0.000140 0.71 0.000038 (-0.005042 0.000514 0.003527) 76: 1151.36 0.001196 6.04 0.000324 (-0.016960 0.003439 0.004957) 77: 1170.01 0.000003 0.01 0.000001 ( 0.000643 0.000003 0.000540) 78: 1184.06 0.000846 4.27 0.000223 (-0.012461 -0.004863 -0.006635) 79: 1189.06 0.000308 1.56 0.000081 ( 0.007879 0.002128 0.003778) 80: 1195.09 0.000473 2.39 0.000123 ( 0.002959 -0.004547 -0.009697) 81: 1213.53 0.000098 0.49 0.000025 ( 0.003161 -0.002339 0.003103) 82: 1225.57 0.000153 0.77 0.000039 ( 0.003470 -0.002175 0.004718) 83: 1236.24 0.000281 1.42 0.000071 (-0.002343 0.005463 0.005965) 84: 1241.51 0.000582 2.94 0.000146 ( 0.011215 -0.004524 -0.000029) 85: 1247.25 0.001128 5.70 0.000282 ( 0.016309 0.003940 0.000881) 86: 1255.18 0.000850 4.30 0.000211 ( 0.003611 0.011001 0.008797) 87: 1278.58 0.000129 0.65 0.000031 (-0.003481 -0.001185 0.004229) 88: 1283.28 0.000868 4.39 0.000211 ( 0.010217 0.003804 -0.009600) 89: 1299.50 0.000231 1.17 0.000055 ( 0.007109 -0.002203 0.000288) 90: 1301.62 0.000883 4.46 0.000212 (-0.012726 -0.000026 0.007061) 91: 1311.54 0.000204 1.03 0.000049 ( 0.006767 -0.001594 0.000534) 92: 1319.26 0.001111 5.62 0.000263 (-0.013207 0.005612 -0.007548) 93: 1327.14 0.000306 1.54 0.000072 ( 0.000978 0.008400 -0.000596) 94: 1356.88 0.000335 1.69 0.000077 ( 0.005475 -0.004902 -0.004792) 95: 1363.08 0.000459 2.32 0.000105 (-0.009046 0.004804 -0.000292) 96: 1368.29 0.000541 2.73 0.000123 (-0.005239 0.009393 0.002758) 97: 1374.96 0.001396 7.06 0.000317 ( 0.011272 -0.013435 -0.003053) 98: 1377.88 0.001000 5.05 0.000226 (-0.000928 0.005129 -0.014117) 99: 1383.59 0.000752 3.80 0.000170 ( 0.010661 -0.005421 0.005149) 100: 1386.13 0.000844 4.27 0.000190 (-0.000512 0.002507 0.013549) 101: 1388.48 0.002706 13.68 0.000608 ( 0.000424 -0.011972 0.021558) 102: 1394.92 0.000688 3.48 0.000154 ( 0.010885 0.003218 0.005010) 103: 1399.12 0.002930 14.81 0.000653 ( 0.000281 0.020978 -0.014604) 104: 1405.78 0.001483 7.49 0.000329 (-0.005077 -0.010383 -0.013987) 105: 1410.83 0.001377 6.96 0.000305 (-0.009037 -0.014747 -0.002345) 106: 1415.05 0.000647 3.27 0.000143 (-0.011626 0.001917 0.001943) 107: 1419.19 0.002045 10.33 0.000450 ( 0.014234 -0.005119 -0.014860) 108: 1430.68 0.002909 14.70 0.000635 ( 0.022232 0.011720 0.001708) 109: 1440.65 0.001162 5.87 0.000252 (-0.010713 -0.010493 0.005186) 110: 1449.44 0.002029 10.26 0.000437 (-0.013220 -0.016178 -0.000657) 111: 1450.75 0.000347 1.75 0.000075 ( 0.004496 -0.004179 0.006076) 112: 1455.27 0.000062 0.32 0.000013 ( 0.002818 0.000051 0.002329) 113: 1458.90 0.001509 7.62 0.000323 (-0.003611 0.010125 -0.014392) 114: 1465.02 0.003767 19.04 0.000802 (-0.003955 -0.025239 -0.012237) 115: 1467.37 0.001023 5.17 0.000218 (-0.003944 -0.005046 -0.013286) 116: 1470.69 0.001455 7.35 0.000309 (-0.004926 0.009356 0.014033) 117: 1474.66 0.000356 1.80 0.000075 (-0.006079 0.002785 0.005534) 118: 1477.30 0.002497 12.62 0.000528 (-0.014415 0.001567 -0.017813) 119: 1477.93 0.001001 5.06 0.000211 (-0.012146 0.004817 0.006368) 120: 1480.27 0.002892 14.62 0.000610 (-0.011558 0.018643 0.011340) 121: 1482.08 0.001714 8.66 0.000361 (-0.001057 0.000077 -0.018970) 122: 1488.34 0.001413 7.14 0.000296 (-0.014770 0.006604 0.005867) 123: 1492.72 0.003266 16.51 0.000683 ( 0.023221 0.011689 -0.002651) 124: 1514.70 0.002747 13.88 0.000566 (-0.008085 -0.014952 0.016646) 125: 1752.15 0.001172 5.92 0.000209 ( 0.012571 0.006163 -0.003556) 126: 2320.98 0.010045 50.76 0.001351 ( 0.024024 0.025158 -0.011852) 127: 3019.27 0.001732 8.75 0.000179 ( 0.001020 0.004995 -0.012371) 128: 3050.46 0.001677 8.47 0.000172 (-0.005391 0.011771 0.001969) 129: 3056.11 0.000926 4.68 0.000095 (-0.001693 -0.004756 0.008308) 130: 3057.11 0.003010 15.21 0.000307 (-0.000134 -0.011418 -0.013298) 131: 3058.61 0.001339 6.77 0.000137 ( 0.005985 -0.008931 0.004589) 132: 3061.19 0.000724 3.66 0.000074 ( 0.000037 -0.000318 -0.008587) 133: 3061.72 0.004912 24.82 0.000501 ( 0.008243 -0.000221 -0.020799) 134: 3063.14 0.000364 1.84 0.000037 (-0.003675 -0.000637 -0.004816) 135: 3071.55 0.002784 14.07 0.000283 (-0.001918 0.004534 -0.016081) 136: 3072.90 0.000915 4.63 0.000093 (-0.008919 0.001700 -0.003244) 137: 3076.91 0.001547 7.82 0.000157 (-0.003843 -0.008698 0.008152) 138: 3085.58 0.000139 0.70 0.000014 (-0.003369 0.000702 0.001498) 139: 3090.69 0.002313 11.69 0.000234 (-0.002389 0.005320 0.014125) 140: 3108.29 0.002325 11.75 0.000233 ( 0.004872 -0.011862 0.008303) 141: 3126.21 0.001826 9.23 0.000182 ( 0.002394 -0.013285 0.000074) 142: 3132.71 0.002362 11.94 0.000235 ( 0.011214 -0.003664 0.009806) 143: 3136.64 0.001055 5.33 0.000105 ( 0.007487 0.002017 -0.006694) 144: 3143.96 0.001072 5.42 0.000106 ( 0.002424 -0.009116 0.004178) 145: 3147.32 0.004748 23.99 0.000471 ( 0.019302 -0.006286 -0.007661) 146: 3148.58 0.000811 4.10 0.000080 (-0.005095 -0.001662 0.007187) 147: 3151.93 0.000705 3.56 0.000070 ( 0.001058 0.007564 0.003383) 148: 3154.80 0.001121 5.67 0.000111 (-0.006242 -0.003346 -0.007795) 149: 3156.14 0.001035 5.23 0.000102 (-0.007163 -0.004406 0.005618) 150: 3160.93 0.001232 6.23 0.000122 (-0.003529 0.008270 0.006388) 151: 3162.34 0.001291 6.53 0.000127 ( 0.007815 0.008095 0.000921) 152: 3165.13 0.001097 5.54 0.000108 ( 0.006930 0.006999 0.003337) 153: 3167.13 0.000490 2.47 0.000048 (-0.005402 0.003849 0.002060) 154: 3172.41 0.001174 5.93 0.000115 ( 0.002109 -0.010359 -0.001936) 155: 3175.94 0.000054 0.27 0.000005 (-0.001436 -0.001075 -0.001431) 156: 3183.75 0.000101 0.51 0.000010 (-0.001064 0.002166 -0.002020) 157: 3185.33 0.000281 1.42 0.000028 (-0.000261 0.005239 -0.000193) 158: 3273.40 0.000254 1.28 0.000024 (-0.001914 0.003660 0.002679) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 8 The total number of vibrations considered is 151 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 273.48 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 30.18 E(vib) ... 0.55 freq. 55.34 E(vib) ... 0.52 freq. 70.66 E(vib) ... 0.50 freq. 121.31 E(vib) ... 0.44 freq. 130.80 E(vib) ... 0.43 freq. 165.44 E(vib) ... 0.39 freq. 209.04 E(vib) ... 0.34 freq. 221.27 E(vib) ... 0.33 freq. 232.97 E(vib) ... 0.32 freq. 237.05 E(vib) ... 0.32 freq. 246.66 E(vib) ... 0.31 freq. 251.71 E(vib) ... 0.30 freq. 262.40 E(vib) ... 0.29 freq. 273.26 E(vib) ... 0.29 freq. 280.70 E(vib) ... 0.28 freq. 302.24 E(vib) ... 0.26 freq. 317.34 E(vib) ... 0.25 freq. 322.21 E(vib) ... 0.25 freq. 344.32 E(vib) ... 0.23 freq. 351.96 E(vib) ... 0.23 freq. 373.48 E(vib) ... 0.21 freq. 385.23 E(vib) ... 0.20 freq. 399.73 E(vib) ... 0.19 freq. 413.35 E(vib) ... 0.19 freq. 434.04 E(vib) ... 0.17 freq. 461.14 E(vib) ... 0.16 freq. 467.87 E(vib) ... 0.16 freq. 480.51 E(vib) ... 0.15 freq. 503.11 E(vib) ... 0.14 freq. 522.68 E(vib) ... 0.13 freq. 528.49 E(vib) ... 0.13 freq. 575.10 E(vib) ... 0.11 freq. 579.14 E(vib) ... 0.11 freq. 635.90 E(vib) ... 0.09 freq. 649.75 E(vib) ... 0.08 freq. 690.01 E(vib) ... 0.07 freq. 736.27 E(vib) ... 0.06 freq. 746.98 E(vib) ... 0.06 freq. 757.07 E(vib) ... 0.06 freq. 818.43 E(vib) ... 0.05 freq. 826.28 E(vib) ... 0.04 freq. 834.60 E(vib) ... 0.04 freq. 868.58 E(vib) ... 0.04 freq. 900.97 E(vib) ... 0.03 freq. 906.54 E(vib) ... 0.03 freq. 919.76 E(vib) ... 0.03 freq. 931.33 E(vib) ... 0.03 freq. 944.55 E(vib) ... 0.03 freq. 950.97 E(vib) ... 0.03 freq. 955.71 E(vib) ... 0.03 freq. 975.37 E(vib) ... 0.03 freq. 977.21 E(vib) ... 0.03 freq. 983.40 E(vib) ... 0.02 freq. 987.81 E(vib) ... 0.02 freq. 996.94 E(vib) ... 0.02 freq. 1003.41 E(vib) ... 0.02 freq. 1021.67 E(vib) ... 0.02 freq. 1030.50 E(vib) ... 0.02 freq. 1032.95 E(vib) ... 0.02 freq. 1038.29 E(vib) ... 0.02 freq. 1049.14 E(vib) ... 0.02 freq. 1059.39 E(vib) ... 0.02 freq. 1073.23 E(vib) ... 0.02 freq. 1081.49 E(vib) ... 0.02 freq. 1093.28 E(vib) ... 0.02 freq. 1113.70 E(vib) ... 0.01 freq. 1136.18 E(vib) ... 0.01 freq. 1142.79 E(vib) ... 0.01 freq. 1151.36 E(vib) ... 0.01 freq. 1170.01 E(vib) ... 0.01 freq. 1184.06 E(vib) ... 0.01 freq. 1189.06 E(vib) ... 0.01 freq. 1195.09 E(vib) ... 0.01 freq. 1213.53 E(vib) ... 0.01 freq. 1225.57 E(vib) ... 0.01 freq. 1236.24 E(vib) ... 0.01 freq. 1241.51 E(vib) ... 0.01 freq. 1247.25 E(vib) ... 0.01 freq. 1255.18 E(vib) ... 0.01 freq. 1278.58 E(vib) ... 0.01 freq. 1283.28 E(vib) ... 0.01 freq. 1299.50 E(vib) ... 0.01 freq. 1301.62 E(vib) ... 0.01 freq. 1311.54 E(vib) ... 0.01 freq. 1319.26 E(vib) ... 0.01 freq. 1327.14 E(vib) ... 0.01 freq. 1356.88 E(vib) ... 0.01 freq. 1363.08 E(vib) ... 0.01 freq. 1368.29 E(vib) ... 0.01 freq. 1374.96 E(vib) ... 0.01 freq. 1377.88 E(vib) ... 0.01 freq. 1383.59 E(vib) ... 0.00 freq. 1386.13 E(vib) ... 0.00 freq. 1388.48 E(vib) ... 0.00 freq. 1394.92 E(vib) ... 0.00 freq. 1399.12 E(vib) ... 0.00 freq. 1405.78 E(vib) ... 0.00 freq. 1410.83 E(vib) ... 0.00 freq. 1415.05 E(vib) ... 0.00 freq. 1419.19 E(vib) ... 0.00 freq. 1430.68 E(vib) ... 0.00 freq. 1440.65 E(vib) ... 0.00 freq. 1449.44 E(vib) ... 0.00 freq. 1450.75 E(vib) ... 0.00 freq. 1455.27 E(vib) ... 0.00 freq. 1458.90 E(vib) ... 0.00 freq. 1465.02 E(vib) ... 0.00 freq. 1467.37 E(vib) ... 0.00 freq. 1470.69 E(vib) ... 0.00 freq. 1474.66 E(vib) ... 0.00 freq. 1477.30 E(vib) ... 0.00 freq. 1477.93 E(vib) ... 0.00 freq. 1480.27 E(vib) ... 0.00 freq. 1482.08 E(vib) ... 0.00 freq. 1488.34 E(vib) ... 0.00 freq. 1492.72 E(vib) ... 0.00 freq. 1514.70 E(vib) ... 0.00 freq. 1752.15 E(vib) ... 0.00 freq. 2320.98 E(vib) ... 0.00 freq. 3019.27 E(vib) ... 0.00 freq. 3050.46 E(vib) ... 0.00 freq. 3056.11 E(vib) ... 0.00 freq. 3057.11 E(vib) ... 0.00 freq. 3058.61 E(vib) ... 0.00 freq. 3061.19 E(vib) ... 0.00 freq. 3061.72 E(vib) ... 0.00 freq. 3063.14 E(vib) ... 0.00 freq. 3071.55 E(vib) ... 0.00 freq. 3072.90 E(vib) ... 0.00 freq. 3076.91 E(vib) ... 0.00 freq. 3085.58 E(vib) ... 0.00 freq. 3090.69 E(vib) ... 0.00 freq. 3108.29 E(vib) ... 0.00 freq. 3126.21 E(vib) ... 0.00 freq. 3132.71 E(vib) ... 0.00 freq. 3136.64 E(vib) ... 0.00 freq. 3143.96 E(vib) ... 0.00 freq. 3147.32 E(vib) ... 0.00 freq. 3148.58 E(vib) ... 0.00 freq. 3151.93 E(vib) ... 0.00 freq. 3154.80 E(vib) ... 0.00 freq. 3156.14 E(vib) ... 0.00 freq. 3160.93 E(vib) ... 0.00 freq. 3162.34 E(vib) ... 0.00 freq. 3165.13 E(vib) ... 0.00 freq. 3167.13 E(vib) ... 0.00 freq. 3172.41 E(vib) ... 0.00 freq. 3175.94 E(vib) ... 0.00 freq. 3183.75 E(vib) ... 0.00 freq. 3185.33 E(vib) ... 0.00 freq. 3273.40 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -780.77214617 Eh Zero point energy ... 0.48803653 Eh 306.25 kcal/mol Thermal vibrational correction ... 0.01644233 Eh 10.32 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -780.26483477 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01927487 Eh 12.10 kcal/mol Non-thermal (ZPE) correction 0.48803653 Eh 306.25 kcal/mol ----------------------------------------------------------------------- Total correction 0.50731141 Eh 318.34 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -780.26483477 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -780.26389056 Eh Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.026390 0.006419 0.005914 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.02730694 Eh 17.14 kcal/mol Rotational entropy ... 0.01603214 Eh 10.06 kcal/mol Translational entropy ... 0.02029611 Eh 12.74 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.06363519 Eh 39.93 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12: non-linear molecules ----------------------------------- | sn= 1 | S(rot)= 0.01603214 Eh 10.06 kcal/mol| | sn= 2 | S(rot)= 0.01537769 Eh 9.65 kcal/mol| | sn= 3 | S(rot)= 0.01499485 Eh 9.41 kcal/mol| | sn= 4 | S(rot)= 0.01472323 Eh 9.24 kcal/mol| | sn= 5 | S(rot)= 0.01451254 Eh 9.11 kcal/mol| | sn= 6 | S(rot)= 0.01434040 Eh 9.00 kcal/mol| | sn= 7 | S(rot)= 0.01419485 Eh 8.91 kcal/mol| | sn= 8 | S(rot)= 0.01406877 Eh 8.83 kcal/mol| | sn= 9 | S(rot)= 0.01395757 Eh 8.76 kcal/mol| | sn=10 | S(rot)= 0.01385809 Eh 8.70 kcal/mol| | sn=11 | S(rot)= 0.01376810 Eh 8.64 kcal/mol| | sn=12 | S(rot)= 0.01368594 Eh 8.59 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.01016991 Eh 6.38 kcal/mol| | Cinfv | S(rot)= 0.01082436 Eh 6.79 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -780.26389056 Eh Total entropy correction ... -0.06363519 Eh -39.93 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -780.32752575 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.44462042 Eh 279.00 kcal/mol Maximum memory used throughout the entire PROP-calculation: 364.2 MB Actual Hessian File stored as 5_tsopt.007.hess ------------------------------------------------------------------------------ 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.772146171 Eh Current gradient norm .... 0.003819031 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Evaluating recalculated hessian .... (read) (Reading Exact Hessian)... InHessName: 5_tsopt.hess The file <5_tsopt.hess> is opened as a .hess file done done Projecting the Hessian .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.001611080 -0.001100451 0.000338292 0.002125554 0.002784594 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00161108 and components: 1. -0.00004599 2. 0.00096335 3. -0.00035155 4. 0.00003938 5. -0.00135128 6. -0.00228572 7. 0.02443019 8. -0.04981024 9. -0.02995730 10. -0.00060867 11. 0.00114465 12. 0.00114419 13. -0.00519861 14. -0.00632012 15. 0.02941847 16. 0.02985955 17. 0.02452905 18. 0.00244155 19. 0.00059985 20. 0.00360672 21. 0.00136539 22. -0.00104942 23. 0.00010895 24. -0.00000115 25. -0.00016429 26. -0.00018191 27. 0.00003713 28. 0.00009326 29. -0.00024349 30. 0.00050076 31. 0.00045204 32. -0.00123640 33. -0.00133914 34. 0.00041675 35. 0.00087344 36. 0.00532318 37. 0.00522210 38. 0.00052245 39. -0.00026659 40. 0.00064017 41. -0.00007243 42. -0.00008981 43. 0.00101652 44. 0.00057264 45. 0.00134883 46. 0.00063485 47. 0.00012182 48. -0.19716803 49. 0.46635161 50. -0.00297118 51. -0.00170712 52. 0.00068508 53. 0.00000267 54. -0.00222920 55. 0.00061918 56. -0.00017250 57. -0.00031899 58. 0.00005327 59. 0.00026502 60. 0.00183357 61. -0.00151283 62. -0.00029618 63. -0.00189598 64. 0.00168155 65. -0.00262651 66. 0.00193255 67. 0.00069353 68. 0.00018465 69. 0.00084636 70. -0.00011364 71. -0.00082890 72. -0.00094980 73. 0.00059749 74. 0.00043551 75. -0.00012658 76. 0.00001587 77. -0.00360838 78. 0.00165977 79. 0.00170450 80. 0.00065373 81. 0.00054564 82. -0.00091526 83. 0.00481596 84. -0.00159614 85. -0.00347233 86. 0.00073820 87. 0.01676811 88. -0.00785364 89. 0.01504165 90. -0.05133112 91. 0.02501987 92. -0.00155139 93. 0.01147522 94. -0.02250839 95. 0.00618604 96. 0.01129574 97. -0.00222448 98. -0.00383471 99. 0.00768221 100. -0.16876938 101. -0.04785699 102. 0.10362933 103. 0.01018005 104. -0.01950652 105. 0.00877860 106. 0.01640039 107. -0.01826881 108. -0.00682243 109. 0.00395984 110. -0.00779349 111. -0.00663893 112. 0.00575010 113. 0.00207007 114. -0.00039813 115. 0.00020306 116. -0.00075864 117. -0.00299073 118. -0.00140051 119. 0.00542396 120. 0.00162417 121. 0.00332965 122. -0.00584996 123. -0.00279556 124. -0.00047341 125. -0.00909270 126. 0.01464603 127. -0.00455382 128. 0.00304541 129. -0.00414491 130. 0.00038342 131. 0.00644426 132. -0.00271733 133. -0.00226588 134. 0.00224450 135. 0.00081317 136. 0.00038963 137. 0.00855633 138. -0.00244419 139. -0.00161254 140. -0.00549081 141. -0.00186252 142. -0.01207256 143. -0.04377178 144. 0.25801891 145. -0.00579476 146. -0.02178011 147. 0.00370594 148. -0.00519597 149. -0.01252986 150. 0.01809832 151. -0.00573911 152. 0.00312042 153. 0.01095314 154. -0.00544070 155. 0.00399718 156. -0.00658128 157. -0.00375752 158. 0.00012704 159. 0.00163614 160. 0.00594142 161. 0.00647062 162. -0.00222033 163. -0.00633527 164. -0.00458191 165. -0.00197698 166. -0.00353269 167. 0.00084348 168. -0.00077874 169. -0.00255652 170. 0.00730690 171. -0.08924952 172. 0.00103800 173. 0.00088370 174. 0.00006941 175. 0.00185229 176. 0.02504071 177. 0.02750938 178. 0.02303407 179. 0.02675952 180. 0.02579057 181. 0.00649425 182. 0.00567988 183. 0.00423626 184. 0.00327200 185. 0.00471562 186. 0.00505063 187. 0.01267944 188. 0.01162810 189. 0.01200074 190. 0.01018436 191. 0.01412318 192. 0.01344448 193. -0.00571455 194. -0.00409592 195. -0.00230387 196. -0.00447341 197. -0.00068525 198. -0.00106273 199. 0.03599094 200. -0.00876198 201. -0.01380969 202. -0.00791451 203. 0.04103865 204. 0.04188613 205. 0.04699311 206. 0.04639305 207. 0.04569337 208. 0.06126548 209. 0.03142100 210. 0.06066542 211. 0.02689467 212. 0.00596515 213. -0.05902414 214. -0.08990496 215. -0.11083448 216. 0.05777548 217. 0.05904748 218. -0.16167120 219. -0.04621211 220. 0.06382125 221. -0.15689743 222. -0.04143834 223. 0.00602320 224. 0.00718680 225. 0.00064709 226. 0.01048487 227. 0.01164847 228. -0.00381458 229. 0.02821366 230. 0.02304699 231. 0.02183442 232. 0.02006043 233. 0.02643966 234. 0.02127299 235. 0.05741194 236. 0.05436293 237. 0.06139919 238. 0.05922742 239. 0.05617840 240. 0.06321466 241. 0.00475820 242. 0.00531149 243. 0.00723020 244. 0.00112153 245. 0.00167482 246. 0.00359354 247. 0.01375212 248. 0.02798761 249. 0.02761134 250. 0.02203029 251. 0.03626578 252. 0.03588952 253. 0.02896007 254. 0.02185472 255. -0.20823153 256. -0.21533688 257. -0.22116443 258. -0.14833065 259. 0.02295443 260. -0.09558343 261. 0.01602717 262. 0.10129851 263. 0.27258360 264. 0.15404573 265. -0.22211957 266. -0.15849088 267. 0.07835372 268. -0.21358415 269. -0.14995547 270. 0.08688913 271. -0.03235354 272. -0.03854136 273. -0.04256124 274. -0.03312834 275. -0.03931616 276. -0.04333604 277. 0.01367527 278. 0.02524975 279. 0.02226081 280. 0.00402097 281. 0.01559545 282. 0.01260651 283. -0.02695537 284. 0.03170893 285. 0.02721248 286. -0.01632644 287. 0.04233785 288. 0.03784140 289. -0.01722574 290. -0.02525511 291. -0.01882339 292. -0.00623967 293. -0.00495704 294. -0.00211121 295. -0.00846083 296. -0.00717820 297. -0.02011437 298. -0.00433237 299. -0.01851672 300. -0.02654609 301. 0.01304275 302. -0.02688568 303. 0.04319477 304. 0.09038093 Lambda that maximizes along the TS mode: 0.00020151 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00024503 step = -0.05085542 In cycle 2: lambdaN = 0.00031238 step = -0.00055741 In cycle 3: lambdaN = 0.00029088 step = 0.00002150 In cycle 4: lambdaN = 0.00025876 step = 0.00003211 In cycle 5: lambdaN = 0.00022398 step = 0.00003478 In cycle 6: lambdaN = 0.00020422 step = 0.00001976 In cycle 7: lambdaN = 0.00020075 step = 0.00000347 In cycle 8: lambdaN = 0.00020067 step = 0.00000008 In cycle 9: lambdaN = 0.00020067 step = 0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0510 fct2 99990.0511 fct3 0.0000 lambda1 -0.0511 lambda2 -99990.0511 Using lambda anyway Hessian diagonal increased by 0.0013 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00031063 and components: 1. -0.00004599 2. 0.00096335 3. -0.00035155 4. 0.00003938 5. -0.00135128 6. -0.00228572 7. 0.02443019 8. -0.04981024 9. -0.02995730 10. -0.00060867 11. 0.00114465 12. 0.00114419 13. -0.00519861 14. -0.00632012 15. 0.02941847 16. 0.02985955 17. 0.02452905 18. 0.00244155 19. 0.00059985 20. 0.00360672 21. 0.00136539 22. -0.00104942 23. 0.00010895 24. -0.00000115 25. -0.00016429 26. -0.00018191 27. 0.00003713 28. 0.00009326 29. -0.00024349 30. 0.00050076 31. 0.00045204 32. -0.00123640 33. -0.00133914 34. 0.00041675 35. 0.00087344 36. 0.00532318 37. 0.00522210 38. 0.00052245 39. -0.00026659 40. 0.00064017 41. -0.00007243 42. -0.00008981 43. 0.00101652 44. 0.00057264 45. 0.00134883 46. 0.00063485 47. 0.00012182 48. -0.19716803 49. 0.46635161 50. -0.00297118 51. -0.00170712 52. 0.00068508 53. 0.00000267 54. -0.00222920 55. 0.00061918 56. -0.00017250 57. -0.00031899 58. 0.00005327 59. 0.00026502 60. 0.00183357 61. -0.00151283 62. -0.00029618 63. -0.00189598 64. 0.00168155 65. -0.00262651 66. 0.00193255 67. 0.00069353 68. 0.00018465 69. 0.00084636 70. -0.00011364 71. -0.00082890 72. -0.00094980 73. 0.00059749 74. 0.00043551 75. -0.00012658 76. 0.00001587 77. -0.00360838 78. 0.00165977 79. 0.00170450 80. 0.00065373 81. 0.00054564 82. -0.00091526 83. 0.00481596 84. -0.00159614 85. -0.00347233 86. 0.00073820 87. 0.01676811 88. -0.00785364 89. 0.01504165 90. -0.05133112 91. 0.02501987 92. -0.00155139 93. 0.01147522 94. -0.02250839 95. 0.00618604 96. 0.01129574 97. -0.00222448 98. -0.00383471 99. 0.00768221 100. -0.16876938 101. -0.04785699 102. 0.10362933 103. 0.01018005 104. -0.01950652 105. 0.00877860 106. 0.01640039 107. -0.01826881 108. -0.00682243 109. 0.00395984 110. -0.00779349 111. -0.00663893 112. 0.00575010 113. 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0.00088370 174. 0.00006941 175. 0.00185229 176. 0.02504071 177. 0.02750938 178. 0.02303407 179. 0.02675952 180. 0.02579057 181. 0.00649425 182. 0.00567988 183. 0.00423626 184. 0.00327200 185. 0.00471562 186. 0.00505063 187. 0.01267944 188. 0.01162810 189. 0.01200074 190. 0.01018436 191. 0.01412318 192. 0.01344448 193. -0.00571455 194. -0.00409592 195. -0.00230387 196. -0.00447341 197. -0.00068525 198. -0.00106273 199. 0.03599094 200. -0.00876198 201. -0.01380969 202. -0.00791451 203. 0.04103865 204. 0.04188613 205. 0.04699311 206. 0.04639305 207. 0.04569337 208. 0.06126548 209. 0.03142100 210. 0.06066542 211. 0.02689467 212. 0.00596515 213. -0.05902414 214. -0.08990496 215. -0.11083448 216. 0.05777548 217. 0.05904748 218. -0.16167120 219. -0.04621211 220. 0.06382125 221. -0.15689743 222. -0.04143834 223. 0.00602320 224. 0.00718680 225. 0.00064709 226. 0.01048487 227. 0.01164847 228. -0.00381458 229. 0.02821366 230. 0.02304699 231. 0.02183442 232. 0.02006043 233. 0.02643966 234. 0.02127299 235. 0.05741194 236. 0.05436293 237. 0.06139919 238. 0.05922742 239. 0.05617840 240. 0.06321466 241. 0.00475820 242. 0.00531149 243. 0.00723020 244. 0.00112153 245. 0.00167482 246. 0.00359354 247. 0.01375212 248. 0.02798761 249. 0.02761134 250. 0.02203029 251. 0.03626578 252. 0.03588952 253. 0.02896007 254. 0.02185472 255. -0.20823153 256. -0.21533688 257. -0.22116443 258. -0.14833065 259. 0.02295443 260. -0.09558343 261. 0.01602717 262. 0.10129851 263. 0.27258360 264. 0.15404573 265. -0.22211957 266. -0.15849088 267. 0.07835372 268. -0.21358415 269. -0.14995547 270. 0.08688913 271. -0.03235354 272. -0.03854136 273. -0.04256124 274. -0.03312834 275. -0.03931616 276. -0.04333604 277. 0.01367527 278. 0.02524975 279. 0.02226081 280. 0.00402097 281. 0.01559545 282. 0.01260651 283. -0.02695537 284. 0.03170893 285. 0.02721248 286. -0.01632644 287. 0.04233785 288. 0.03784140 289. -0.01722574 290. -0.02525511 291. -0.01882339 292. -0.00623967 293. -0.00495704 294. -0.00211121 295. -0.00846083 296. -0.00717820 297. -0.02011437 298. -0.00433237 299. -0.01851672 300. -0.02654609 301. 0.01304275 302. -0.02688568 303. 0.04319477 304. 0.09038093 Lambda that maximizes along the TS mode: 0.00046869 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00020094 step = 0.00020094 In cycle 2: lambdaN = -0.00059130 step = 0.00039036 In cycle 3: lambdaN = -0.00125117 step = 0.00065987 In cycle 4: lambdaN = -0.00195215 step = 0.00070098 In cycle 5: lambdaN = -0.00221139 step = 0.00025924 In cycle 6: lambdaN = -0.00222760 step = 0.00001622 In cycle 7: lambdaN = -0.00222765 step = 0.00000005 In cycle 8: lambdaN = -0.00222765 step = 0.00000000 Lambda that minimizes along all other modes: -0.00222765 Calculated stepsize too large ( 1.0440 > 0.1000). Scaled with 0.0958. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0057353933 Transforming coordinates: Iter 0: RMS(Cart)= 0.0188079428 RMS(Int)= 0.0057240143 done Storing new coordinates .... done The predicted energy change is .... 0.023314375 Previously predicted energy change .... 0.063743387 Actually observed energy change .... -0.000126235 Ratio of predicted to observed change .... 0.001980356 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001262346 0.0000050000 NO RMS gradient 0.0001632430 0.0001000000 NO MAX gradient 0.0011278487 0.0003000000 NO RMS step 0.0057353933 0.0020000000 NO MAX step 0.0287343235 0.0040000000 NO ........................................................ Max(Bonds) 0.0152 Max(Angles) 1.26 Max(Dihed) 1.65 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3313 0.000032 -0.0000 1.3313 2. B(C 2,C 1) 1.5190 -0.000079 -0.0005 1.5184 3. B(C 3,C 2) 1.5392 0.000022 0.0000 1.5392 4. B(C 4,C 2) 1.5387 -0.000008 -0.0004 1.5383 5. B(C 5,C 4) 1.5297 0.000001 -0.0001 1.5296 6. B(C 6,C 5) 1.5420 0.000030 -0.0001 1.5419 7. B(C 7,C 6) 1.5568 -0.000036 0.0010 1.5578 8. B(C 8,C 6) 1.5143 -0.000093 -0.0022 1.5121 9. B(C 9,C 8) 1.4995 -0.000236 -0.0013 1.4982 10. B(C 10,C 9) 1.5206 0.000027 -0.0000 1.5205 11. B(C 11,C 10) 1.5169 0.000134 0.0000 1.5169 12. B(C 12,C 11) 1.5388 -0.000129 0.0000 1.5388 13. B(C 13,C 12) 1.5403 -0.000071 -0.0003 1.5401 14. B(C 14,C 12) 1.5357 -0.000124 -0.0002 1.5355 15. B(C 15,C 8) 1.4271 0.000083 0.0013 1.4284 16. B(C 15,C 12) 1.5507 -0.000023 0.0015 1.5521 17. B(C 16,C 15) 1.5292 0.000282 0.0010 1.5302 18. B(C 17,C 16) 1.5247 -0.000074 0.0002 1.5249 19. B(C 18,C 17) 1.5212 0.000071 -0.0000 1.5212 20. B(C 18,C 6) 1.5496 0.000002 0.0002 1.5498 21. B(C 19,C 18) 1.5279 0.000005 0.0001 1.5279 22. B(C 19,C 2) 1.5401 0.000015 0.0001 1.5402 23. B(H 20,C 0) 1.0931 -0.000047 -0.0001 1.0929 24. B(H 21,C 0) 1.0910 -0.000004 -0.0000 1.0910 25. B(H 22,C 1) 1.0966 0.000006 -0.0000 1.0966 26. B(H 23,C 3) 1.0998 0.000011 0.0000 1.0998 27. B(H 24,C 3) 1.1007 -0.000014 -0.0000 1.1007 28. B(H 25,C 3) 1.0989 0.000010 -0.0000 1.0989 29. B(H 26,C 4) 1.0998 -0.000026 0.0000 1.0999 30. B(H 27,C 4) 1.1018 -0.000003 0.0001 1.1019 31. B(H 28,C 5) 1.0995 -0.000002 0.0000 1.0995 32. B(H 29,C 5) 1.1034 -0.000006 -0.0000 1.1034 33. B(H 30,C 7) 1.0988 -0.000002 -0.0001 1.0987 34. B(H 31,C 7) 1.0990 -0.000017 0.0000 1.0990 35. B(H 32,C 7) 1.0974 -0.000011 0.0001 1.0974 36. B(H 33,C 9) 1.1063 0.000038 0.0002 1.1065 37. B(H 34,C 9) 1.0980 -0.000002 0.0002 1.0982 38. B(H 35,C 10) 1.1033 0.000036 0.0000 1.1033 39. B(H 36,C 10) 1.0973 -0.000002 -0.0000 1.0973 40. B(H 37,C 11) 1.1032 0.000013 0.0000 1.1033 41. B(H 38,C 11) 1.0992 -0.000002 -0.0000 1.0992 42. B(H 39,C 13) 1.0972 -0.000016 0.0000 1.0972 43. B(H 40,C 13) 1.1010 0.000020 0.0000 1.1010 44. B(H 41,C 13) 1.0990 -0.000001 0.0000 1.0991 45. B(H 42,C 14) 1.0992 0.000033 0.0000 1.0992 46. B(H 43,C 14) 1.1009 0.000006 0.0000 1.1009 47. B(H 44,C 14) 1.0988 0.000016 0.0000 1.0988 48. B(H 45,C 15) 1.2246 -0.000767 -0.0085 1.2161 49. B(H 45,C 8) 1.4558 -0.000427 0.0152 1.4710 0.47 50. B(H 46,C 16) 1.1013 -0.000040 -0.0001 1.1011 51. B(H 47,C 16) 1.0952 -0.000083 -0.0000 1.0952 52. B(H 48,C 17) 1.1005 -0.000007 0.0000 1.1005 53. B(H 49,C 17) 1.0987 -0.000006 -0.0000 1.0986 54. B(H 50,C 18) 1.1072 -0.000016 -0.0001 1.1071 55. B(H 51,C 19) 1.1033 -0.000002 0.0000 1.1033 56. B(H 52,C 19) 1.1022 -0.000010 -0.0000 1.1022 57. A(H 20,C 0,H 21) 116.68 -0.000008 -0.00 116.68 58. A(C 1,C 0,H 21) 120.94 -0.000008 -0.03 120.91 59. A(C 1,C 0,H 20) 122.37 0.000016 0.03 122.40 60. A(C 2,C 1,H 22) 115.30 -0.000145 -0.12 115.18 61. A(C 0,C 1,C 2) 126.01 0.000162 0.13 126.14 62. A(C 0,C 1,H 22) 118.65 -0.000013 -0.01 118.64 63. A(C 4,C 2,C 19) 108.45 -0.000100 0.02 108.47 64. A(C 3,C 2,C 4) 110.66 -0.000057 0.01 110.67 65. A(C 1,C 2,C 4) 111.07 0.000145 0.08 111.16 66. A(C 1,C 2,C 3) 107.88 -0.000091 -0.07 107.81 67. A(C 3,C 2,C 19) 110.79 0.000171 -0.00 110.79 68. A(C 1,C 2,C 19) 107.97 -0.000063 -0.04 107.92 69. A(H 24,C 3,H 25) 108.04 0.000015 0.02 108.06 70. A(H 23,C 3,H 25) 107.61 -0.000000 0.01 107.62 71. A(H 23,C 3,H 24) 107.72 -0.000005 -0.02 107.69 72. A(C 2,C 3,H 23) 110.46 0.000001 0.00 110.46 73. A(C 2,C 3,H 25) 109.90 -0.000022 0.00 109.90 74. A(C 2,C 3,H 24) 112.94 0.000011 -0.01 112.93 75. A(C 5,C 4,H 26) 108.22 -0.000010 -0.02 108.20 76. A(C 2,C 4,H 27) 108.92 -0.000013 0.01 108.93 77. A(C 2,C 4,C 5) 113.65 0.000069 -0.02 113.62 78. A(C 2,C 4,H 26) 109.93 -0.000041 0.01 109.94 79. A(C 5,C 4,H 27) 109.78 0.000014 0.01 109.79 80. A(H 26,C 4,H 27) 106.08 -0.000026 0.02 106.10 81. A(C 6,C 5,H 28) 110.26 -0.000032 0.00 110.26 82. A(C 4,C 5,C 6) 112.21 -0.000034 0.02 112.23 83. A(C 4,C 5,H 28) 108.35 0.000038 0.02 108.37 84. A(C 4,C 5,H 29) 109.82 -0.000012 -0.01 109.81 85. A(C 6,C 5,H 29) 109.09 0.000019 -0.02 109.07 86. A(H 28,C 5,H 29) 106.97 0.000023 0.00 106.97 87. A(C 5,C 6,C 18) 108.80 -0.000020 0.08 108.88 88. A(C 7,C 6,C 18) 112.22 0.000034 -0.04 112.18 89. A(C 8,C 6,C 18) 110.97 0.000028 0.06 111.03 90. A(C 7,C 6,C 8) 101.61 -0.000127 -0.22 101.39 91. A(C 5,C 6,C 8) 113.35 0.000108 0.10 113.45 92. A(C 5,C 6,C 7) 109.81 -0.000026 -0.00 109.81 93. A(H 30,C 7,H 32) 107.65 -0.000031 0.06 107.71 94. A(C 6,C 7,H 32) 109.57 -0.000020 -0.11 109.46 95. A(H 30,C 7,H 31) 108.28 0.000006 0.03 108.31 96. A(C 6,C 7,H 31) 112.85 -0.000029 0.05 112.90 97. A(C 6,C 7,H 30) 110.62 0.000043 -0.01 110.61 98. A(H 31,C 7,H 32) 107.70 0.000031 -0.01 107.68 99. A(C 6,C 8,C 15) 121.18 0.000025 0.03 121.20 100. A(C 15,C 8,H 45) 50.26 -0.000248 -0.81 49.45 101. A(C 9,C 8,H 45) 103.48 -0.000029 -0.18 103.30 102. A(C 6,C 8,H 45) 114.12 0.000010 0.46 114.58 103. A(C 6,C 8,C 9) 118.54 0.000066 0.05 118.59 104. A(C 9,C 8,C 15) 120.28 -0.000094 -0.08 120.20 105. A(C 8,C 9,C 10) 114.39 0.000043 0.05 114.44 106. A(C 10,C 9,H 34) 111.64 0.000016 0.08 111.72 107. A(H 33,C 9,H 34) 105.35 -0.000011 -0.09 105.26 108. A(C 8,C 9,H 34) 108.66 0.000002 -0.02 108.64 109. A(C 10,C 9,H 33) 111.06 0.000041 0.01 111.07 110. A(C 8,C 9,H 33) 105.17 -0.000102 -0.06 105.11 111. A(C 9,C 10,C 11) 109.43 0.000022 -0.03 109.40 112. A(C 11,C 10,H 36) 111.30 0.000038 0.02 111.33 113. A(H 35,C 10,H 36) 106.23 -0.000019 0.01 106.24 114. A(C 9,C 10,H 36) 109.39 -0.000015 -0.00 109.39 115. A(C 11,C 10,H 35) 110.81 0.000018 -0.00 110.80 116. A(C 9,C 10,H 35) 109.63 -0.000046 -0.00 109.63 117. A(C 10,C 11,C 12) 112.79 -0.000039 -0.01 112.78 118. A(H 37,C 11,H 38) 106.55 0.000006 -0.01 106.55 119. A(C 12,C 11,H 38) 108.34 -0.000005 0.02 108.37 120. A(C 10,C 11,H 38) 111.32 0.000020 0.00 111.33 121. A(C 12,C 11,H 37) 109.02 -0.000010 0.02 109.04 122. A(C 10,C 11,H 37) 108.60 0.000030 -0.02 108.58 123. A(C 11,C 12,C 14) 110.73 0.000044 -0.02 110.70 124. A(C 11,C 12,C 13) 107.25 -0.000022 0.00 107.25 125. A(C 14,C 12,C 15) 109.58 0.000038 -0.05 109.53 126. A(C 13,C 12,C 15) 108.66 0.000028 0.09 108.75 127. A(C 11,C 12,C 15) 111.33 -0.000061 -0.02 111.30 128. A(C 13,C 12,C 14) 109.23 -0.000030 0.01 109.23 129. A(H 39,C 13,H 41) 107.20 -0.000035 -0.02 107.19 130. A(H 40,C 13,H 41) 107.61 0.000000 0.00 107.61 131. A(C 12,C 13,H 41) 108.12 0.000053 0.03 108.15 132. A(H 39,C 13,H 40) 109.02 0.000012 -0.01 109.01 133. A(C 12,C 13,H 40) 111.78 -0.000071 -0.01 111.77 134. A(C 12,C 13,H 39) 112.87 0.000040 0.00 112.87 135. A(H 43,C 14,H 44) 107.76 -0.000004 0.00 107.76 136. A(H 42,C 14,H 44) 107.45 -0.000015 -0.00 107.45 137. A(C 12,C 14,H 44) 109.42 0.000094 0.04 109.46 138. A(H 42,C 14,H 43) 108.34 0.000021 -0.01 108.33 139. A(C 12,C 14,H 43) 111.92 -0.000021 -0.00 111.91 140. A(C 12,C 14,H 42) 111.78 -0.000072 -0.02 111.75 141. A(C 16,C 15,H 45) 105.13 -0.000019 0.01 105.15 142. A(C 12,C 15,C 16) 116.10 -0.000101 -0.06 116.04 143. A(C 12,C 15,H 45) 108.31 0.000196 -0.26 108.04 144. A(C 8,C 15,H 45) 66.09 -0.000067 1.26 67.35 0.26 145. A(C 8,C 15,C 16) 121.08 -0.000013 -0.02 121.06 146. A(C 8,C 15,C 12) 121.93 0.000098 -0.10 121.83 147. A(H 46,C 16,H 47) 105.55 0.000095 0.01 105.56 148. A(C 15,C 16,C 17) 115.43 -0.000085 0.01 115.44 149. A(C 17,C 16,H 47) 110.49 -0.000064 -0.08 110.41 150. A(C 15,C 16,H 47) 107.92 0.000070 0.06 107.99 151. A(C 17,C 16,H 46) 109.78 -0.000124 -0.00 109.78 152. A(C 15,C 16,H 46) 107.14 0.000132 0.01 107.15 153. A(C 16,C 17,C 18) 110.98 -0.000028 0.09 111.07 154. A(C 18,C 17,H 49) 110.10 -0.000021 -0.03 110.07 155. A(C 16,C 17,H 49) 109.13 -0.000017 0.02 109.15 156. A(C 18,C 17,H 48) 109.64 0.000025 -0.05 109.59 157. A(H 48,C 17,H 49) 106.17 0.000006 -0.02 106.15 158. A(C 16,C 17,H 48) 110.71 0.000035 -0.01 110.70 159. A(C 6,C 18,C 17) 110.75 0.000055 0.01 110.76 160. A(C 19,C 18,H 50) 107.42 0.000007 0.04 107.46 161. A(C 17,C 18,H 50) 107.84 -0.000022 0.05 107.89 162. A(C 6,C 18,H 50) 106.14 -0.000017 -0.01 106.13 163. A(C 17,C 18,C 19) 112.20 -0.000042 -0.05 112.14 164. A(C 6,C 18,C 19) 112.15 0.000017 -0.02 112.13 165. A(H 51,C 19,H 52) 105.80 -0.000007 -0.01 105.79 166. A(C 18,C 19,H 52) 108.29 -0.000036 -0.02 108.27 167. A(C 2,C 19,H 52) 109.23 -0.000024 0.01 109.24 168. A(C 18,C 19,H 51) 109.54 0.000004 0.00 109.54 169. A(C 2,C 19,H 51) 109.20 0.000004 -0.02 109.19 170. A(C 2,C 19,C 18) 114.42 0.000054 0.03 114.46 171. A(C 8,H 45,C 15) 63.65 0.000315 -0.45 63.20 172. D(H 22,C 1,C 0,H 20) -179.77 -0.000034 -0.03 -179.80 173. D(C 2,C 1,C 0,H 21) 177.85 0.000073 -0.08 177.77 174. D(H 22,C 1,C 0,H 21) 0.18 -0.000040 -0.00 0.17 175. D(C 2,C 1,C 0,H 20) -2.10 0.000079 -0.11 -2.20 176. D(C 3,C 2,C 1,C 0) -84.97 0.001016 -1.65 -86.62 177. D(C 4,C 2,C 1,H 22) -145.79 0.001088 -1.65 -147.43 178. D(C 19,C 2,C 1,C 0) 155.25 0.000899 -1.65 153.61 179. D(C 4,C 2,C 1,C 0) 36.47 0.000975 -1.65 34.82 180. D(C 3,C 2,C 1,H 22) 92.77 0.001128 -1.65 91.13 181. D(H 24,C 3,C 2,C 19) -59.12 -0.000027 0.07 -59.05 182. D(H 24,C 3,C 2,C 4) 61.20 -0.000078 0.10 61.31 183. D(H 23,C 3,C 2,C 4) -178.10 -0.000076 0.07 -178.03 184. D(H 23,C 3,C 2,C 1) -56.40 0.000010 0.14 -56.26 185. D(H 24,C 3,C 2,C 1) -177.10 0.000007 0.17 -176.93 186. D(H 23,C 3,C 2,C 19) 61.57 -0.000025 0.04 61.62 187. D(H 26,C 4,C 2,C 19) 174.21 0.000050 -0.00 174.21 188. D(C 5,C 4,C 2,C 1) 171.25 -0.000008 0.05 171.30 189. D(H 26,C 4,C 2,C 3) 52.50 -0.000060 -0.02 52.48 190. D(H 26,C 4,C 2,C 1) -67.30 -0.000003 0.01 -67.29 191. D(C 5,C 4,C 2,C 19) 52.76 0.000045 0.04 52.80 192. D(C 5,C 4,C 2,C 3) -68.96 -0.000065 0.02 -68.93 193. D(H 28,C 5,C 4,H 27) -56.59 0.000001 -0.00 -56.59 194. D(H 28,C 5,C 4,H 26) 58.76 -0.000028 0.01 58.77 195. D(C 6,C 5,C 4,H 27) 65.39 -0.000035 0.02 65.41 196. D(H 28,C 5,C 4,C 2) -178.84 -0.000042 -0.01 -178.85 197. D(C 6,C 5,C 4,H 26) -179.27 -0.000064 0.04 -179.23 198. D(C 6,C 5,C 4,C 2) -56.86 -0.000077 0.02 -56.85 199. D(C 8,C 6,C 5,C 4) 179.09 0.000075 0.14 179.23 200. D(C 7,C 6,C 5,H 29) 170.03 -0.000011 -0.05 169.98 201. D(C 7,C 6,C 5,C 4) -68.04 -0.000035 -0.07 -68.12 202. D(C 7,C 6,C 5,H 28) 52.83 -0.000032 -0.04 52.80 203. D(C 8,C 6,C 5,H 29) 57.16 0.000099 0.16 57.32 204. D(C 8,C 6,C 5,H 28) -60.03 0.000079 0.17 -59.86 205. D(H 31,C 7,C 6,C 8) -44.79 0.000134 0.12 -44.67 206. D(H 31,C 7,C 6,C 5) -165.06 0.000089 0.11 -164.94 207. D(H 30,C 7,C 6,C 18) -164.72 0.000128 0.11 -164.61 208. D(H 30,C 7,C 6,C 8) 76.70 0.000152 0.18 76.88 209. D(H 31,C 7,C 6,C 18) 73.80 0.000110 0.04 73.84 210. D(H 30,C 7,C 6,C 5) -43.57 0.000107 0.18 -43.39 211. D(C 15,C 8,C 6,C 7) 94.21 0.000186 0.06 94.27 212. D(C 15,C 8,C 6,C 5) -148.04 0.000128 -0.02 -148.06 213. D(C 9,C 8,C 6,C 18) 153.80 -0.000056 -0.33 153.47 214. D(C 9,C 8,C 6,C 7) -86.71 -0.000073 -0.47 -87.18 215. D(C 9,C 8,C 6,C 5) 31.03 -0.000130 -0.55 30.48 216. D(C 15,C 8,C 6,C 18) -25.27 0.000203 0.20 -25.07 217. D(H 33,C 9,C 8,H 45) -164.38 0.000057 0.31 -164.07 218. D(H 33,C 9,C 8,C 15) -112.79 -0.000234 -0.72 -113.52 219. D(H 33,C 9,C 8,C 6) 68.12 0.000021 -0.20 67.93 220. D(C 10,C 9,C 8,H 45) -42.26 0.000063 0.32 -41.95 221. D(C 10,C 9,C 8,C 15) 9.32 -0.000228 -0.71 8.61 222. D(C 10,C 9,C 8,C 6) -169.76 0.000027 -0.19 -169.95 223. D(H 35,C 10,C 9,H 33) -166.83 0.000020 0.03 -166.80 224. D(H 35,C 10,C 9,C 8) 74.33 0.000092 0.05 74.38 225. D(C 11,C 10,C 9,H 34) -171.29 0.000036 -0.00 -171.29 226. D(C 11,C 10,C 9,H 33) 71.45 0.000013 0.05 71.50 227. D(C 11,C 10,C 9,C 8) -47.39 0.000086 0.08 -47.31 228. D(H 35,C 10,C 9,H 34) -49.57 0.000043 -0.02 -49.60 229. D(H 37,C 11,C 10,H 35) -178.05 0.000067 0.12 -177.93 230. D(H 37,C 11,C 10,C 9) -57.04 0.000035 0.10 -56.94 231. D(H 37,C 11,C 10,H 36) 63.98 0.000055 0.09 64.07 232. D(C 12,C 11,C 10,H 36) -175.06 0.000038 0.09 -174.97 233. D(C 12,C 11,C 10,H 35) -57.09 0.000050 0.12 -56.97 234. D(C 12,C 11,C 10,C 9) 63.92 0.000018 0.10 64.01 235. D(C 14,C 12,C 11,H 38) -41.26 0.000078 0.21 -41.05 236. D(C 14,C 12,C 11,H 37) -156.84 0.000079 0.19 -156.64 237. D(C 14,C 12,C 11,C 10) 82.45 0.000074 0.22 82.66 238. D(C 13,C 12,C 11,H 38) 77.83 0.000054 0.20 78.04 239. D(C 13,C 12,C 11,H 37) -37.75 0.000055 0.19 -37.56 240. D(C 13,C 12,C 11,C 10) -158.47 0.000050 0.21 -158.25 241. D(H 40,C 13,C 12,C 15) -48.23 0.000041 0.00 -48.23 242. D(H 40,C 13,C 12,C 14) -167.73 -0.000004 0.00 -167.73 243. D(H 40,C 13,C 12,C 11) 72.22 -0.000028 0.03 72.25 244. D(H 39,C 13,C 12,C 15) 75.10 0.000034 -0.02 75.08 245. D(H 39,C 13,C 12,C 14) -44.40 -0.000012 -0.02 -44.42 246. D(H 39,C 13,C 12,C 11) -164.45 -0.000035 0.01 -164.45 247. D(H 43,C 14,C 12,C 15) 66.99 0.000009 0.03 67.02 248. D(H 43,C 14,C 12,C 13) -174.08 0.000049 0.12 -173.97 249. D(H 43,C 14,C 12,C 11) -56.20 0.000030 0.11 -56.09 250. D(H 42,C 14,C 12,C 15) -54.74 0.000050 0.06 -54.68 251. D(H 42,C 14,C 12,C 13) 64.19 0.000089 0.15 64.33 252. D(H 42,C 14,C 12,C 11) -177.93 0.000070 0.14 -177.79 253. D(C 16,C 15,C 12,C 14) 68.28 -0.000103 0.27 68.54 254. D(C 16,C 15,C 12,C 13) -51.00 -0.000106 0.23 -50.77 255. D(C 8,C 15,C 12,C 14) -122.38 -0.000200 -0.86 -123.24 256. D(C 8,C 15,C 12,C 13) 118.34 -0.000203 -0.89 117.45 257. D(C 8,C 15,C 12,C 11) 0.45 -0.000158 -0.93 -0.48 258. D(C 16,C 15,C 8,H 45) -93.80 0.000057 -0.75 -94.55 259. D(C 16,C 15,C 8,C 9) -176.07 0.000187 0.00 -176.07 260. D(C 16,C 15,C 8,C 6) 2.98 -0.000074 -0.53 2.45 261. D(C 16,C 15,C 12,C 11) -168.89 -0.000061 0.19 -168.70 262. D(C 12,C 15,C 8,H 45) 97.38 0.000168 0.43 97.82 263. D(C 12,C 15,C 8,C 9) 15.11 0.000298 1.19 16.30 0.27 264. D(C 12,C 15,C 8,C 6) -165.84 0.000036 0.65 -165.18 265. D(H 46,C 16,C 15,H 45) 42.49 -0.000165 -0.82 41.67 266. D(H 46,C 16,C 15,C 12) -77.17 -0.000339 -0.46 -77.63 267. D(H 46,C 16,C 15,C 8) 113.39 -0.000255 0.66 114.05 268. D(C 17,C 16,C 15,H 45) -80.12 -0.000049 -0.83 -80.94 269. D(C 17,C 16,C 15,C 12) 160.22 -0.000223 -0.47 159.75 270. D(C 17,C 16,C 15,C 8) -9.22 -0.000139 0.65 -8.56 271. D(H 48,C 17,C 16,H 47) 38.93 0.000123 -0.40 38.52 272. D(H 48,C 17,C 16,H 46) 154.95 0.000128 -0.44 154.50 273. D(H 48,C 17,C 16,C 15) -83.86 0.000146 -0.43 -84.29 274. D(C 18,C 17,C 16,H 47) 160.92 0.000160 -0.41 160.51 275. D(C 18,C 17,C 16,H 46) -83.06 0.000165 -0.45 -83.52 276. D(C 18,C 17,C 16,C 15) 38.13 0.000183 -0.44 37.69 277. D(C 19,C 18,C 17,H 49) 51.34 -0.000090 0.16 51.49 278. D(C 19,C 18,C 17,H 48) -65.12 -0.000100 0.23 -64.89 279. D(C 19,C 18,C 17,C 16) 172.27 -0.000143 0.22 172.49 280. D(C 6,C 18,C 17,H 49) 177.50 -0.000056 0.09 177.59 281. D(C 6,C 18,C 17,H 48) 61.05 -0.000066 0.17 61.21 282. D(C 6,C 18,C 17,C 16) -61.57 -0.000109 0.15 -61.42 283. D(C 19,C 18,C 6,C 8) -179.45 -0.000103 -0.09 -179.54 284. D(C 19,C 18,C 6,C 7) 67.64 0.000016 0.17 67.80 285. D(C 19,C 18,C 6,C 5) -54.08 0.000040 0.14 -53.94 286. D(C 17,C 18,C 6,C 8) 54.36 -0.000104 -0.01 54.35 287. D(C 17,C 18,C 6,C 7) -58.55 0.000015 0.25 -58.30 288. D(C 17,C 18,C 6,C 5) 179.73 0.000039 0.22 179.95 289. D(C 2,C 19,C 18,H 50) -61.21 0.000007 -0.11 -61.32 290. D(C 2,C 19,C 18,C 17) -179.56 0.000054 -0.16 -179.72 291. D(C 2,C 19,C 18,C 6) 55.04 -0.000000 -0.11 54.92 292. D(H 51,C 19,C 2,C 4) 71.00 0.000058 -0.01 70.99 293. D(H 51,C 19,C 2,C 3) -167.36 0.000029 0.01 -167.35 294. D(H 51,C 19,C 2,C 1) -49.44 -0.000022 -0.10 -49.54 295. D(C 18,C 19,C 2,C 4) -52.18 0.000012 -0.02 -52.20 296. D(C 18,C 19,C 2,C 3) 69.46 -0.000017 0.00 69.46 297. D(H 51,C 19,C 18,C 6) -67.96 -0.000046 -0.12 -68.07 298. D(C 18,C 19,C 2,C 1) -172.62 -0.000068 -0.11 -172.73 299. D(H 51,C 19,C 18,H 50) 175.80 -0.000039 -0.11 175.68 300. D(H 51,C 19,C 18,C 17) 57.45 0.000008 -0.16 57.28 301. D(C 8,H 45,C 15,C 16) 117.72 -0.000012 0.06 117.78 302. D(C 8,H 45,C 15,C 12) -117.56 -0.000034 -0.15 -117.72 303. D(C 15,H 45,C 8,C 9) 118.36 -0.000057 0.18 118.54 304. D(C 15,H 45,C 8,C 6) -111.43 0.000013 0.42 -111.01 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 0.732 %) Internal coordinates : 0.000 s ( 0.015 %) B/P matrices and projection : 0.012 s ( 3.892 %) Hessian update/contruction : 0.274 s (90.077 %) Making the step : 0.012 s ( 3.983 %) Converting the step to Cartesian: 0.001 s ( 0.309 %) Storing new data : 0.000 s ( 0.017 %) Checking convergence : 0.000 s ( 0.015 %) Final printing : 0.003 s ( 0.960 %) Total time : 0.305 s Time for energy+gradient : 71.471 s Time for complete geometry iter : 1083.351 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 32 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.596878 -0.154860 -1.400321 C 4.522729 -0.934553 -1.297578 C 3.304922 -0.671500 -0.429572 C 3.593804 -1.239741 0.971455 C 2.993211 0.832827 -0.351556 C 1.661174 1.148237 0.331061 C 0.473064 0.445400 -0.355825 C 0.244289 1.056519 -1.770391 C -0.856593 0.723666 0.308342 C -1.053054 2.040727 0.995018 C -2.319955 2.131598 1.830820 C -3.493838 1.609434 1.024411 C -3.361902 0.115699 0.679429 C -4.259059 -0.151620 -0.543451 C -3.832856 -0.755974 1.852505 C -1.898661 -0.251661 0.314431 C -1.688370 -1.636086 -0.302619 C -0.392107 -1.814166 -1.085759 C 0.757157 -1.076851 -0.415191 C 2.101442 -1.386261 -1.072286 H 5.681918 0.797711 -0.871271 H 6.442397 -0.445057 -2.025777 H 4.504071 -1.879541 -1.853694 H 3.850569 -2.307260 0.907881 H 2.739541 -1.141457 1.658588 H 4.451581 -0.717287 1.417376 H 3.791920 1.353397 0.196899 H 2.998749 1.252356 -1.370435 H 1.516333 2.238087 0.321233 H 1.700654 0.838143 1.389243 H 0.317913 2.152171 -1.734861 H -0.732089 0.789749 -2.198646 H 1.019785 0.691895 -2.455933 H -1.057786 2.791912 0.182535 H -0.157096 2.263583 1.589702 H -2.193328 1.550527 2.760156 H -2.479122 3.172557 2.139169 H -3.563742 2.190073 0.088903 H -4.443302 1.759233 1.557543 H -4.451602 -1.219546 -0.705805 H -3.835096 0.280177 -1.463223 H -5.230886 0.330455 -0.367103 H -3.709408 -1.827235 1.639307 H -3.289818 -0.523042 2.781378 H -4.901551 -0.577414 2.035266 H -1.244136 -0.255792 1.338132 H -1.730631 -2.367867 0.519096 H -2.552185 -1.857724 -0.938318 H -0.509156 -1.453759 -2.119008 H -0.160299 -2.885488 -1.160349 H 0.814367 -1.420256 0.635786 H 2.056458 -1.128219 -2.144062 H 2.262700 -2.475917 -1.032631 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.576566 -0.292643 -2.646223 1 C 6.0000 0 12.011 8.546719 -1.766048 -2.452068 2 C 6.0000 0 12.011 6.245398 -1.268952 -0.811774 3 C 6.0000 0 12.011 6.791306 -2.342771 1.835783 4 C 6.0000 0 12.011 5.656350 1.573816 -0.664344 5 C 6.0000 0 12.011 3.139165 2.169853 0.625614 6 C 6.0000 0 12.011 0.893961 0.841683 -0.672412 7 C 6.0000 0 12.011 0.461638 1.996532 -3.345554 8 C 6.0000 0 12.011 -1.618727 1.367531 0.582683 9 C 6.0000 0 12.011 -1.989983 3.856415 1.880312 10 C 6.0000 0 12.011 -4.384079 4.028136 3.459748 11 C 6.0000 0 12.011 -6.602397 3.041390 1.935856 12 C 6.0000 0 12.011 -6.353073 0.218640 1.283934 13 C 6.0000 0 12.011 -8.048456 -0.286520 -1.026973 14 C 6.0000 0 12.011 -7.243048 -1.428584 3.500728 15 C 6.0000 0 12.011 -3.587949 -0.475571 0.594189 16 C 6.0000 0 12.011 -3.190556 -3.091755 -0.571867 17 C 6.0000 0 12.011 -0.740975 -3.428277 -2.051786 18 C 6.0000 0 12.011 1.430820 -2.034954 -0.784598 19 C 6.0000 0 12.011 3.971150 -2.619653 -2.026326 20 H 1.0000 0 1.008 10.737269 1.507456 -1.646464 21 H 1.0000 0 1.008 12.174365 -0.841036 -3.828164 22 H 1.0000 0 1.008 8.511460 -3.551817 -3.502975 23 H 1.0000 0 1.008 7.276521 -4.360090 1.715646 24 H 1.0000 0 1.008 5.176983 -2.157041 3.134277 25 H 1.0000 0 1.008 8.412270 -1.355476 2.678453 26 H 1.0000 0 1.008 7.165689 2.557550 0.372085 27 H 1.0000 0 1.008 5.666815 2.366610 -2.589747 28 H 1.0000 0 1.008 2.865455 4.229372 0.607042 29 H 1.0000 0 1.008 3.213770 1.583861 2.625288 30 H 1.0000 0 1.008 0.600768 4.067013 -3.278413 31 H 1.0000 0 1.008 -1.383448 1.492410 -4.154838 32 H 1.0000 0 1.008 1.927115 1.307492 -4.641042 33 H 1.0000 0 1.008 -1.998926 5.275949 0.344941 34 H 1.0000 0 1.008 -0.296869 4.277553 3.004101 35 H 1.0000 0 1.008 -4.144789 2.930072 5.215939 36 H 1.0000 0 1.008 -4.684862 5.995264 4.042444 37 H 1.0000 0 1.008 -6.734496 4.138638 0.168003 38 H 1.0000 0 1.008 -8.396624 3.324469 2.943329 39 H 1.0000 0 1.008 -8.412309 -2.304608 -1.333778 40 H 1.0000 0 1.008 -7.247280 0.529458 -2.765091 41 H 1.0000 0 1.008 -9.884942 0.624470 -0.693723 42 H 1.0000 0 1.008 -7.009764 -3.452973 3.097842 43 H 1.0000 0 1.008 -6.216855 -0.988406 5.256043 44 H 1.0000 0 1.008 -9.262589 -1.091155 3.846096 45 H 1.0000 0 1.008 -2.351077 -0.483378 2.528703 46 H 1.0000 0 1.008 -3.270419 -4.474620 0.980950 47 H 1.0000 0 1.008 -4.822931 -3.510590 -1.773163 48 H 1.0000 0 1.008 -0.962165 -2.747207 -4.004344 49 H 1.0000 0 1.008 -0.302921 -5.452783 -2.192741 50 H 1.0000 0 1.008 1.538931 -2.683894 1.201461 51 H 1.0000 0 1.008 3.886142 -2.132024 -4.051690 52 H 1.0000 0 1.008 4.275883 -4.678805 -1.951391 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331266764162 0.00000000 0.00000000 C 2 1 0 1.518447786771 126.14035237 0.00000000 C 3 2 1 1.539229178822 107.80868819 273.38082732 C 3 2 1 1.538262768450 111.15704153 34.83166765 C 5 3 2 1.529630886858 113.62483299 171.29458013 C 6 5 3 1.541881748352 112.22374294 303.15090585 C 7 6 5 1.557819447618 109.80757304 291.88318977 C 7 6 5 1.512130695690 113.45450740 179.23287618 C 9 7 6 1.498255737108 118.57934226 30.48419322 C 10 9 7 1.520479837076 114.43929481 190.05323424 C 11 10 9 1.516888959071 109.39082360 312.67861382 C 12 11 10 1.538722000422 112.76813841 64.00672981 C 13 12 11 1.540060025161 107.25216457 201.74622750 C 13 12 11 1.535487291432 110.70185941 82.66112206 C 9 7 6 1.427307260519 121.20593601 211.92696914 C 16 9 7 1.530230657816 121.07570703 2.47293850 C 17 16 9 1.524898785274 115.43998624 351.40218904 C 18 17 16 1.521217498162 111.05271202 37.70723889 C 19 18 17 1.527942867397 112.14549312 172.48654321 H 1 2 3 1.092939985517 122.40363479 357.82076830 H 1 2 3 1.091014429666 120.91499603 177.79714669 H 2 1 3 1.096638393758 118.63818593 182.35386730 H 4 3 2 1.099803382340 110.45900498 303.73098156 H 4 3 2 1.100716702215 112.92888696 183.06372876 H 4 3 2 1.098901900675 109.89733958 62.32602900 H 5 3 2 1.099877501863 109.93753534 292.70776126 H 5 3 2 1.101884957547 108.93059556 48.56833848 H 6 5 3 1.099476745396 108.36832156 181.15284762 H 6 5 3 1.103388303171 109.80806293 64.63561800 H 8 7 6 1.098696912077 110.60962841 316.60473658 H 8 7 6 1.099036570571 112.89700989 195.05631365 H 8 7 6 1.097412394051 109.45858170 75.12937876 H 10 9 7 1.106539804577 105.11746993 67.92711877 H 10 9 7 1.098204590498 108.63810959 315.65631799 H 11 10 9 1.103332675350 109.62767854 74.37625269 H 11 10 9 1.097274135827 109.39231676 190.49315987 H 12 11 10 1.103268725676 108.58130132 303.05300113 H 12 11 10 1.099158991879 111.32837525 186.06247173 H 14 13 12 1.097222992518 112.87131361 195.55370317 H 14 13 12 1.100987839288 111.77431974 72.24674835 H 14 13 12 1.099064229354 108.15352805 313.96577977 H 15 13 12 1.099223324895 111.75402996 182.21437948 H 15 13 12 1.100887251263 111.91293736 303.91289885 H 15 13 12 1.098815017329 109.45851939 63.30756309 H 16 9 7 1.215064549241 67.20933305 97.02609524 H 17 16 9 1.101138256433 107.16091811 114.01316659 H 17 16 9 1.095177450087 107.98463633 227.31494344 H 18 17 16 1.100544095239 110.70232275 275.71829924 H 18 17 16 1.098649352002 109.15367050 159.23700383 H 19 18 17 1.107136827745 107.88764631 54.34439531 H 20 19 18 1.103319660285 109.54368915 57.28462195 H 20 19 18 1.102237264836 108.26624455 302.37138535 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515729595458 0.00000000 0.00000000 C 2 1 0 2.869450465656 126.14035237 0.00000000 C 3 2 1 2.908721605313 107.80868819 273.38082732 C 3 2 1 2.906895354379 111.15704153 34.83166765 C 5 3 2 2.890583462149 113.62483299 171.29458013 C 6 5 3 2.913734235276 112.22374294 303.15090585 C 7 6 5 2.943852122095 109.80757304 291.88318977 C 7 6 5 2.857512893550 113.45450740 179.23287618 C 9 7 6 2.831293021710 118.57934226 30.48419322 C 10 9 7 2.873290484223 114.43929481 190.05323424 C 11 10 9 2.866504708213 109.39082360 312.67861382 C 12 11 10 2.907763177038 112.76813841 64.00672981 C 13 12 11 2.910291677354 107.25216457 201.74622750 C 13 12 11 2.901650462924 110.70185941 82.66112206 C 9 7 6 2.697219831339 121.20593601 211.92696914 C 16 9 7 2.891716865002 121.07570703 2.47293850 C 17 16 9 2.881641086117 115.43998624 351.40218904 C 18 17 16 2.874684461656 111.05271202 37.70723889 C 19 18 17 2.887393567659 112.14549312 172.48654321 H 1 2 3 2.065357253438 122.40363479 357.82076830 H 1 2 3 2.061718480225 120.91499603 177.79714669 H 2 1 3 2.072346232146 118.63818593 182.35386730 H 4 3 2 2.078327193783 110.45900498 303.73098156 H 4 3 2 2.080053118218 112.92888696 183.06372876 H 4 3 2 2.076623640320 109.89733958 62.32602900 H 5 3 2 2.078467259382 109.93753534 292.70776126 H 5 3 2 2.082260800852 108.93059556 48.56833848 H 6 5 3 2.077709939414 108.36832156 181.15284762 H 6 5 3 2.085101712365 109.80806293 64.63561800 H 8 7 6 2.076236268011 110.60962841 316.60473658 H 8 7 6 2.076878129543 112.89700989 195.05631365 H 8 7 6 2.073808880727 109.45858170 75.12937876 H 10 9 7 2.091057186934 105.11746993 67.92711877 H 10 9 7 2.075305915057 108.63810959 315.65631799 H 11 10 9 2.084996591019 109.62767854 74.37625269 H 11 10 9 2.073547610548 109.39231676 190.49315987 H 12 11 10 2.084875743648 108.58130132 303.05300113 H 12 11 10 2.077109472289 111.32837525 186.06247173 H 14 13 12 2.073450963701 112.87131361 195.55370317 H 14 13 12 2.080565493032 111.77431974 72.24674835 H 14 13 12 2.076930397068 108.15352805 313.96577977 H 15 13 12 2.077231044070 111.75402996 182.21437948 H 15 13 12 2.080375409213 111.91293736 303.91289885 H 15 13 12 2.076459454591 109.45851939 63.30756309 H 16 9 7 2.296139233101 67.20933305 97.02609524 H 17 16 9 2.080849740241 107.16091811 114.01316659 H 17 16 9 2.069585448711 107.98463633 227.31494344 H 18 17 16 2.079726938305 110.70232275 275.71829924 H 18 17 16 2.076146392494 109.15367050 159.23700383 H 19 18 17 2.092185397217 107.88764631 54.34439531 H 20 19 18 2.084971996110 109.54368915 57.28462195 H 20 19 18 2.082926565142 108.26624455 302.37138535 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19142 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43518 la=0 lb=0: 6649 shell pairs la=1 lb=0: 7311 shell pairs la=1 lb=1: 2043 shell pairs la=2 lb=0: 1947 shell pairs la=2 lb=1: 1048 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.021680015267 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.657e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.033 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554576 Total number of batches ... 8691 Average number of points per batch ... 63 Average number of grid points per atom ... 10464 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57822 Total number of batches ... 484 Average number of points per batch ... 119 Average number of grid points per atom ... 1091 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124926 Total number of batches ... 1004 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243086 Total number of batches ... 1926 Average number of points per batch ... 126 Average number of grid points per atom ... 4587 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.6 MB ************************************************************ * Program running with 16 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 -780.7714637912349644 0.00e+00 4.44e-05 1.81e-03 9.11e-03 0.700 5.5 2 -780.7716383474139548 -1.75e-04 4.02e-05 1.76e-03 7.54e-03 0.700 2.1 ***Turning on AO-DIIS*** 3 -780.7717859927633981 -1.48e-04 3.65e-05 1.69e-03 6.02e-03 0.700 2.0 4 -780.7719032775057713 -1.17e-04 9.75e-05 4.63e-03 4.55e-03 0.000 2.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7722408807285319 -3.38e-04 1.07e-05 4.03e-04 5.28e-04 2.2 *** Restarting incremental Fock matrix formation *** 6 -780.7722444161536259 -3.54e-06 6.82e-06 2.16e-04 9.59e-05 5.5 7 -780.7722452777461513 -8.62e-07 4.08e-06 1.55e-04 3.17e-05 2.9 8 -780.7722453914038852 -1.14e-07 1.37e-06 6.66e-05 1.11e-05 2.7 9 -780.7722454031982124 -1.18e-08 5.18e-07 2.21e-05 5.49e-06 2.4 10 -780.7722454080712851 -4.87e-09 1.65e-07 6.66e-06 2.32e-06 2.0 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.676 sec) Old exchange energy : -62.123847311 Eh New exchange energy : -62.123871427 Eh Exchange energy change after final integration : -0.000024116 Eh Total energy after final integration : -780.772269524 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77226952416549 Eh -21245.89357 eV Components: Nuclear Repulsion : 1735.02168001526661 Eh 47212.34014 eV Electronic Energy : -2515.79392542333790 Eh -68458.23306 eV One Electron Energy: -4479.07950849527424 Eh -121881.94978 eV Two Electron Energy: 1963.28558307193634 Eh 53423.71672 eV Virial components: Potential Energy : -1551.96751526326352 Eh -42231.18308 eV Kinetic Energy : 771.19524573909814 Eh 20985.28951 eV Virial Ratio : 2.01241841652679 DFT components: N(Alpha) : 75.999991955816 electrons N(Beta) : 75.999991955816 electrons N(Total) : 151.999983911632 electrons E(XC) : -58.013383292388 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.8731e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.6583e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6531e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 5.2798e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.3162e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.0672e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 38 sec Finished LeanSCF after 41.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 104.2 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1591, 0.0023, -0.0545) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.772269524165 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.1 sec) XC gradient ... done ( 5.2 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000624052 -0.000724542 0.001019222 2 C : -0.000232205 0.000461591 -0.000230472 3 C : 0.000372869 -0.000680918 0.000501824 4 C : 0.000450345 0.000717480 0.000223535 5 C : -0.000644001 -0.000154584 -0.000572992 6 C : 0.000023717 0.000090095 0.000029439 7 C : 0.000072765 -0.000186028 0.000415982 8 C : -0.000221437 -0.000078264 0.000007036 9 C : -0.000688213 -0.000128820 -0.000766015 10 C : 0.000003712 -0.000499213 0.000448743 11 C : -0.000046848 0.000069810 -0.000134162 12 C : 0.000000688 -0.000118574 -0.000065039 13 C : -0.000062894 -0.000047075 -0.000310143 14 C : 0.000018562 0.000143742 0.000067184 15 C : -0.000206593 0.000034009 -0.000236152 16 C : 0.001270798 0.000657076 0.002151848 17 C : -0.000455243 -0.000521240 0.000320221 18 C : -0.000304105 -0.000062356 -0.000354942 19 C : 0.000047901 0.000022162 0.000074077 20 C : 0.000066577 -0.000204415 0.000084632 21 H : 0.000030016 -0.000061696 -0.000037345 22 H : -0.000013044 0.000005147 -0.000007878 23 H : -0.000630225 0.000605343 -0.000925609 24 H : -0.000045253 -0.000023051 0.000009525 25 H : 0.000023207 0.000040706 -0.000001841 26 H : 0.000014563 0.000013487 -0.000007789 27 H : -0.000033732 0.000018966 -0.000031037 28 H : 0.000012058 -0.000016374 -0.000009331 29 H : -0.000027038 -0.000002864 0.000032067 30 H : 0.000032471 -0.000033567 -0.000021363 31 H : 0.000187346 -0.000011703 -0.000061791 32 H : -0.000059506 0.000126531 0.000088676 33 H : 0.000014823 -0.000001110 0.000022785 34 H : 0.000099331 0.000010481 -0.000068106 35 H : 0.000014834 -0.000030950 -0.000003722 36 H : 0.000102848 0.000024976 0.000033520 37 H : -0.000005662 -0.000016602 0.000049431 38 H : -0.000027567 -0.000064822 -0.000054948 39 H : 0.000026902 -0.000015399 0.000049523 40 H : -0.000009905 0.000010448 -0.000007782 41 H : 0.000030647 0.000014003 0.000009289 42 H : -0.000016750 -0.000030598 -0.000025278 43 H : 0.000094544 -0.000019360 0.000001057 44 H : -0.000024675 0.000045706 0.000017242 45 H : -0.000012876 -0.000035946 0.000039696 46 H : -0.000530602 0.000511548 -0.001828104 47 H : 0.000531860 0.000087205 0.000049839 48 H : 0.000103830 -0.000134036 0.000008167 49 H : 0.000000610 0.000225646 0.000088011 50 H : 0.000040209 0.000016101 -0.000061213 51 H : -0.000010860 0.000006917 -0.000015526 52 H : 0.000005814 -0.000063589 -0.000016938 53 H : -0.000008666 0.000008520 0.000012944 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0004786809 0.0002145211 0.0002624247 Norm of the Cartesian gradient ... 0.0045083288 RMS gradient ... 0.0003575337 MAX gradient ... 0.0021518484 ------- TIMINGS ------- Total SCF gradient time .... 23.131 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.149 sec ( 0.6%) RI-J Coulomb gradient .... 0.708 sec ( 3.1%) COSX gradient .... 17.121 sec ( 74.0%) XC gradient .... 5.151 sec ( 22.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 108.9 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.772269524 Eh Current gradient norm .... 0.004508329 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.001619776 -0.001075090 0.000382188 0.002125048 0.002783893 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00161978 and components: 1. 0.00057378 2. 0.00151671 3. -0.00036477 4. 0.00024020 5. -0.00152548 6. -0.00249827 7. 0.02451124 8. -0.04986879 9. -0.02948562 10. -0.00048594 11. 0.00119383 12. 0.00129290 13. -0.00485476 14. -0.00656941 15. 0.02966523 16. 0.02905054 17. 0.02424802 18. 0.00217770 19. 0.00061332 20. 0.00332014 21. 0.00151941 22. -0.00092306 23. 0.00012885 24. 0.00003977 25. 0.00058548 26. -0.00018742 27. 0.00003045 28. 0.00007092 29. -0.00019114 30. 0.00049235 31. 0.00041644 32. -0.00117178 33. -0.00141479 34. 0.00047821 35. 0.00076607 36. 0.00510192 37. 0.00519367 38. 0.00061030 39. -0.00023555 40. 0.00061988 41. -0.00007730 42. -0.00010395 43. 0.00114155 44. 0.00061992 45. 0.00137909 46. 0.00061545 47. 0.00015029 48. -0.19036551 49. 0.46226546 50. -0.00282823 51. -0.00174492 52. 0.00080553 53. 0.00000124 54. -0.00223442 55. 0.00054618 56. -0.00019566 57. 0.00012097 58. 0.00071921 59. -0.00084150 60. 0.00242164 61. -0.00397767 62. 0.00158651 63. -0.00162587 64. 0.00168157 65. -0.00403732 66. 0.00246355 67. 0.00073739 68. 0.00074512 69. 0.00055532 70. -0.00013892 71. -0.00079728 72. -0.00100171 73. 0.00066349 74. 0.00068816 75. 0.00041013 76. -0.00015478 77. -0.00291790 78. 0.00110658 79. 0.00115588 80. 0.00065056 81. 0.00104963 82. -0.00144683 83. 0.00453017 84. -0.00122174 85. -0.00354064 86. 0.00077443 87. 0.01612833 88. -0.00727135 89. 0.01542047 90. -0.05171815 91. 0.02490422 92. -0.00137255 93. 0.01140767 94. -0.02202217 95. 0.00603077 96. 0.01131039 97. -0.00256910 98. -0.00377529 99. 0.00830913 100. -0.16516697 101. -0.04890369 102. 0.10403324 103. 0.01015003 104. -0.02029573 105. 0.00804914 106. 0.01635676 107. -0.01767530 108. -0.00681595 109. 0.00326498 110. -0.00677791 111. -0.00708662 112. 0.00566511 113. 0.00220884 114. -0.00029681 115. 0.00023091 116. -0.00046719 117. -0.00305734 118. -0.00159674 119. 0.00534726 120. 0.00188692 121. 0.00339177 122. -0.00584626 123. -0.00279255 124. -0.00023494 125. -0.00949887 126. 0.01365214 127. -0.00377568 128. 0.00340861 129. -0.00416672 130. 0.00031614 131. 0.00647248 132. -0.00273506 133. -0.00230327 134. 0.00235235 135. 0.00113045 136. 0.00071408 137. 0.00848479 138. -0.00211776 139. -0.00235778 140. -0.00558406 141. -0.00185042 142. -0.01208856 143. -0.04193357 144. 0.25540803 145. -0.00646459 146. -0.02213374 147. 0.00374572 148. -0.00604118 149. -0.01152173 150. 0.01857114 151. -0.00603324 152. 0.00277535 153. 0.00982132 154. -0.00532517 155. 0.00387035 156. -0.00573329 157. -0.00373848 158. 0.00044908 159. 0.00197042 160. 0.00608651 161. 0.00565386 162. -0.00250274 163. -0.00569199 164. -0.00470763 165. -0.00203799 166. -0.00322133 167. 0.00077322 168. -0.00091982 169. -0.00243471 170. 0.00715241 171. -0.09024106 172. 0.00188115 173. 0.00192755 174. 0.00089393 175. 0.00291477 176. 0.03286527 177. 0.03505053 178. 0.03018341 179. 0.03405603 180. 0.03385977 181. 0.00559648 182. 0.00515113 183. 0.00388459 184. 0.00152207 185. 0.00278860 186. 0.00432994 187. 0.01178044 188. 0.00998883 189. 0.01087128 190. 0.00931196 191. 0.01245731 192. 0.01154815 193. -0.00583667 194. -0.00421829 195. -0.00232995 196. -0.00444959 197. -0.00071157 198. -0.00094287 199. 0.03767252 200. -0.00759705 201. -0.01257009 202. -0.00704516 203. 0.04264556 204. 0.04319745 205. 0.04789718 206. 0.04753781 207. 0.04670365 208. 0.06173446 209. 0.03286638 210. 0.06137508 211. 0.02971623 212. 0.00869243 213. -0.05354163 214. -0.08377615 215. -0.10479995 216. 0.05995075 217. 0.06011804 218. -0.15688173 219. -0.04478108 220. 0.06429291 221. -0.15270687 222. -0.04060622 223. 0.00223575 224. 0.00309233 225. -0.00281098 226. 0.00676133 227. 0.00761791 228. -0.00733656 229. 0.02776452 230. 0.02268687 231. 0.02124637 232. 0.01951181 233. 0.02602995 234. 0.02095231 235. 0.06113111 236. 0.05832097 237. 0.06535282 238. 0.06353218 239. 0.06072203 240. 0.06775388 241. 0.00735232 242. 0.00876861 243. 0.01034129 244. 0.00374522 245. 0.00516151 246. 0.00673419 247. 0.01472565 248. 0.02772637 249. 0.02786620 250. 0.02318199 251. 0.03618270 252. 0.03632253 253. 0.02411021 254. 0.01739882 255. -0.21228989 256. -0.21900128 257. -0.22496344 258. -0.14679916 259. 0.02348852 260. -0.09160312 261. 0.01143665 262. 0.10204930 263. 0.27233698 264. 0.15724534 265. -0.22950488 266. -0.16821230 267. 0.06793721 268. -0.21975938 269. -0.15846680 270. 0.07768271 271. -0.02424860 272. -0.02996676 273. -0.03526676 274. -0.02449825 275. -0.03021641 276. -0.03551641 277. 0.01180174 278. 0.02277985 279. 0.01956373 280. 0.00274172 281. 0.01371983 282. 0.01050371 283. -0.02902159 284. 0.02953726 285. 0.02487950 286. -0.01941364 287. 0.03914521 288. 0.03448745 289. -0.01632675 290. -0.02381596 291. -0.01824870 292. -0.00472717 293. -0.00324012 294. 0.00061638 295. -0.00674715 296. -0.00526010 297. -0.01948033 298. -0.00140360 299. -0.01755839 300. -0.02504759 301. 0.01319508 302. -0.02569803 303. 0.04354034 304. 0.09019981 Lambda that maximizes along the TS mode: 0.00016900 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00026932 step = -0.05080577 In cycle 2: lambdaN = 0.00026805 step = -0.00053738 In cycle 3: lambdaN = 0.00022870 step = 0.00003936 In cycle 4: lambdaN = 0.00021295 step = 0.00001574 In cycle 5: lambdaN = 0.00021148 step = 0.00000148 In cycle 6: lambdaN = 0.00021147 step = 0.00000001 In cycle 7: lambdaN = 0.00021147 step = 0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0509 fct2 99990.0511 fct3 0.0000 lambda1 -0.0511 lambda2 -99990.0511 Using lambda anyway Hessian diagonal increased by 0.0013 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00034469 and components: 1. 0.00057378 2. 0.00151671 3. -0.00036477 4. 0.00024020 5. -0.00152548 6. -0.00249827 7. 0.02451124 8. -0.04986879 9. -0.02948562 10. -0.00048594 11. 0.00119383 12. 0.00129290 13. -0.00485476 14. -0.00656941 15. 0.02966523 16. 0.02905054 17. 0.02424802 18. 0.00217770 19. 0.00061332 20. 0.00332014 21. 0.00151941 22. -0.00092306 23. 0.00012885 24. 0.00003977 25. 0.00058548 26. -0.00018742 27. 0.00003045 28. 0.00007092 29. -0.00019114 30. 0.00049235 31. 0.00041644 32. -0.00117178 33. -0.00141479 34. 0.00047821 35. 0.00076607 36. 0.00510192 37. 0.00519367 38. 0.00061030 39. -0.00023555 40. 0.00061988 41. -0.00007730 42. -0.00010395 43. 0.00114155 44. 0.00061992 45. 0.00137909 46. 0.00061545 47. 0.00015029 48. -0.19036551 49. 0.46226546 50. -0.00282823 51. -0.00174492 52. 0.00080553 53. 0.00000124 54. -0.00223442 55. 0.00054618 56. -0.00019566 57. 0.00012097 58. 0.00071921 59. -0.00084150 60. 0.00242164 61. -0.00397767 62. 0.00158651 63. -0.00162587 64. 0.00168157 65. -0.00403732 66. 0.00246355 67. 0.00073739 68. 0.00074512 69. 0.00055532 70. -0.00013892 71. -0.00079728 72. -0.00100171 73. 0.00066349 74. 0.00068816 75. 0.00041013 76. -0.00015478 77. -0.00291790 78. 0.00110658 79. 0.00115588 80. 0.00065056 81. 0.00104963 82. -0.00144683 83. 0.00453017 84. -0.00122174 85. -0.00354064 86. 0.00077443 87. 0.01612833 88. -0.00727135 89. 0.01542047 90. -0.05171815 91. 0.02490422 92. -0.00137255 93. 0.01140767 94. -0.02202217 95. 0.00603077 96. 0.01131039 97. -0.00256910 98. -0.00377529 99. 0.00830913 100. -0.16516697 101. -0.04890369 102. 0.10403324 103. 0.01015003 104. -0.02029573 105. 0.00804914 106. 0.01635676 107. -0.01767530 108. -0.00681595 109. 0.00326498 110. -0.00677791 111. -0.00708662 112. 0.00566511 113. 0.00220884 114. -0.00029681 115. 0.00023091 116. -0.00046719 117. -0.00305734 118. -0.00159674 119. 0.00534726 120. 0.00188692 121. 0.00339177 122. -0.00584626 123. -0.00279255 124. -0.00023494 125. -0.00949887 126. 0.01365214 127. -0.00377568 128. 0.00340861 129. -0.00416672 130. 0.00031614 131. 0.00647248 132. -0.00273506 133. -0.00230327 134. 0.00235235 135. 0.00113045 136. 0.00071408 137. 0.00848479 138. -0.00211776 139. -0.00235778 140. -0.00558406 141. -0.00185042 142. -0.01208856 143. -0.04193357 144. 0.25540803 145. -0.00646459 146. -0.02213374 147. 0.00374572 148. -0.00604118 149. -0.01152173 150. 0.01857114 151. -0.00603324 152. 0.00277535 153. 0.00982132 154. -0.00532517 155. 0.00387035 156. -0.00573329 157. -0.00373848 158. 0.00044908 159. 0.00197042 160. 0.00608651 161. 0.00565386 162. -0.00250274 163. -0.00569199 164. -0.00470763 165. -0.00203799 166. -0.00322133 167. 0.00077322 168. -0.00091982 169. -0.00243471 170. 0.00715241 171. -0.09024106 172. 0.00188115 173. 0.00192755 174. 0.00089393 175. 0.00291477 176. 0.03286527 177. 0.03505053 178. 0.03018341 179. 0.03405603 180. 0.03385977 181. 0.00559648 182. 0.00515113 183. 0.00388459 184. 0.00152207 185. 0.00278860 186. 0.00432994 187. 0.01178044 188. 0.00998883 189. 0.01087128 190. 0.00931196 191. 0.01245731 192. 0.01154815 193. -0.00583667 194. -0.00421829 195. -0.00232995 196. -0.00444959 197. -0.00071157 198. -0.00094287 199. 0.03767252 200. -0.00759705 201. -0.01257009 202. -0.00704516 203. 0.04264556 204. 0.04319745 205. 0.04789718 206. 0.04753781 207. 0.04670365 208. 0.06173446 209. 0.03286638 210. 0.06137508 211. 0.02971623 212. 0.00869243 213. -0.05354163 214. -0.08377615 215. -0.10479995 216. 0.05995075 217. 0.06011804 218. -0.15688173 219. -0.04478108 220. 0.06429291 221. -0.15270687 222. -0.04060622 223. 0.00223575 224. 0.00309233 225. -0.00281098 226. 0.00676133 227. 0.00761791 228. -0.00733656 229. 0.02776452 230. 0.02268687 231. 0.02124637 232. 0.01951181 233. 0.02602995 234. 0.02095231 235. 0.06113111 236. 0.05832097 237. 0.06535282 238. 0.06353218 239. 0.06072203 240. 0.06775388 241. 0.00735232 242. 0.00876861 243. 0.01034129 244. 0.00374522 245. 0.00516151 246. 0.00673419 247. 0.01472565 248. 0.02772637 249. 0.02786620 250. 0.02318199 251. 0.03618270 252. 0.03632253 253. 0.02411021 254. 0.01739882 255. -0.21228989 256. -0.21900128 257. -0.22496344 258. -0.14679916 259. 0.02348852 260. -0.09160312 261. 0.01143665 262. 0.10204930 263. 0.27233698 264. 0.15724534 265. -0.22950488 266. -0.16821230 267. 0.06793721 268. -0.21975938 269. -0.15846680 270. 0.07768271 271. -0.02424860 272. -0.02996676 273. -0.03526676 274. -0.02449825 275. -0.03021641 276. -0.03551641 277. 0.01180174 278. 0.02277985 279. 0.01956373 280. 0.00274172 281. 0.01371983 282. 0.01050371 283. -0.02902159 284. 0.02953726 285. 0.02487950 286. -0.01941364 287. 0.03914521 288. 0.03448745 289. -0.01632675 290. -0.02381596 291. -0.01824870 292. -0.00472717 293. -0.00324012 294. 0.00061638 295. -0.00674715 296. -0.00526010 297. -0.01948033 298. -0.00140360 299. -0.01755839 300. -0.02504759 301. 0.01319508 302. -0.02569803 303. 0.04354034 304. 0.09019981 Lambda that maximizes along the TS mode: 0.00040385 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00020157 step = 0.00020157 In cycle 2: lambdaN = -0.00059491 step = 0.00039334 In cycle 3: lambdaN = -0.00126569 step = 0.00067078 In cycle 4: lambdaN = -0.00199016 step = 0.00072447 In cycle 5: lambdaN = -0.00226510 step = 0.00027494 In cycle 6: lambdaN = -0.00228296 step = 0.00001786 In cycle 7: lambdaN = -0.00228302 step = 0.00000006 In cycle 8: lambdaN = -0.00228302 step = 0.00000000 Lambda that minimizes along all other modes: -0.00228302 Calculated stepsize too large ( 1.0233 > 0.1000). Scaled with 0.0977. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0057353933 Transforming coordinates: Iter 0: RMS(Cart)= 0.0191754087 RMS(Int)= 0.3602210177 done Storing new coordinates .... done The predicted energy change is .... 0.020239373 Previously predicted energy change .... 0.023314375 Actually observed energy change .... -0.000123353 Ratio of predicted to observed change .... 0.005290844 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001233527 0.0000050000 NO RMS gradient 0.0001843919 0.0001000000 NO MAX gradient 0.0012089327 0.0003000000 NO RMS step 0.0057353933 0.0020000000 NO MAX step 0.0293176974 0.0040000000 NO ........................................................ Max(Bonds) 0.0155 Max(Angles) 1.24 Max(Dihed) 1.68 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3313 -0.000016 0.0001 1.3313 2. B(C 2,C 1) 1.5184 -0.000124 -0.0005 1.5179 3. B(C 3,C 2) 1.5392 0.000011 0.0000 1.5393 4. B(C 4,C 2) 1.5383 -0.000024 -0.0004 1.5379 5. B(C 5,C 4) 1.5296 0.000004 -0.0001 1.5295 6. B(C 6,C 5) 1.5419 0.000036 -0.0001 1.5418 7. B(C 7,C 6) 1.5578 -0.000028 0.0010 1.5588 8. B(C 8,C 6) 1.5121 -0.000147 -0.0022 1.5100 9. B(C 9,C 8) 1.4983 -0.000281 -0.0013 1.4970 10. B(C 10,C 9) 1.5205 -0.000026 -0.0000 1.5205 11. B(C 11,C 10) 1.5169 0.000065 0.0000 1.5169 12. B(C 12,C 11) 1.5387 -0.000188 0.0001 1.5388 13. B(C 13,C 12) 1.5401 -0.000069 -0.0002 1.5398 14. B(C 14,C 12) 1.5355 -0.000107 -0.0002 1.5353 15. B(C 15,C 8) 1.4273 -0.000437 0.0014 1.4287 16. B(C 15,C 12) 1.5522 -0.000008 0.0014 1.5536 17. B(C 16,C 15) 1.5302 0.000336 0.0009 1.5312 18. B(C 17,C 16) 1.5249 -0.000132 0.0002 1.5251 19. B(C 18,C 17) 1.5212 0.000025 -0.0000 1.5212 20. B(C 18,C 6) 1.5497 -0.000053 0.0001 1.5498 21. B(C 19,C 18) 1.5279 -0.000003 0.0001 1.5280 22. B(C 19,C 2) 1.5402 0.000034 0.0001 1.5404 23. B(H 20,C 0) 1.0929 -0.000069 -0.0001 1.0928 24. B(H 21,C 0) 1.0910 -0.000007 -0.0000 1.0910 25. B(H 22,C 1) 1.0966 -0.000041 0.0001 1.0967 26. B(H 23,C 3) 1.0998 0.000014 0.0000 1.0998 27. B(H 24,C 3) 1.1007 -0.000016 -0.0000 1.1007 28. B(H 25,C 3) 1.0989 0.000012 -0.0000 1.0989 29. B(H 26,C 4) 1.0999 -0.000030 0.0000 1.0999 30. B(H 27,C 4) 1.1019 0.000000 0.0001 1.1019 31. B(H 28,C 5) 1.0995 -0.000001 0.0000 1.0995 32. B(H 29,C 5) 1.1034 -0.000008 -0.0000 1.1033 33. B(H 30,C 7) 1.0987 0.000001 -0.0001 1.0986 34. B(H 31,C 7) 1.0990 -0.000014 0.0000 1.0991 35. B(H 32,C 7) 1.0974 -0.000004 0.0000 1.0975 36. B(H 33,C 9) 1.1065 0.000054 0.0002 1.1068 37. B(H 34,C 9) 1.0982 0.000005 0.0002 1.0984 38. B(H 35,C 10) 1.1033 0.000030 0.0000 1.1033 39. B(H 36,C 10) 1.0973 -0.000002 -0.0000 1.0973 40. B(H 37,C 11) 1.1033 0.000013 0.0000 1.1033 41. B(H 38,C 11) 1.0992 -0.000001 -0.0000 1.0992 42. B(H 39,C 13) 1.0972 -0.000009 0.0000 1.0972 43. B(H 40,C 13) 1.1010 0.000012 0.0000 1.1010 44. B(H 41,C 13) 1.0991 -0.000002 0.0000 1.0991 45. B(H 42,C 14) 1.0992 0.000030 0.0001 1.0993 46. B(H 43,C 14) 1.1009 0.000010 0.0000 1.1009 47. B(H 44,C 14) 1.0988 0.000014 0.0000 1.0988 48. B(H 45,C 15) 1.2151 -0.001209 -0.0077 1.2073 49. B(H 45,C 8) 1.4731 -0.000892 0.0155 1.4886 0.46 50. B(H 46,C 16) 1.1011 -0.000044 -0.0001 1.1010 51. B(H 47,C 16) 1.0952 -0.000058 -0.0000 1.0951 52. B(H 48,C 17) 1.1005 -0.000006 0.0000 1.1006 53. B(H 49,C 17) 1.0986 -0.000005 -0.0000 1.0986 54. B(H 50,C 18) 1.1071 -0.000019 -0.0001 1.1070 55. B(H 51,C 19) 1.1033 0.000003 0.0000 1.1033 56. B(H 52,C 19) 1.1022 -0.000010 -0.0000 1.1022 57. A(H 20,C 0,H 21) 116.68 -0.000020 0.00 116.68 58. A(C 1,C 0,H 21) 120.91 -0.000027 -0.02 120.89 59. A(C 1,C 0,H 20) 122.40 0.000047 0.02 122.42 60. A(C 2,C 1,H 22) 115.18 -0.000226 -0.12 115.07 61. A(C 0,C 1,C 2) 126.14 0.000307 0.11 126.25 62. A(C 0,C 1,H 22) 118.64 -0.000077 0.01 118.65 63. A(C 4,C 2,C 19) 108.46 -0.000114 0.02 108.48 64. A(C 3,C 2,C 4) 110.66 -0.000078 0.01 110.68 65. A(C 1,C 2,C 4) 111.16 0.000204 0.07 111.23 66. A(C 1,C 2,C 3) 107.81 -0.000116 -0.07 107.74 67. A(C 3,C 2,C 19) 110.80 0.000205 -0.00 110.80 68. A(C 1,C 2,C 19) 107.92 -0.000096 -0.04 107.88 69. A(H 24,C 3,H 25) 108.06 0.000016 0.01 108.08 70. A(H 23,C 3,H 25) 107.62 0.000003 0.01 107.63 71. A(H 23,C 3,H 24) 107.69 -0.000002 -0.02 107.67 72. A(C 2,C 3,H 23) 110.46 0.000007 0.00 110.46 73. A(C 2,C 3,H 25) 109.90 -0.000016 0.00 109.90 74. A(C 2,C 3,H 24) 112.93 -0.000006 -0.01 112.92 75. A(C 5,C 4,H 26) 108.19 -0.000021 -0.02 108.18 76. A(C 2,C 4,H 27) 108.93 -0.000019 0.01 108.94 77. A(C 2,C 4,C 5) 113.62 0.000079 -0.02 113.61 78. A(C 2,C 4,H 26) 109.94 -0.000036 0.00 109.94 79. A(C 5,C 4,H 27) 109.79 0.000016 0.01 109.79 80. A(H 26,C 4,H 27) 106.10 -0.000026 0.02 106.12 81. A(C 6,C 5,H 28) 110.26 -0.000034 0.01 110.27 82. A(C 4,C 5,C 6) 112.22 -0.000035 0.01 112.24 83. A(C 4,C 5,H 28) 108.37 0.000039 0.02 108.38 84. A(C 4,C 5,H 29) 109.81 -0.000006 -0.01 109.80 85. A(C 6,C 5,H 29) 109.07 0.000014 -0.02 109.05 86. A(H 28,C 5,H 29) 106.97 0.000025 0.00 106.97 87. A(C 5,C 6,C 18) 108.88 -0.000025 0.07 108.95 88. A(C 7,C 6,C 18) 112.18 0.000012 -0.03 112.15 89. A(C 8,C 6,C 18) 111.03 0.000050 0.06 111.09 90. A(C 7,C 6,C 8) 101.39 -0.000123 -0.22 101.17 91. A(C 5,C 6,C 8) 113.45 0.000094 0.10 113.56 92. A(C 5,C 6,C 7) 109.81 -0.000012 -0.00 109.81 93. A(H 30,C 7,H 32) 107.71 -0.000013 0.06 107.77 94. A(C 6,C 7,H 32) 109.46 -0.000040 -0.10 109.35 95. A(H 30,C 7,H 31) 108.31 0.000004 0.03 108.34 96. A(C 6,C 7,H 31) 112.90 -0.000021 0.05 112.95 97. A(C 6,C 7,H 30) 110.61 0.000043 -0.01 110.60 98. A(H 31,C 7,H 32) 107.68 0.000027 -0.01 107.67 99. A(C 6,C 8,C 15) 121.21 0.000043 0.03 121.24 100. A(C 15,C 8,H 45) 49.50 -0.000257 -0.77 48.73 101. A(C 9,C 8,H 45) 103.27 -0.000018 -0.18 103.09 102. A(C 6,C 8,H 45) 114.58 0.000025 0.46 115.05 103. A(C 6,C 8,C 9) 118.58 0.000032 0.05 118.63 104. A(C 9,C 8,C 15) 120.20 -0.000080 -0.09 120.11 105. A(C 8,C 9,C 10) 114.44 0.000079 0.05 114.48 106. A(C 10,C 9,H 34) 111.71 0.000013 0.08 111.79 107. A(H 33,C 9,H 34) 105.27 -0.000009 -0.08 105.19 108. A(C 8,C 9,H 34) 108.64 -0.000019 -0.02 108.62 109. A(C 10,C 9,H 33) 111.07 0.000032 0.01 111.08 110. A(C 8,C 9,H 33) 105.12 -0.000109 -0.05 105.07 111. A(C 9,C 10,C 11) 109.39 -0.000040 -0.03 109.36 112. A(C 11,C 10,H 36) 111.33 0.000039 0.02 111.35 113. A(H 35,C 10,H 36) 106.23 -0.000028 0.01 106.25 114. A(C 9,C 10,H 36) 109.39 0.000023 -0.00 109.39 115. A(C 11,C 10,H 35) 110.81 0.000054 -0.00 110.81 116. A(C 9,C 10,H 35) 109.63 -0.000049 0.00 109.63 117. A(C 10,C 11,C 12) 112.77 -0.000093 -0.01 112.75 118. A(H 37,C 11,H 38) 106.55 0.000012 -0.01 106.54 119. A(C 12,C 11,H 38) 108.37 0.000009 0.02 108.39 120. A(C 10,C 11,H 38) 111.33 0.000029 0.01 111.33 121. A(C 12,C 11,H 37) 109.04 -0.000009 0.02 109.06 122. A(C 10,C 11,H 37) 108.58 0.000057 -0.02 108.56 123. A(C 11,C 12,C 14) 110.70 0.000039 -0.02 110.68 124. A(C 11,C 12,C 13) 107.25 -0.000015 0.00 107.26 125. A(C 14,C 12,C 15) 109.54 0.000053 -0.05 109.49 126. A(C 13,C 12,C 15) 108.75 0.000012 0.08 108.83 127. A(C 11,C 12,C 15) 111.30 -0.000059 -0.02 111.29 128. A(C 13,C 12,C 14) 109.23 -0.000032 0.01 109.24 129. A(H 39,C 13,H 41) 107.19 -0.000039 -0.02 107.17 130. A(H 40,C 13,H 41) 107.61 0.000004 0.00 107.61 131. A(C 12,C 13,H 41) 108.15 0.000061 0.03 108.18 132. A(H 39,C 13,H 40) 109.01 0.000013 -0.01 108.99 133. A(C 12,C 13,H 40) 111.77 -0.000063 -0.01 111.77 134. A(C 12,C 13,H 39) 112.87 0.000024 0.00 112.87 135. A(H 43,C 14,H 44) 107.76 -0.000006 0.01 107.77 136. A(H 42,C 14,H 44) 107.45 -0.000021 0.00 107.45 137. A(C 12,C 14,H 44) 109.46 0.000094 0.03 109.49 138. A(H 42,C 14,H 43) 108.33 0.000017 -0.01 108.32 139. A(C 12,C 14,H 43) 111.91 -0.000013 -0.01 111.90 140. A(C 12,C 14,H 42) 111.75 -0.000069 -0.02 111.73 141. A(C 16,C 15,H 45) 105.23 0.000009 0.01 105.23 142. A(C 12,C 15,C 16) 116.01 -0.000198 -0.06 115.95 143. A(C 12,C 15,H 45) 108.09 0.000186 -0.25 107.84 144. A(C 8,C 15,H 45) 67.21 -0.000032 1.24 68.45 0.26 145. A(C 8,C 15,C 16) 121.08 0.000042 -0.03 121.05 146. A(C 8,C 15,C 12) 121.84 0.000135 -0.11 121.73 147. A(H 46,C 16,H 47) 105.57 0.000091 0.01 105.58 148. A(C 15,C 16,C 17) 115.44 -0.000093 0.00 115.44 149. A(C 17,C 16,H 47) 110.41 -0.000085 -0.07 110.34 150. A(C 15,C 16,H 47) 107.98 0.000081 0.07 108.05 151. A(C 17,C 16,H 46) 109.77 -0.000123 -0.00 109.77 152. A(C 15,C 16,H 46) 107.16 0.000154 0.00 107.16 153. A(C 16,C 17,C 18) 111.05 -0.000091 0.08 111.13 154. A(C 18,C 17,H 49) 110.07 -0.000007 -0.03 110.04 155. A(C 16,C 17,H 49) 109.15 0.000021 0.02 109.17 156. A(C 18,C 17,H 48) 109.60 0.000047 -0.04 109.56 157. A(H 48,C 17,H 49) 106.14 -0.000000 -0.02 106.12 158. A(C 16,C 17,H 48) 110.70 0.000034 -0.00 110.70 159. A(C 6,C 18,C 17) 110.76 0.000018 0.01 110.78 160. A(C 19,C 18,H 50) 107.46 0.000006 0.04 107.49 161. A(C 17,C 18,H 50) 107.89 -0.000003 0.04 107.93 162. A(C 6,C 18,H 50) 106.13 -0.000026 -0.01 106.12 163. A(C 17,C 18,C 19) 112.15 -0.000041 -0.05 112.10 164. A(C 6,C 18,C 19) 112.13 0.000044 -0.03 112.10 165. A(H 51,C 19,H 52) 105.79 -0.000005 -0.01 105.78 166. A(C 18,C 19,H 52) 108.27 -0.000039 -0.02 108.25 167. A(C 2,C 19,H 52) 109.23 -0.000020 0.01 109.24 168. A(C 18,C 19,H 51) 109.54 0.000016 -0.00 109.54 169. A(C 2,C 19,H 51) 109.19 0.000001 -0.02 109.17 170. A(C 2,C 19,C 18) 114.46 0.000043 0.03 114.49 171. A(C 8,H 45,C 15) 63.29 0.000289 -0.47 62.82 172. D(H 22,C 1,C 0,H 20) -179.83 -0.000046 -0.02 -179.85 173. D(C 2,C 1,C 0,H 21) 177.80 0.000071 -0.07 177.72 174. D(H 22,C 1,C 0,H 21) 0.15 -0.000048 0.01 0.16 175. D(C 2,C 1,C 0,H 20) -2.18 0.000073 -0.10 -2.28 176. D(C 3,C 2,C 1,C 0) -86.62 0.001050 -1.68 -88.30 177. D(C 4,C 2,C 1,H 22) -147.45 0.001122 -1.68 -149.13 178. D(C 19,C 2,C 1,C 0) 153.65 0.000924 -1.68 151.97 179. D(C 4,C 2,C 1,C 0) 34.83 0.001004 -1.68 33.15 180. D(C 3,C 2,C 1,H 22) 91.10 0.001168 -1.68 89.42 181. D(H 24,C 3,C 2,C 19) -59.04 -0.000033 0.07 -58.98 182. D(H 24,C 3,C 2,C 4) 61.31 -0.000093 0.10 61.41 183. D(H 23,C 3,C 2,C 4) -178.03 -0.000095 0.07 -177.96 184. D(H 23,C 3,C 2,C 1) -56.27 0.000034 0.13 -56.14 185. D(H 24,C 3,C 2,C 1) -176.94 0.000036 0.15 -176.78 186. D(H 23,C 3,C 2,C 19) 61.62 -0.000035 0.04 61.66 187. D(H 26,C 4,C 2,C 19) 174.21 0.000053 -0.01 174.20 188. D(C 5,C 4,C 2,C 1) 171.29 -0.000016 0.03 171.33 189. D(H 26,C 4,C 2,C 3) 52.47 -0.000078 -0.03 52.44 190. D(H 26,C 4,C 2,C 1) -67.29 -0.000015 -0.00 -67.29 191. D(C 5,C 4,C 2,C 19) 52.80 0.000052 0.02 52.82 192. D(C 5,C 4,C 2,C 3) -68.94 -0.000079 0.00 -68.94 193. D(H 28,C 5,C 4,H 27) -56.59 0.000005 -0.01 -56.60 194. D(H 28,C 5,C 4,H 26) 58.77 -0.000029 0.01 58.78 195. D(C 6,C 5,C 4,H 27) 65.41 -0.000034 0.02 65.42 196. D(H 28,C 5,C 4,C 2) -178.85 -0.000038 -0.01 -178.85 197. D(C 6,C 5,C 4,H 26) -179.23 -0.000068 0.04 -179.19 198. D(C 6,C 5,C 4,C 2) -56.85 -0.000077 0.02 -56.83 199. D(C 8,C 6,C 5,C 4) 179.23 0.000071 0.15 179.39 200. D(C 7,C 6,C 5,H 29) 169.98 -0.000014 -0.04 169.94 201. D(C 7,C 6,C 5,C 4) -68.12 -0.000034 -0.06 -68.18 202. D(C 7,C 6,C 5,H 28) 52.79 -0.000032 -0.03 52.77 203. D(C 8,C 6,C 5,H 29) 57.33 0.000091 0.18 57.50 204. D(C 8,C 6,C 5,H 28) -59.86 0.000073 0.18 -59.67 205. D(H 31,C 7,C 6,C 8) -44.67 0.000115 0.12 -44.55 206. D(H 31,C 7,C 6,C 5) -164.94 0.000078 0.13 -164.82 207. D(H 30,C 7,C 6,C 18) -164.61 0.000131 0.12 -164.49 208. D(H 30,C 7,C 6,C 8) 76.88 0.000137 0.19 77.06 209. D(H 31,C 7,C 6,C 18) 73.84 0.000109 0.06 73.90 210. D(H 30,C 7,C 6,C 5) -43.40 0.000100 0.19 -43.21 211. D(C 15,C 8,C 6,C 7) 94.27 0.000174 0.09 94.35 212. D(C 15,C 8,C 6,C 5) -148.07 0.000130 0.00 -148.07 213. D(C 9,C 8,C 6,C 18) 153.48 -0.000055 -0.28 153.20 214. D(C 9,C 8,C 6,C 7) -87.18 -0.000086 -0.41 -87.59 215. D(C 9,C 8,C 6,C 5) 30.48 -0.000131 -0.50 29.99 216. D(C 15,C 8,C 6,C 18) -25.07 0.000205 0.22 -24.86 217. D(H 33,C 9,C 8,H 45) -164.10 0.000064 0.31 -163.79 218. D(H 33,C 9,C 8,C 15) -113.50 -0.000232 -0.68 -114.18 219. D(H 33,C 9,C 8,C 6) 67.93 0.000023 -0.19 67.74 220. D(C 10,C 9,C 8,H 45) -41.98 0.000075 0.32 -41.66 221. D(C 10,C 9,C 8,C 15) 8.63 -0.000222 -0.67 7.95 222. D(C 10,C 9,C 8,C 6) -169.95 0.000034 -0.18 -170.13 223. D(H 35,C 10,C 9,H 33) -166.80 0.000016 -0.00 -166.81 224. D(H 35,C 10,C 9,C 8) 74.38 0.000080 0.02 74.40 225. D(C 11,C 10,C 9,H 34) -171.30 0.000024 -0.03 -171.33 226. D(C 11,C 10,C 9,H 33) 71.50 0.000007 0.02 71.52 227. D(C 11,C 10,C 9,C 8) -47.32 0.000071 0.04 -47.28 228. D(H 35,C 10,C 9,H 34) -49.60 0.000033 -0.05 -49.65 229. D(H 37,C 11,C 10,H 35) -177.93 0.000072 0.11 -177.81 230. D(H 37,C 11,C 10,C 9) -56.95 0.000019 0.09 -56.85 231. D(H 37,C 11,C 10,H 36) 64.07 0.000046 0.08 64.16 232. D(C 12,C 11,C 10,H 36) -174.98 0.000014 0.08 -174.89 233. D(C 12,C 11,C 10,H 35) -56.97 0.000040 0.11 -56.86 234. D(C 12,C 11,C 10,C 9) 64.01 -0.000014 0.09 64.10 235. D(C 14,C 12,C 11,H 38) -41.05 0.000078 0.24 -40.81 236. D(C 14,C 12,C 11,H 37) -156.65 0.000064 0.22 -156.42 237. D(C 14,C 12,C 11,C 10) 82.66 0.000058 0.25 82.91 238. D(C 13,C 12,C 11,H 38) 78.04 0.000052 0.24 78.27 239. D(C 13,C 12,C 11,H 37) -37.56 0.000038 0.23 -37.34 240. D(C 13,C 12,C 11,C 10) -158.25 0.000032 0.25 -158.00 241. D(H 40,C 13,C 12,C 15) -48.23 0.000043 0.03 -48.20 242. D(H 40,C 13,C 12,C 14) -167.73 -0.000009 0.03 -167.69 243. D(H 40,C 13,C 12,C 11) 72.25 -0.000030 0.05 72.30 244. D(H 39,C 13,C 12,C 15) 75.08 0.000030 0.01 75.09 245. D(H 39,C 13,C 12,C 14) -44.42 -0.000022 0.01 -44.41 246. D(H 39,C 13,C 12,C 11) -164.45 -0.000043 0.03 -164.41 247. D(H 43,C 14,C 12,C 15) 67.02 0.000014 0.04 67.06 248. D(H 43,C 14,C 12,C 13) -173.97 0.000041 0.11 -173.86 249. D(H 43,C 14,C 12,C 11) -56.09 0.000026 0.11 -55.98 250. D(H 42,C 14,C 12,C 15) -54.68 0.000051 0.07 -54.61 251. D(H 42,C 14,C 12,C 13) 64.33 0.000078 0.15 64.48 252. D(H 42,C 14,C 12,C 11) -177.79 0.000063 0.14 -177.64 253. D(C 16,C 15,C 12,C 14) 68.53 -0.000083 0.23 68.76 254. D(C 16,C 15,C 12,C 13) -50.78 -0.000082 0.20 -50.58 255. D(C 8,C 15,C 12,C 14) -123.23 -0.000192 -0.88 -124.11 256. D(C 8,C 15,C 12,C 13) 117.46 -0.000191 -0.91 116.55 257. D(C 8,C 15,C 12,C 11) -0.47 -0.000145 -0.96 -1.43 258. D(C 16,C 15,C 8,H 45) -94.55 0.000023 -0.73 -95.28 259. D(C 16,C 15,C 8,C 9) -176.06 0.000158 0.01 -176.06 260. D(C 16,C 15,C 8,C 6) 2.47 -0.000105 -0.50 1.97 261. D(C 16,C 15,C 12,C 11) -168.72 -0.000036 0.15 -168.57 262. D(C 12,C 15,C 8,H 45) 97.79 0.000164 0.44 98.23 263. D(C 12,C 15,C 8,C 9) 16.28 0.000299 1.18 17.46 0.27 264. D(C 12,C 15,C 8,C 6) -165.18 0.000036 0.67 -164.51 265. D(H 46,C 16,C 15,H 45) 41.75 -0.000198 -0.88 40.87 266. D(H 46,C 16,C 15,C 12) -77.64 -0.000322 -0.54 -78.18 267. D(H 46,C 16,C 15,C 8) 114.01 -0.000226 0.57 114.59 268. D(C 17,C 16,C 15,H 45) -80.86 -0.000093 -0.88 -81.73 269. D(C 17,C 16,C 15,C 12) 159.75 -0.000218 -0.54 159.21 270. D(C 17,C 16,C 15,C 8) -8.60 -0.000122 0.58 -8.02 271. D(H 48,C 17,C 16,H 47) 38.53 0.000125 -0.34 38.19 272. D(H 48,C 17,C 16,H 46) 154.51 0.000114 -0.37 154.14 273. D(H 48,C 17,C 16,C 15) -84.28 0.000155 -0.37 -84.65 274. D(C 18,C 17,C 16,H 47) 160.52 0.000145 -0.34 160.18 275. D(C 18,C 17,C 16,H 46) -83.50 0.000134 -0.37 -83.88 276. D(C 18,C 17,C 16,C 15) 37.71 0.000175 -0.37 37.33 277. D(C 19,C 18,C 17,H 49) 51.49 -0.000088 0.14 51.63 278. D(C 19,C 18,C 17,H 48) -64.89 -0.000111 0.21 -64.67 279. D(C 19,C 18,C 17,C 16) 172.49 -0.000125 0.19 172.68 280. D(C 6,C 18,C 17,H 49) 177.60 -0.000046 0.08 177.68 281. D(C 6,C 18,C 17,H 48) 61.22 -0.000069 0.15 61.37 282. D(C 6,C 18,C 17,C 16) -61.41 -0.000084 0.13 -61.28 283. D(C 19,C 18,C 6,C 8) -179.54 -0.000093 -0.11 -179.65 284. D(C 19,C 18,C 6,C 7) 67.80 0.000020 0.15 67.95 285. D(C 19,C 18,C 6,C 5) -53.94 0.000044 0.12 -53.82 286. D(C 17,C 18,C 6,C 8) 54.35 -0.000088 -0.03 54.32 287. D(C 17,C 18,C 6,C 7) -58.31 0.000026 0.22 -58.09 288. D(C 17,C 18,C 6,C 5) 179.95 0.000049 0.19 180.14 289. D(C 2,C 19,C 18,H 50) -61.32 0.000009 -0.10 -61.42 290. D(C 2,C 19,C 18,C 17) -179.72 0.000033 -0.15 -179.87 291. D(C 2,C 19,C 18,C 6) 54.93 0.000006 -0.11 54.82 292. D(H 51,C 19,C 2,C 4) 70.99 0.000069 0.01 71.00 293. D(H 51,C 19,C 2,C 3) -167.35 0.000027 0.03 -167.32 294. D(H 51,C 19,C 2,C 1) -49.53 -0.000054 -0.07 -49.60 295. D(C 18,C 19,C 2,C 4) -52.20 0.000017 -0.00 -52.20 296. D(C 18,C 19,C 2,C 3) 69.46 -0.000026 0.02 69.48 297. D(H 51,C 19,C 18,C 6) -68.07 -0.000039 -0.11 -68.18 298. D(C 18,C 19,C 2,C 1) -172.72 -0.000107 -0.08 -172.80 299. D(H 51,C 19,C 18,H 50) 175.68 -0.000035 -0.11 175.58 300. D(H 51,C 19,C 18,C 17) 57.28 -0.000012 -0.15 57.13 301. D(C 8,H 45,C 15,C 16) 117.77 0.000040 0.07 117.83 302. D(C 8,H 45,C 15,C 12) -117.69 -0.000087 -0.14 -117.83 303. D(C 15,H 45,C 8,C 9) 118.57 -0.000041 0.18 118.74 304. D(C 15,H 45,C 8,C 6) -111.01 0.000004 0.42 -110.59 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 6.862 %) Internal coordinates : 0.000 s ( 0.145 %) B/P matrices and projection : 0.012 s (36.384 %) Hessian update/contruction : 0.002 s ( 5.471 %) Making the step : 0.013 s (39.207 %) Converting the step to Cartesian: 0.001 s ( 2.675 %) Storing new data : 0.000 s ( 0.142 %) Checking convergence : 0.000 s ( 0.145 %) Final printing : 0.003 s ( 8.956 %) Total time : 0.032 s Time for energy+gradient : 73.423 s Time for complete geometry iter : 73.670 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 33 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.583660 -0.142546 -1.430014 C 4.522558 -0.935592 -1.297494 C 3.307030 -0.670564 -0.427779 C 3.600543 -1.235922 0.973497 C 2.993870 0.833171 -0.351802 C 1.663409 1.147946 0.333927 C 0.474334 0.442112 -0.347914 C 0.239395 1.051462 -1.763332 C -0.853566 0.720858 0.314684 C -1.048435 2.034481 1.005665 C -2.318292 2.127106 1.836636 C -3.490140 1.611790 1.022883 C -3.362064 0.118327 0.675317 C -4.248634 -0.141719 -0.556528 C -3.848347 -0.753378 1.841793 C -1.895316 -0.255430 0.325246 C -1.687444 -1.639164 -0.296588 C -0.389647 -1.818323 -1.077216 C 0.759269 -1.080036 -0.407170 C 2.102927 -1.388274 -1.066333 H 5.657921 0.825558 -0.928494 H 6.428725 -0.437140 -2.054022 H 4.514209 -1.895652 -1.827571 H 3.859588 -2.302979 0.911074 H 2.747473 -1.138898 1.662284 H 4.458025 -0.710660 1.416652 H 3.793223 1.355679 0.193936 H 2.996096 1.250916 -1.371495 H 1.516829 2.237564 0.322848 H 1.706373 0.839516 1.392416 H 0.314415 2.147018 -1.729762 H -0.738660 0.784661 -2.187770 H 1.012145 0.683801 -2.450419 H -1.046964 2.788776 0.195744 H -0.153106 2.252411 1.603505 H -2.197665 1.542093 2.764308 H -2.474886 3.167538 2.148043 H -3.552443 2.195067 0.088445 H -4.441837 1.764545 1.551167 H -4.445169 -1.208277 -0.723080 H -3.813308 0.289581 -1.471267 H -5.219810 0.344869 -0.389038 H -3.725614 -1.824668 1.628072 H -3.314273 -0.523623 2.776660 H -4.918395 -0.572141 2.013733 H -1.261435 -0.269077 1.351589 H -1.733714 -2.373781 0.522202 H -2.549432 -1.856729 -0.936085 H -0.505037 -1.459827 -2.111341 H -0.157261 -2.889640 -1.150018 H 0.817772 -1.422876 0.643820 H 2.055369 -1.132304 -2.138509 H 2.265734 -2.477628 -1.025102 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.551588 -0.269372 -2.702334 1 C 6.0000 0 12.011 8.546395 -1.768013 -2.451909 2 C 6.0000 0 12.011 6.249381 -1.267183 -0.808386 3 C 6.0000 0 12.011 6.804039 -2.335555 1.839643 4 C 6.0000 0 12.011 5.657594 1.574465 -0.664810 5 C 6.0000 0 12.011 3.143388 2.169304 0.631031 6 C 6.0000 0 12.011 0.896361 0.835472 -0.657463 7 C 6.0000 0 12.011 0.452392 1.986976 -3.332215 8 C 6.0000 0 12.011 -1.613006 1.362224 0.594666 9 C 6.0000 0 12.011 -1.981254 3.844612 1.900432 10 C 6.0000 0 12.011 -4.380937 4.019647 3.470740 11 C 6.0000 0 12.011 -6.595408 3.045841 1.932969 12 C 6.0000 0 12.011 -6.353380 0.223605 1.276165 13 C 6.0000 0 12.011 -8.028754 -0.267810 -1.051686 14 C 6.0000 0 12.011 -7.272322 -1.423678 3.480484 15 C 6.0000 0 12.011 -3.581628 -0.482694 0.614625 16 C 6.0000 0 12.011 -3.188807 -3.097570 -0.560470 17 C 6.0000 0 12.011 -0.736326 -3.436133 -2.035644 18 C 6.0000 0 12.011 1.434811 -2.040972 -0.769440 19 C 6.0000 0 12.011 3.973957 -2.623458 -2.015077 20 H 1.0000 0 1.008 10.691922 1.560078 -1.754599 21 H 1.0000 0 1.008 12.148529 -0.826074 -3.881540 22 H 1.0000 0 1.008 8.530618 -3.582263 -3.453609 23 H 1.0000 0 1.008 7.293565 -4.351999 1.721680 24 H 1.0000 0 1.008 5.191972 -2.152205 3.141262 25 H 1.0000 0 1.008 8.424446 -1.342952 2.677085 26 H 1.0000 0 1.008 7.168153 2.561862 0.366486 27 H 1.0000 0 1.008 5.661800 2.363888 -2.591751 28 H 1.0000 0 1.008 2.866391 4.228383 0.610094 29 H 1.0000 0 1.008 3.224578 1.586456 2.631285 30 H 1.0000 0 1.008 0.594159 4.057276 -3.268777 31 H 1.0000 0 1.008 -1.395864 1.482794 -4.134287 32 H 1.0000 0 1.008 1.912677 1.292197 -4.630621 33 H 1.0000 0 1.008 -1.978475 5.270022 0.369903 34 H 1.0000 0 1.008 -0.289329 4.256440 3.030185 35 H 1.0000 0 1.008 -4.152985 2.914134 5.223786 36 H 1.0000 0 1.008 -4.676857 5.985779 4.059213 37 H 1.0000 0 1.008 -6.713145 4.148076 0.167136 38 H 1.0000 0 1.008 -8.393855 3.334507 2.931280 39 H 1.0000 0 1.008 -8.400152 -2.283313 -1.366422 40 H 1.0000 0 1.008 -7.206108 0.547229 -2.780292 41 H 1.0000 0 1.008 -9.864012 0.651708 -0.735176 42 H 1.0000 0 1.008 -7.040390 -3.448122 3.076610 43 H 1.0000 0 1.008 -6.263068 -0.989504 5.247127 44 H 1.0000 0 1.008 -9.294420 -1.081191 3.805404 45 H 1.0000 0 1.008 -2.383766 -0.508482 2.554134 46 H 1.0000 0 1.008 -3.276245 -4.485796 0.986818 47 H 1.0000 0 1.008 -4.817727 -3.508709 -1.768943 48 H 1.0000 0 1.008 -0.954381 -2.758674 -3.989857 49 H 1.0000 0 1.008 -0.297180 -5.460627 -2.173220 50 H 1.0000 0 1.008 1.545366 -2.688845 1.216644 51 H 1.0000 0 1.008 3.884084 -2.139745 -4.041197 52 H 1.0000 0 1.008 4.281617 -4.682037 -1.937163 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331323566676 0.00000000 0.00000000 C 2 1 0 1.517943256831 126.24689511 0.00000000 C 3 2 1 1.539270796166 107.74431480 271.69915899 C 3 2 1 1.537875773501 111.22859198 33.15913789 C 5 3 2 1.529520640249 113.61008840 171.32325751 C 6 5 3 1.541755118164 112.23348801 303.16519023 C 7 6 5 1.558817159810 109.80650661 291.82334044 C 7 6 5 1.509984518282 113.55742396 179.38607840 C 9 7 6 1.497008352821 118.62056088 29.99164928 C 10 9 7 1.520404941063 114.48475865 189.87031821 C 11 10 9 1.516895451400 109.34946751 312.71478560 C 12 11 10 1.538712915126 112.74316649 64.09192530 C 13 12 11 1.539828895041 107.25901140 201.99442379 C 13 12 11 1.535254143726 110.67748427 82.90810842 C 9 7 6 1.427758288808 121.24323007 211.91976534 C 16 9 7 1.531210250165 121.05595482 1.99308162 C 17 16 9 1.525043440168 115.43999483 351.94987782 C 18 17 16 1.521196302048 111.11531126 37.34771149 C 19 18 17 1.528045680290 112.09986084 172.68101979 H 1 2 3 1.092822414758 122.42399870 357.74477552 H 1 2 3 1.091011895852 120.89324974 177.74845053 H 2 1 3 1.096707069628 118.64744606 182.38409338 H 4 3 2 1.099822892567 110.46225857 303.85168771 H 4 3 2 1.100713034050 112.92385902 183.21375915 H 4 3 2 1.098892021781 109.89834866 62.46073840 H 5 3 2 1.099914109461 109.93922890 292.70413650 H 5 3 2 1.101948043653 108.93848993 48.59430278 H 6 5 3 1.099488401284 108.38500380 181.14332390 H 6 5 3 1.103346912655 109.79774370 64.62041001 H 8 7 6 1.098634140886 110.59580426 316.78997026 H 8 7 6 1.099055106675 112.94748019 195.18098745 H 8 7 6 1.097453810207 109.35363185 75.31056759 H 10 9 7 1.106767575161 105.07555288 67.74136331 H 10 9 7 1.098416207545 108.61565074 315.59074130 H 11 10 9 1.103342882798 109.62802968 74.39189284 H 11 10 9 1.097267000587 109.39454983 190.52253789 H 12 11 10 1.103299082159 108.56509516 303.14372922 H 12 11 10 1.099156292804 111.33626037 186.16761966 H 14 13 12 1.097228930973 112.87494206 195.58760383 H 14 13 12 1.101033782328 111.76702750 72.29907053 H 14 13 12 1.099092869497 108.18426984 314.00082005 H 15 13 12 1.099273649260 111.73129407 182.36012624 H 15 13 12 1.100908340649 111.90350659 304.02481624 H 15 13 12 1.098823436557 109.49288154 63.44279424 H 16 9 7 1.206388548105 68.32437265 97.28362576 H 17 16 9 1.101008871945 107.17220419 114.55230342 H 17 16 9 1.095131318863 108.04837948 227.90631040 H 18 17 16 1.100567240572 110.70035928 275.35609163 H 18 17 16 1.098645504809 109.17636947 158.89769710 H 19 18 17 1.107042184435 107.92559423 54.49502159 H 20 19 18 1.103333830477 109.54171134 57.13440448 H 20 19 18 1.102223225965 108.24693359 302.24091314 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515836936652 0.00000000 0.00000000 C 2 1 0 2.868497042244 126.24689511 0.00000000 C 3 2 1 2.908800250697 107.74431480 271.69915899 C 3 2 1 2.906164039910 111.22859198 33.15913789 C 5 3 2 2.890375126251 113.61008840 171.32325751 C 6 5 3 2.913494938901 112.23348801 303.16519023 C 7 6 5 2.945737524898 109.80650661 291.82334044 C 7 6 5 2.853457206014 113.55742396 179.38607840 C 9 7 6 2.828935807025 118.62056088 29.99164928 C 10 9 7 2.873148951269 114.48475865 189.87031821 C 11 10 9 2.866516976937 109.34946751 312.71478560 C 12 11 10 2.907746008315 112.74316649 64.09192530 C 13 12 11 2.909854904726 107.25901140 201.99442379 C 13 12 11 2.901209877611 110.67748427 82.90810842 C 9 7 6 2.698072151284 121.24323007 211.91976534 C 16 9 7 2.893568026265 121.05595482 1.99308162 C 17 16 9 2.881914444250 115.43999483 351.94987782 C 18 17 16 2.874644406805 111.11531126 37.34771149 C 19 18 17 2.887587855869 112.09986084 172.68101979 H 1 2 3 2.065135076904 122.42399870 357.74477552 H 1 2 3 2.061713692010 120.89324974 177.74845053 H 2 1 3 2.072476010732 118.64744606 182.38409338 H 4 3 2 2.078364062769 110.46225857 303.85168771 H 4 3 2 2.080046186392 112.92385902 183.21375915 H 4 3 2 2.076604971917 109.89834866 62.46073840 H 5 3 2 2.078536437718 109.93922890 292.70413650 H 5 3 2 2.082380016315 108.93848993 48.59430278 H 6 5 3 2.077731965849 108.38500380 181.14332390 H 6 5 3 2.085023495626 109.79774370 64.62041001 H 8 7 6 2.076117647651 110.59580426 316.78997026 H 8 7 6 2.076913157704 112.94748019 195.18098745 H 8 7 6 2.073887145920 109.35363185 75.31056759 H 10 9 7 2.091487610958 105.07555288 67.74136331 H 10 9 7 2.075705813320 108.61565074 315.59074130 H 11 10 9 2.085015880300 109.62802968 74.39189284 H 11 10 9 2.073534126898 109.39454983 190.52253789 H 12 11 10 2.084933109087 108.56509516 303.14372922 H 12 11 10 2.077104371776 111.33626037 186.16761966 H 14 13 12 2.073462185753 112.87494206 195.58760383 H 14 13 12 2.080652312795 111.76702750 72.29907053 H 14 13 12 2.076984519096 108.18426984 314.00082005 H 15 13 12 2.077326143338 111.73129407 182.36012624 H 15 13 12 2.080415262376 111.90350659 304.02481624 H 15 13 12 2.076475364628 109.49288154 63.44279424 H 16 9 7 2.279743967017 68.32437265 97.28362576 H 17 16 9 2.080605238993 107.17220419 114.55230342 H 17 16 9 2.069498273332 108.04837948 227.90631040 H 18 17 16 2.079770676646 110.70035928 275.35609163 H 18 17 16 2.076139122352 109.17636947 158.89769710 H 19 18 17 2.092006547279 107.92559423 54.49502159 H 20 19 18 2.084998773891 109.54171134 57.13440448 H 20 19 18 2.082900035521 108.24693359 302.24091314 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19149 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43517 la=0 lb=0: 6650 shell pairs la=1 lb=0: 7315 shell pairs la=1 lb=1: 2044 shell pairs la=2 lb=0: 1947 shell pairs la=2 lb=1: 1049 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.215757398608 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.620e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.033 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554559 Total number of batches ... 8693 Average number of points per batch ... 63 Average number of grid points per atom ... 10463 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57814 Total number of batches ... 483 Average number of points per batch ... 119 Average number of grid points per atom ... 1091 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124929 Total number of batches ... 1005 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243103 Total number of batches ... 1926 Average number of points per batch ... 126 Average number of grid points per atom ... 4587 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7715921377198356 0.00e+00 4.42e-05 1.82e-03 9.08e-03 0.700 5.5 2 -780.7717683637520167 -1.76e-04 4.01e-05 1.76e-03 7.52e-03 0.700 2.1 ***Turning on AO-DIIS*** 3 -780.7719174745361670 -1.49e-04 3.64e-05 1.69e-03 6.00e-03 0.700 2.0 4 -780.7720359703102986 -1.18e-04 9.73e-05 4.59e-03 4.53e-03 0.000 2.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7723771727482927 -3.41e-04 1.07e-05 3.89e-04 5.28e-04 2.3 *** Restarting incremental Fock matrix formation *** 6 -780.7723807781903815 -3.61e-06 6.78e-06 2.19e-04 1.05e-04 5.5 7 -780.7723816428410828 -8.65e-07 4.10e-06 1.60e-04 3.37e-05 2.9 8 -780.7723817547371254 -1.12e-07 1.41e-06 7.12e-05 1.00e-05 2.8 9 -780.7723817668415904 -1.21e-08 5.16e-07 2.34e-05 5.22e-06 2.4 10 -780.7723817787823464 -1.19e-08 1.59e-07 6.39e-06 2.22e-06 2.1 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.756 sec) Old exchange energy : -62.124361555 Eh New exchange energy : -62.124383724 Eh Exchange energy change after final integration : -0.000022168 Eh Total energy after final integration : -780.772403947 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77240394723651 Eh -21245.89723 eV Components: Nuclear Repulsion : 1735.21575739860782 Eh 47217.62126 eV Electronic Energy : -2515.98813917739017 Eh -68463.51789 eV One Electron Energy: -4479.46596613715519 Eh -121892.46583 eV Two Electron Energy: 1963.47782695976503 Eh 53428.94795 eV Virial components: Potential Energy : -1551.97189677865617 Eh -42231.30231 eV Kinetic Energy : 771.19949283141978 Eh 20985.40508 eV Virial Ratio : 2.01241301531549 DFT components: N(Alpha) : 75.999989670560 electrons N(Beta) : 75.999989670560 electrons N(Total) : 151.999979341120 electrons E(XC) : -58.013776209989 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.1941e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.3864e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5886e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 5.2827e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.2180e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.9599e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 38 sec Finished LeanSCF after 41.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 104.6 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1600, 0.0020, -0.0527) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.772403947237 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.1 sec) XC gradient ... done ( 5.2 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000704197 -0.000668189 0.001047774 2 C : -0.000293118 0.000467204 -0.000206481 3 C : 0.000406894 -0.000678309 0.000508818 4 C : 0.000491127 0.000746933 0.000225873 5 C : -0.000668839 -0.000181831 -0.000574802 6 C : 0.000028479 0.000075173 0.000035030 7 C : 0.000029732 -0.000214225 0.000456951 8 C : -0.000225487 -0.000062718 0.000005684 9 C : -0.001105686 -0.000692534 -0.000507739 10 C : -0.000028520 -0.000577485 0.000419814 11 C : -0.000047330 0.000049421 -0.000126140 12 C : 0.000024466 -0.000120554 -0.000075000 13 C : -0.000034741 -0.000037540 -0.000296073 14 C : 0.000012020 0.000132412 0.000077346 15 C : -0.000199383 0.000049228 -0.000218030 16 C : 0.001914250 0.001062135 0.002539571 17 C : -0.000450057 -0.000510328 0.000284239 18 C : -0.000297719 -0.000066084 -0.000343201 19 C : 0.000007827 0.000037920 0.000090191 20 C : 0.000060851 -0.000213056 0.000057602 21 H : 0.000025973 -0.000080957 -0.000056459 22 H : -0.000009442 -0.000000457 -0.000004356 23 H : -0.000682168 0.000573864 -0.000955118 24 H : -0.000046943 -0.000027403 0.000011130 25 H : 0.000024537 0.000037603 -0.000004534 26 H : 0.000014255 0.000016136 -0.000009361 27 H : -0.000047622 0.000020163 -0.000014062 28 H : 0.000013397 -0.000017618 -0.000013139 29 H : -0.000026484 -0.000000636 0.000030067 30 H : 0.000029069 -0.000030476 -0.000023209 31 H : 0.000171340 -0.000014095 -0.000054600 32 H : -0.000052694 0.000118853 0.000079830 33 H : 0.000016361 -0.000006991 0.000028495 34 H : 0.000081442 0.000006619 -0.000083624 35 H : 0.000020548 -0.000024557 -0.000002614 36 H : 0.000106729 0.000029108 0.000032267 37 H : -0.000011658 -0.000014988 0.000048934 38 H : -0.000028030 -0.000065829 -0.000055726 39 H : 0.000026150 -0.000013511 0.000044979 40 H : -0.000001791 0.000001705 -0.000010996 41 H : 0.000030760 0.000012064 0.000012007 42 H : -0.000020311 -0.000032402 -0.000028668 43 H : 0.000087633 -0.000020757 -0.000002010 44 H : -0.000021994 0.000041742 0.000018412 45 H : -0.000014470 -0.000037493 0.000038077 46 H : -0.000630395 0.000788226 -0.002449941 47 H : 0.000510359 0.000075346 0.000037577 48 H : 0.000088661 -0.000135472 -0.000011435 49 H : -0.000008080 0.000216921 0.000083745 50 H : 0.000044208 0.000020574 -0.000068890 51 H : -0.000015284 0.000018345 -0.000013159 52 H : 0.000004579 -0.000061356 -0.000017654 53 H : -0.000007600 0.000010157 0.000012606 Difference to translation invariance: : -0.0000000001 -0.0000000000 0.0000000001 Difference to rotation invariance: : -0.0004782753 0.0002396390 0.0002633626 Norm of the Cartesian gradient ... 0.0054085670 RMS gradient ... 0.0004289273 MAX gradient ... 0.0025395707 ------- TIMINGS ------- Total SCF gradient time .... 23.154 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.149 sec ( 0.6%) RI-J Coulomb gradient .... 0.698 sec ( 3.0%) COSX gradient .... 17.145 sec ( 74.0%) XC gradient .... 5.160 sec ( 22.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.2 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 53 Number of internal coordinates .... 304 Current Energy .... -780.772403947 Eh Current gradient norm .... 0.005408567 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.001868434 -0.000772779 0.000383989 0.002125559 0.002786176 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00186843 and components: 1. 0.00034733 2. 0.00155388 3. -0.00048230 4. 0.00019292 5. -0.00155572 6. -0.00233607 7. 0.02477122 8. -0.05018532 9. -0.02936362 10. -0.00056920 11. 0.00133059 12. 0.00130669 13. -0.00495509 14. -0.00653460 15. 0.03080703 16. 0.02953056 17. 0.02376356 18. 0.00250444 19. 0.00058806 20. 0.00347578 21. 0.00152118 22. -0.00105575 23. 0.00034387 24. 0.00003156 25. 0.00056195 26. -0.00021313 27. -0.00005023 28. 0.00008559 29. -0.00016291 30. 0.00052830 31. 0.00044290 32. -0.00116069 33. -0.00139903 34. 0.00054280 35. 0.00083715 36. 0.00506889 37. 0.00534263 38. 0.00054844 39. -0.00024864 40. 0.00068167 41. -0.00003288 42. -0.00010968 43. 0.00114264 44. 0.00062342 45. 0.00135572 46. 0.00059527 47. 0.00016153 48. -0.18371007 49. 0.46555376 50. -0.00279569 51. -0.00168904 52. 0.00079622 53. 0.00004314 54. -0.00236133 55. 0.00055300 56. -0.00018975 57. -0.00020571 58. 0.00062488 59. -0.00042162 60. 0.00285503 61. -0.00448998 62. 0.00169030 63. -0.00190768 64. 0.00203912 65. -0.00487441 66. 0.00290962 67. 0.00039028 68. 0.00139808 69. 0.00025749 70. -0.00025809 71. -0.00070342 72. -0.00111374 73. 0.00115959 74. 0.00061095 75. 0.00134589 76. -0.00033808 77. -0.00291025 78. 0.00079667 79. 0.00083966 80. 0.00050502 81. 0.00082335 82. -0.00138241 83. 0.00483612 84. -0.00114131 85. -0.00372358 86. 0.00072845 87. 0.01667778 88. -0.00769229 89. 0.01516988 90. -0.05156718 91. 0.02455380 92. -0.00122391 93. 0.01167365 94. -0.02219721 95. 0.00600124 96. 0.01131430 97. -0.00253940 98. -0.00387004 99. 0.00835035 100. -0.16301757 101. -0.04925498 102. 0.10590613 103. 0.01009109 104. -0.02062788 105. 0.00815154 106. 0.01658990 107. -0.01801946 108. -0.00744312 109. 0.00326909 110. -0.00620553 111. -0.00719132 112. 0.00549985 113. 0.00218128 114. -0.00019818 115. 0.00025638 116. -0.00028684 117. -0.00300895 118. -0.00163375 119. 0.00527932 120. 0.00179892 121. 0.00341524 122. -0.00572953 123. -0.00300614 124. 0.00008920 125. -0.01037993 126. 0.01466637 127. -0.00396769 128. 0.00340122 129. -0.00408289 130. 0.00025246 131. 0.00633687 132. -0.00260173 133. -0.00199402 134. 0.00202151 135. 0.00119205 136. 0.00081824 137. 0.00853802 138. -0.00204533 139. -0.00267600 140. -0.00554275 141. -0.00052377 142. -0.01219123 143. -0.04432753 144. 0.25686911 145. -0.00733920 146. -0.02344830 147. 0.00327053 148. -0.00512523 149. -0.01214494 150. 0.01841572 151. -0.00563536 152. 0.00259300 153. 0.01080003 154. -0.00550339 155. 0.00382203 156. -0.00601523 157. -0.00394445 158. 0.00011560 159. 0.00197583 160. 0.00601311 161. 0.00584657 162. -0.00236287 163. -0.00598385 164. -0.00465520 165. -0.00187401 166. -0.00317323 167. 0.00110034 168. -0.00082408 169. -0.00245259 170. 0.00659178 171. -0.09385154 172. 0.00238427 173. 0.00339973 174. 0.00154542 175. 0.00423858 176. 0.04034816 177. 0.04353557 178. 0.03744214 179. 0.04174478 180. 0.04213895 181. 0.00499149 182. 0.00420140 183. 0.00292323 184. 0.00003194 185. 0.00131011 186. 0.00371332 187. 0.01410887 188. 0.01146732 189. 0.01358690 190. 0.01177975 191. 0.01379644 192. 0.01327446 193. -0.00570582 194. -0.00391181 195. -0.00222899 196. -0.00385063 197. -0.00043498 198. -0.00037380 199. 0.03604056 200. -0.00918884 201. -0.01414432 202. -0.00834196 203. 0.04099604 204. 0.04184291 205. 0.04656955 206. 0.04642699 207. 0.04506780 208. 0.06040016 209. 0.03123719 210. 0.06025760 211. 0.02530272 212. 0.00434248 213. -0.05301250 214. -0.08374487 215. -0.10470511 216. 0.05603509 217. 0.05773825 218. -0.15692977 219. -0.04938456 220. 0.06237935 221. -0.15228868 222. -0.04474346 223. 0.00372656 224. 0.00376796 225. -0.00168478 226. 0.00816951 227. 0.00821091 228. -0.00612773 229. 0.02738882 230. 0.02248637 231. 0.02099045 232. 0.01940017 233. 0.02579854 234. 0.02089608 235. 0.05868050 236. 0.05593503 237. 0.06277158 238. 0.06114781 239. 0.05840235 240. 0.06523889 241. 0.00650085 242. 0.00838118 243. 0.01002525 244. 0.00305783 245. 0.00493816 246. 0.00658224 247. 0.01298102 248. 0.02668390 249. 0.02708828 250. 0.02153780 251. 0.03524069 252. 0.03564507 253. 0.02747891 254. 0.02069480 255. -0.20902930 256. -0.21581341 257. -0.22269322 258. -0.14902000 259. 0.02124838 260. -0.08916796 261. 0.01381498 262. 0.10005633 263. 0.27032470 264. 0.15990837 265. -0.22927989 266. -0.16590638 267. 0.07062797 268. -0.22052432 269. -0.15715081 270. 0.07938355 271. -0.02819503 272. -0.03460626 273. -0.03918936 274. -0.02835952 275. -0.03477076 276. -0.03935386 277. 0.01412732 278. 0.02560885 279. 0.02235422 280. 0.00492472 281. 0.01640625 282. 0.01315162 283. -0.02805560 284. 0.03070283 285. 0.02575547 286. -0.01811158 287. 0.04064685 288. 0.03569949 289. -0.01582351 290. -0.02332900 291. -0.01759427 292. -0.00677737 293. -0.00524562 294. -0.00064395 295. -0.00850893 296. -0.00697717 297. -0.01847465 298. -0.00237550 299. -0.01670389 300. -0.02420938 301. 0.01387392 302. -0.02564708 303. 0.04515775 304. 0.09286671 Lambda that maximizes along the TS mode: 0.00009642 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00029988 step = -0.05047290 In cycle 2: lambdaN = 0.00009090 step = -0.00039079 In cycle 3: lambdaN = 0.00028802 step = -0.00019712 In cycle 4: lambdaN = 0.00025039 step = 0.00003764 In cycle 5: lambdaN = 0.00023254 step = 0.00001784 In cycle 6: lambdaN = 0.00023031 step = 0.00000223 In cycle 7: lambdaN = 0.00023029 step = 0.00000003 In cycle 8: lambdaN = 0.00023029 step = 0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0506 fct2 99990.0508 fct3 0.0000 lambda1 -0.0508 lambda2 -99990.0508 Using lambda anyway Hessian diagonal increased by 0.0010 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00089565 and components: 1. 0.00034733 2. 0.00155388 3. -0.00048230 4. 0.00019292 5. -0.00155572 6. -0.00233607 7. 0.02477122 8. -0.05018532 9. -0.02936362 10. -0.00056920 11. 0.00133059 12. 0.00130669 13. -0.00495509 14. -0.00653460 15. 0.03080703 16. 0.02953056 17. 0.02376356 18. 0.00250444 19. 0.00058806 20. 0.00347578 21. 0.00152118 22. -0.00105575 23. 0.00034387 24. 0.00003156 25. 0.00056195 26. -0.00021313 27. -0.00005023 28. 0.00008559 29. -0.00016291 30. 0.00052830 31. 0.00044290 32. -0.00116069 33. -0.00139903 34. 0.00054280 35. 0.00083715 36. 0.00506889 37. 0.00534263 38. 0.00054844 39. -0.00024864 40. 0.00068167 41. -0.00003288 42. -0.00010968 43. 0.00114264 44. 0.00062342 45. 0.00135572 46. 0.00059527 47. 0.00016153 48. -0.18371007 49. 0.46555376 50. -0.00279569 51. -0.00168904 52. 0.00079622 53. 0.00004314 54. -0.00236133 55. 0.00055300 56. -0.00018975 57. -0.00020571 58. 0.00062488 59. -0.00042162 60. 0.00285503 61. -0.00448998 62. 0.00169030 63. -0.00190768 64. 0.00203912 65. -0.00487441 66. 0.00290962 67. 0.00039028 68. 0.00139808 69. 0.00025749 70. -0.00025809 71. -0.00070342 72. -0.00111374 73. 0.00115959 74. 0.00061095 75. 0.00134589 76. -0.00033808 77. -0.00291025 78. 0.00079667 79. 0.00083966 80. 0.00050502 81. 0.00082335 82. -0.00138241 83. 0.00483612 84. -0.00114131 85. -0.00372358 86. 0.00072845 87. 0.01667778 88. -0.00769229 89. 0.01516988 90. -0.05156718 91. 0.02455380 92. -0.00122391 93. 0.01167365 94. -0.02219721 95. 0.00600124 96. 0.01131430 97. -0.00253940 98. -0.00387004 99. 0.00835035 100. -0.16301757 101. -0.04925498 102. 0.10590613 103. 0.01009109 104. -0.02062788 105. 0.00815154 106. 0.01658990 107. -0.01801946 108. -0.00744312 109. 0.00326909 110. -0.00620553 111. -0.00719132 112. 0.00549985 113. 0.00218128 114. -0.00019818 115. 0.00025638 116. -0.00028684 117. -0.00300895 118. -0.00163375 119. 0.00527932 120. 0.00179892 121. 0.00341524 122. -0.00572953 123. -0.00300614 124. 0.00008920 125. -0.01037993 126. 0.01466637 127. -0.00396769 128. 0.00340122 129. -0.00408289 130. 0.00025246 131. 0.00633687 132. -0.00260173 133. -0.00199402 134. 0.00202151 135. 0.00119205 136. 0.00081824 137. 0.00853802 138. -0.00204533 139. -0.00267600 140. -0.00554275 141. -0.00052377 142. -0.01219123 143. -0.04432753 144. 0.25686911 145. -0.00733920 146. -0.02344830 147. 0.00327053 148. -0.00512523 149. -0.01214494 150. 0.01841572 151. -0.00563536 152. 0.00259300 153. 0.01080003 154. -0.00550339 155. 0.00382203 156. -0.00601523 157. -0.00394445 158. 0.00011560 159. 0.00197583 160. 0.00601311 161. 0.00584657 162. -0.00236287 163. -0.00598385 164. -0.00465520 165. -0.00187401 166. -0.00317323 167. 0.00110034 168. -0.00082408 169. -0.00245259 170. 0.00659178 171. -0.09385154 172. 0.00238427 173. 0.00339973 174. 0.00154542 175. 0.00423858 176. 0.04034816 177. 0.04353557 178. 0.03744214 179. 0.04174478 180. 0.04213895 181. 0.00499149 182. 0.00420140 183. 0.00292323 184. 0.00003194 185. 0.00131011 186. 0.00371332 187. 0.01410887 188. 0.01146732 189. 0.01358690 190. 0.01177975 191. 0.01379644 192. 0.01327446 193. -0.00570582 194. -0.00391181 195. -0.00222899 196. -0.00385063 197. -0.00043498 198. -0.00037380 199. 0.03604056 200. -0.00918884 201. -0.01414432 202. -0.00834196 203. 0.04099604 204. 0.04184291 205. 0.04656955 206. 0.04642699 207. 0.04506780 208. 0.06040016 209. 0.03123719 210. 0.06025760 211. 0.02530272 212. 0.00434248 213. -0.05301250 214. -0.08374487 215. -0.10470511 216. 0.05603509 217. 0.05773825 218. -0.15692977 219. -0.04938456 220. 0.06237935 221. -0.15228868 222. -0.04474346 223. 0.00372656 224. 0.00376796 225. -0.00168478 226. 0.00816951 227. 0.00821091 228. -0.00612773 229. 0.02738882 230. 0.02248637 231. 0.02099045 232. 0.01940017 233. 0.02579854 234. 0.02089608 235. 0.05868050 236. 0.05593503 237. 0.06277158 238. 0.06114781 239. 0.05840235 240. 0.06523889 241. 0.00650085 242. 0.00838118 243. 0.01002525 244. 0.00305783 245. 0.00493816 246. 0.00658224 247. 0.01298102 248. 0.02668390 249. 0.02708828 250. 0.02153780 251. 0.03524069 252. 0.03564507 253. 0.02747891 254. 0.02069480 255. -0.20902930 256. -0.21581341 257. -0.22269322 258. -0.14902000 259. 0.02124838 260. -0.08916796 261. 0.01381498 262. 0.10005633 263. 0.27032470 264. 0.15990837 265. -0.22927989 266. -0.16590638 267. 0.07062797 268. -0.22052432 269. -0.15715081 270. 0.07938355 271. -0.02819503 272. -0.03460626 273. -0.03918936 274. -0.02835952 275. -0.03477076 276. -0.03935386 277. 0.01412732 278. 0.02560885 279. 0.02235422 280. 0.00492472 281. 0.01640625 282. 0.01315162 283. -0.02805560 284. 0.03070283 285. 0.02575547 286. -0.01811158 287. 0.04064685 288. 0.03569949 289. -0.01582351 290. -0.02332900 291. -0.01759427 292. -0.00677737 293. -0.00524562 294. -0.00064395 295. -0.00850893 296. -0.00697717 297. -0.01847465 298. -0.00237550 299. -0.01670389 300. -0.02420938 301. 0.01387392 302. -0.02564708 303. 0.04515775 304. 0.09286671 Lambda that maximizes along the TS mode: 0.00017667 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00020277 step = 0.00020277 In cycle 2: lambdaN = -0.00060100 step = 0.00039823 In cycle 3: lambdaN = -0.00128692 step = 0.00068592 In cycle 4: lambdaN = -0.00204128 step = 0.00075436 In cycle 5: lambdaN = -0.00233632 step = 0.00029504 In cycle 6: lambdaN = -0.00235639 step = 0.00002006 In cycle 7: lambdaN = -0.00235646 step = 0.00000007 In cycle 8: lambdaN = -0.00235646 step = 0.00000000 Lambda that minimizes along all other modes: -0.00235646 Calculated stepsize too large ( 0.8494 > 0.1000). Scaled with 0.1177. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0057353933 Transforming coordinates: Iter 0: RMS(Cart)= 0.0183209258 RMS(Int)= 0.0057371093 done Storing new coordinates .... done The predicted energy change is .... 0.001178285 Previously predicted energy change .... 0.020239373 Actually observed energy change .... -0.000134423 Ratio of predicted to observed change .... 0.006641662 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001344231 0.0000050000 NO RMS gradient 0.0002114006 0.0001000000 NO MAX gradient 0.0016043886 0.0003000000 NO RMS step 0.0057353933 0.0020000000 NO MAX step 0.0353189314 0.0040000000 NO ........................................................ Max(Bonds) 0.0168 Max(Angles) 0.97 Max(Dihed) 2.02 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3313 0.000029 0.0000 1.3314 2. B(C 2,C 1) 1.5179 -0.000156 -0.0006 1.5173 3. B(C 3,C 2) 1.5393 0.000013 0.0000 1.5393 4. B(C 4,C 2) 1.5379 -0.000038 -0.0005 1.5374 5. B(C 5,C 4) 1.5295 -0.000002 -0.0001 1.5294 6. B(C 6,C 5) 1.5418 0.000032 -0.0001 1.5417 7. B(C 7,C 6) 1.5588 -0.000029 0.0007 1.5596 8. B(C 8,C 6) 1.5100 -0.000213 -0.0017 1.5083 9. B(C 9,C 8) 1.4970 -0.000331 -0.0010 1.4960 10. B(C 10,C 9) 1.5204 -0.000062 -0.0000 1.5204 11. B(C 11,C 10) 1.5169 0.000009 0.0000 1.5169 12. B(C 12,C 11) 1.5387 -0.000242 0.0001 1.5388 13. B(C 13,C 12) 1.5398 -0.000068 -0.0002 1.5396 14. B(C 14,C 12) 1.5353 -0.000100 -0.0002 1.5351 15. B(C 15,C 8) 1.4278 -0.000887 0.0013 1.4291 16. B(C 15,C 12) 1.5536 -0.000012 0.0011 1.5547 17. B(C 16,C 15) 1.5312 0.000374 0.0006 1.5318 18. B(C 17,C 16) 1.5250 -0.000177 0.0002 1.5252 19. B(C 18,C 17) 1.5212 -0.000015 -0.0000 1.5212 20. B(C 18,C 6) 1.5497 -0.000103 0.0001 1.5499 21. B(C 19,C 18) 1.5280 0.000001 0.0001 1.5281 22. B(C 19,C 2) 1.5404 0.000053 0.0001 1.5405 23. B(H 20,C 0) 1.0928 -0.000095 -0.0001 1.0927 24. B(H 21,C 0) 1.0910 -0.000005 -0.0000 1.0910 25. B(H 22,C 1) 1.0967 -0.000035 0.0001 1.0968 26. B(H 23,C 3) 1.0998 0.000017 0.0000 1.0998 27. B(H 24,C 3) 1.1007 -0.000018 -0.0000 1.1007 28. B(H 25,C 3) 1.0989 0.000013 -0.0000 1.0989 29. B(H 26,C 4) 1.0999 -0.000031 0.0001 1.1000 30. B(H 27,C 4) 1.1019 0.000003 0.0001 1.1020 31. B(H 28,C 5) 1.0995 0.000001 0.0000 1.0995 32. B(H 29,C 5) 1.1033 -0.000010 -0.0000 1.1033 33. B(H 30,C 7) 1.0986 -0.000002 -0.0000 1.0986 34. B(H 31,C 7) 1.0991 -0.000015 0.0000 1.0991 35. B(H 32,C 7) 1.0975 -0.000005 0.0000 1.0975 36. B(H 33,C 9) 1.1068 0.000063 0.0002 1.1069 37. B(H 34,C 9) 1.0984 0.000012 0.0002 1.0986 38. B(H 35,C 10) 1.1033 0.000026 -0.0000 1.1033 39. B(H 36,C 10) 1.0973 0.000000 -0.0000 1.0973 40. B(H 37,C 11) 1.1033 0.000013 0.0000 1.1033 41. B(H 38,C 11) 1.0992 -0.000003 0.0000 1.0992 42. B(H 39,C 13) 1.0972 -0.000002 0.0000 1.0972 43. B(H 40,C 13) 1.1010 0.000009 0.0000 1.1011 44. B(H 41,C 13) 1.0991 0.000000 0.0000 1.0991 45. B(H 42,C 14) 1.0993 0.000032 0.0000 1.0993 46. B(H 43,C 14) 1.1009 0.000011 0.0000 1.1009 47. B(H 44,C 14) 1.0988 0.000014 0.0000 1.0988 48. B(H 45,C 15) 1.2064 -0.001604 -0.0048 1.2016 49. B(H 45,C 8) 1.4905 -0.001323 0.0168 1.5072 0.47 50. B(H 46,C 16) 1.1010 -0.000047 -0.0001 1.1009 51. B(H 47,C 16) 1.0951 -0.000034 -0.0000 1.0951 52. B(H 48,C 17) 1.1006 -0.000004 0.0000 1.1006 53. B(H 49,C 17) 1.0986 -0.000008 -0.0000 1.0986 54. B(H 50,C 18) 1.1070 -0.000020 -0.0001 1.1070 55. B(H 51,C 19) 1.1033 0.000004 0.0000 1.1033 56. B(H 52,C 19) 1.1022 -0.000011 -0.0000 1.1022 57. A(H 20,C 0,H 21) 116.68 -0.000020 -0.00 116.68 58. A(C 1,C 0,H 21) 120.89 -0.000031 -0.03 120.86 59. A(C 1,C 0,H 20) 122.42 0.000051 0.03 122.45 60. A(C 2,C 1,H 22) 115.07 -0.000284 -0.14 114.93 61. A(C 0,C 1,C 2) 126.25 0.000376 0.13 126.38 62. A(C 0,C 1,H 22) 118.65 -0.000088 0.01 118.65 63. A(C 4,C 2,C 19) 108.48 -0.000134 0.03 108.50 64. A(C 3,C 2,C 4) 110.67 -0.000093 0.01 110.68 65. A(C 1,C 2,C 4) 111.23 0.000246 0.09 111.32 66. A(C 1,C 2,C 3) 107.74 -0.000140 -0.08 107.66 67. A(C 3,C 2,C 19) 110.81 0.000244 -0.01 110.80 68. A(C 1,C 2,C 19) 107.88 -0.000118 -0.04 107.84 69. A(H 24,C 3,H 25) 108.08 0.000016 0.01 108.09 70. A(H 23,C 3,H 25) 107.63 0.000007 0.01 107.64 71. A(H 23,C 3,H 24) 107.67 -0.000005 -0.02 107.65 72. A(C 2,C 3,H 23) 110.46 0.000010 0.00 110.47 73. A(C 2,C 3,H 25) 109.90 -0.000020 0.00 109.90 74. A(C 2,C 3,H 24) 112.92 -0.000007 -0.01 112.92 75. A(C 5,C 4,H 26) 108.18 -0.000030 -0.01 108.16 76. A(C 2,C 4,H 27) 108.94 -0.000024 0.01 108.95 77. A(C 2,C 4,C 5) 113.61 0.000094 -0.01 113.60 78. A(C 2,C 4,H 26) 109.94 -0.000039 -0.00 109.94 79. A(C 5,C 4,H 27) 109.79 0.000018 0.00 109.79 80. A(H 26,C 4,H 27) 106.12 -0.000027 0.02 106.14 81. A(C 6,C 5,H 28) 110.27 -0.000037 0.00 110.27 82. A(C 4,C 5,C 6) 112.23 -0.000038 0.02 112.25 83. A(C 4,C 5,H 28) 108.39 0.000040 0.01 108.40 84. A(C 4,C 5,H 29) 109.80 -0.000002 -0.01 109.79 85. A(C 6,C 5,H 29) 109.05 0.000014 -0.02 109.02 86. A(H 28,C 5,H 29) 106.97 0.000026 -0.00 106.97 87. A(C 5,C 6,C 18) 108.95 -0.000027 0.06 109.01 88. A(C 7,C 6,C 18) 112.14 0.000005 -0.03 112.12 89. A(C 8,C 6,C 18) 111.09 0.000064 0.04 111.13 90. A(C 7,C 6,C 8) 101.17 -0.000121 -0.15 101.02 91. A(C 5,C 6,C 8) 113.56 0.000078 0.07 113.62 92. A(C 5,C 6,C 7) 109.81 -0.000003 0.00 109.81 93. A(H 30,C 7,H 32) 107.77 -0.000005 0.05 107.81 94. A(C 6,C 7,H 32) 109.35 -0.000052 -0.08 109.27 95. A(H 30,C 7,H 31) 108.34 0.000003 0.02 108.36 96. A(C 6,C 7,H 31) 112.95 -0.000010 0.04 112.98 97. A(C 6,C 7,H 30) 110.60 0.000036 -0.01 110.59 98. A(H 31,C 7,H 32) 107.67 0.000029 -0.01 107.66 99. A(C 6,C 8,C 15) 121.24 0.000066 0.02 121.26 100. A(C 15,C 8,H 45) 48.78 -0.000269 -0.56 48.22 101. A(C 9,C 8,H 45) 103.07 -0.000001 -0.12 102.95 102. A(C 6,C 8,H 45) 115.04 0.000032 0.35 115.40 103. A(C 6,C 8,C 9) 118.62 -0.000003 0.04 118.66 104. A(C 9,C 8,C 15) 120.11 -0.000070 -0.07 120.04 105. A(C 8,C 9,C 10) 114.48 0.000111 0.04 114.52 106. A(C 10,C 9,H 34) 111.79 0.000009 0.06 111.85 107. A(H 33,C 9,H 34) 105.19 -0.000006 -0.06 105.12 108. A(C 8,C 9,H 34) 108.62 -0.000034 -0.02 108.60 109. A(C 10,C 9,H 33) 111.07 0.000023 0.00 111.08 110. A(C 8,C 9,H 33) 105.08 -0.000121 -0.03 105.04 111. A(C 9,C 10,C 11) 109.35 -0.000096 -0.02 109.33 112. A(C 11,C 10,H 36) 111.35 0.000041 0.01 111.37 113. A(H 35,C 10,H 36) 106.24 -0.000035 0.01 106.26 114. A(C 9,C 10,H 36) 109.39 0.000056 -0.00 109.39 115. A(C 11,C 10,H 35) 110.82 0.000085 -0.00 110.81 116. A(C 9,C 10,H 35) 109.63 -0.000048 0.00 109.63 117. A(C 10,C 11,C 12) 112.74 -0.000144 -0.01 112.73 118. A(H 37,C 11,H 38) 106.54 0.000015 -0.01 106.53 119. A(C 12,C 11,H 38) 108.39 0.000021 0.01 108.41 120. A(C 10,C 11,H 38) 111.34 0.000041 0.00 111.34 121. A(C 12,C 11,H 37) 109.06 -0.000009 0.01 109.07 122. A(C 10,C 11,H 37) 108.57 0.000084 -0.01 108.55 123. A(C 11,C 12,C 14) 110.68 0.000034 -0.02 110.65 124. A(C 11,C 12,C 13) 107.26 -0.000003 0.01 107.27 125. A(C 14,C 12,C 15) 109.49 0.000075 -0.05 109.44 126. A(C 13,C 12,C 15) 108.83 -0.000015 0.08 108.90 127. A(C 11,C 12,C 15) 111.28 -0.000057 -0.01 111.27 128. A(C 13,C 12,C 14) 109.24 -0.000037 0.00 109.25 129. A(H 39,C 13,H 41) 107.17 -0.000040 -0.01 107.16 130. A(H 40,C 13,H 41) 107.61 0.000006 0.00 107.61 131. A(C 12,C 13,H 41) 108.18 0.000070 0.02 108.21 132. A(H 39,C 13,H 40) 108.99 0.000013 -0.01 108.99 133. A(C 12,C 13,H 40) 111.77 -0.000064 -0.00 111.77 134. A(C 12,C 13,H 39) 112.87 0.000016 -0.00 112.87 135. A(H 43,C 14,H 44) 107.77 -0.000004 0.00 107.77 136. A(H 42,C 14,H 44) 107.45 -0.000025 0.00 107.45 137. A(C 12,C 14,H 44) 109.49 0.000093 0.02 109.52 138. A(H 42,C 14,H 43) 108.32 0.000017 -0.00 108.31 139. A(C 12,C 14,H 43) 111.90 -0.000007 -0.01 111.89 140. A(C 12,C 14,H 42) 111.73 -0.000073 -0.02 111.72 141. A(C 16,C 15,H 45) 105.30 0.000023 0.02 105.32 142. A(C 12,C 15,C 16) 115.92 -0.000287 -0.04 115.87 143. A(C 12,C 15,H 45) 107.88 0.000186 -0.23 107.65 144. A(C 8,C 15,H 45) 68.32 -0.000004 0.97 69.29 0.26 145. A(C 8,C 15,C 16) 121.06 0.000088 -0.03 121.02 146. A(C 8,C 15,C 12) 121.74 0.000174 -0.10 121.64 147. A(H 46,C 16,H 47) 105.58 0.000090 -0.00 105.58 148. A(C 15,C 16,C 17) 115.44 -0.000102 0.02 115.46 149. A(C 17,C 16,H 47) 110.34 -0.000095 -0.07 110.27 150. A(C 15,C 16,H 47) 108.05 0.000087 0.04 108.09 151. A(C 17,C 16,H 46) 109.76 -0.000118 0.01 109.77 152. A(C 15,C 16,H 46) 107.17 0.000163 -0.01 107.17 153. A(C 16,C 17,C 18) 111.12 -0.000152 0.08 111.20 154. A(C 18,C 17,H 49) 110.04 0.000006 -0.03 110.02 155. A(C 16,C 17,H 49) 109.18 0.000055 0.01 109.19 156. A(C 18,C 17,H 48) 109.57 0.000068 -0.04 109.53 157. A(H 48,C 17,H 49) 106.11 -0.000008 -0.02 106.09 158. A(C 16,C 17,H 48) 110.70 0.000038 -0.01 110.69 159. A(C 6,C 18,C 17) 110.77 -0.000009 0.01 110.79 160. A(C 19,C 18,H 50) 107.49 0.000021 0.03 107.53 161. A(C 17,C 18,H 50) 107.93 0.000003 0.04 107.96 162. A(C 6,C 18,H 50) 106.12 -0.000037 -0.01 106.11 163. A(C 17,C 18,C 19) 112.10 -0.000037 -0.05 112.05 164. A(C 6,C 18,C 19) 112.10 0.000058 -0.02 112.08 165. A(H 51,C 19,H 52) 105.78 -0.000004 -0.00 105.78 166. A(C 18,C 19,H 52) 108.25 -0.000036 -0.02 108.23 167. A(C 2,C 19,H 52) 109.24 -0.000020 0.01 109.25 168. A(C 18,C 19,H 51) 109.54 0.000018 0.00 109.54 169. A(C 2,C 19,H 51) 109.17 -0.000002 -0.01 109.16 170. A(C 2,C 19,C 18) 114.49 0.000040 0.02 114.51 171. A(C 8,H 45,C 15) 62.90 0.000273 -0.41 62.49 172. D(H 22,C 1,C 0,H 20) -179.87 -0.000055 -0.02 -179.90 173. D(C 2,C 1,C 0,H 21) 177.75 0.000065 -0.08 177.67 174. D(H 22,C 1,C 0,H 21) 0.13 -0.000055 0.01 0.14 175. D(C 2,C 1,C 0,H 20) -2.26 0.000065 -0.11 -2.37 176. D(C 3,C 2,C 1,C 0) -88.30 0.001076 -2.02 -90.32 177. D(C 4,C 2,C 1,H 22) -149.15 0.001142 -2.02 -151.17 178. D(C 19,C 2,C 1,C 0) 152.01 0.000929 -2.02 149.99 179. D(C 4,C 2,C 1,C 0) 33.16 0.001022 -2.02 31.14 180. D(C 3,C 2,C 1,H 22) 89.39 0.001196 -2.02 87.37 181. D(H 24,C 3,C 2,C 19) -58.97 -0.000036 0.06 -58.91 182. D(H 24,C 3,C 2,C 4) 61.41 -0.000104 0.10 61.51 183. D(H 23,C 3,C 2,C 4) -177.96 -0.000108 0.07 -177.89 184. D(H 23,C 3,C 2,C 1) -56.15 0.000049 0.13 -56.02 185. D(H 24,C 3,C 2,C 1) -176.79 0.000053 0.17 -176.62 186. D(H 23,C 3,C 2,C 19) 61.66 -0.000039 0.03 61.69 187. D(H 26,C 4,C 2,C 19) 174.21 0.000053 -0.02 174.19 188. D(C 5,C 4,C 2,C 1) 171.32 -0.000027 0.03 171.35 189. D(H 26,C 4,C 2,C 3) 52.44 -0.000105 -0.03 52.41 190. D(H 26,C 4,C 2,C 1) -67.30 -0.000029 0.00 -67.29 191. D(C 5,C 4,C 2,C 19) 52.82 0.000055 0.01 52.83 192. D(C 5,C 4,C 2,C 3) -68.94 -0.000102 -0.00 -68.94 193. D(H 28,C 5,C 4,H 27) -56.60 0.000007 0.01 -56.59 194. D(H 28,C 5,C 4,H 26) 58.78 -0.000032 0.03 58.81 195. D(C 6,C 5,C 4,H 27) 65.42 -0.000036 0.03 65.45 196. D(H 28,C 5,C 4,C 2) -178.86 -0.000041 0.01 -178.85 197. D(C 6,C 5,C 4,H 26) -179.20 -0.000075 0.05 -179.15 198. D(C 6,C 5,C 4,C 2) -56.83 -0.000085 0.03 -56.81 199. D(C 8,C 6,C 5,C 4) 179.39 0.000071 0.09 179.48 200. D(C 7,C 6,C 5,H 29) 169.94 -0.000017 -0.04 169.90 201. D(C 7,C 6,C 5,C 4) -68.18 -0.000035 -0.06 -68.23 202. D(C 7,C 6,C 5,H 28) 52.77 -0.000035 -0.03 52.74 203. D(C 8,C 6,C 5,H 29) 57.50 0.000089 0.11 57.61 204. D(C 8,C 6,C 5,H 28) -59.67 0.000071 0.12 -59.55 205. D(H 31,C 7,C 6,C 8) -44.55 0.000097 0.04 -44.50 206. D(H 31,C 7,C 6,C 5) -164.82 0.000072 0.05 -164.77 207. D(H 30,C 7,C 6,C 18) -164.49 0.000128 0.03 -164.46 208. D(H 30,C 7,C 6,C 8) 77.06 0.000120 0.09 77.15 209. D(H 31,C 7,C 6,C 18) 73.90 0.000105 -0.01 73.89 210. D(H 30,C 7,C 6,C 5) -43.21 0.000095 0.09 -43.12 211. D(C 15,C 8,C 6,C 7) 94.35 0.000180 0.00 94.35 212. D(C 15,C 8,C 6,C 5) -148.08 0.000140 -0.05 -148.13 213. D(C 9,C 8,C 6,C 18) 153.21 -0.000056 -0.21 153.00 214. D(C 9,C 8,C 6,C 7) -87.58 -0.000089 -0.31 -87.89 215. D(C 9,C 8,C 6,C 5) 29.99 -0.000129 -0.37 29.62 216. D(C 15,C 8,C 6,C 18) -24.86 0.000212 0.10 -24.76 217. D(H 33,C 9,C 8,H 45) -163.82 0.000072 0.22 -163.59 218. D(H 33,C 9,C 8,C 15) -114.16 -0.000230 -0.48 -114.65 219. D(H 33,C 9,C 8,C 6) 67.74 0.000033 -0.17 67.57 220. D(C 10,C 9,C 8,H 45) -41.69 0.000083 0.23 -41.46 221. D(C 10,C 9,C 8,C 15) 7.96 -0.000220 -0.48 7.48 222. D(C 10,C 9,C 8,C 6) -170.13 0.000043 -0.17 -170.30 223. D(H 35,C 10,C 9,H 33) -166.81 0.000009 0.01 -166.80 224. D(H 35,C 10,C 9,C 8) 74.39 0.000073 0.02 74.42 225. D(C 11,C 10,C 9,H 34) -171.33 0.000010 -0.02 -171.35 226. D(C 11,C 10,C 9,H 33) 71.51 -0.000003 0.02 71.54 227. D(C 11,C 10,C 9,C 8) -47.29 0.000060 0.04 -47.25 228. D(H 35,C 10,C 9,H 34) -49.65 0.000023 -0.03 -49.69 229. D(H 37,C 11,C 10,H 35) -177.81 0.000076 0.07 -177.74 230. D(H 37,C 11,C 10,C 9) -56.86 0.000007 0.06 -56.79 231. D(H 37,C 11,C 10,H 36) 64.15 0.000039 0.05 64.21 232. D(C 12,C 11,C 10,H 36) -174.90 -0.000007 0.06 -174.84 233. D(C 12,C 11,C 10,H 35) -56.87 0.000029 0.08 -56.79 234. D(C 12,C 11,C 10,C 9) 64.09 -0.000040 0.07 64.16 235. D(C 14,C 12,C 11,H 38) -40.81 0.000077 0.13 -40.68 236. D(C 14,C 12,C 11,H 37) -156.42 0.000052 0.13 -156.30 237. D(C 14,C 12,C 11,C 10) 82.91 0.000047 0.14 83.05 238. D(C 13,C 12,C 11,H 38) 78.27 0.000049 0.13 78.41 239. D(C 13,C 12,C 11,H 37) -37.34 0.000025 0.13 -37.21 240. D(C 13,C 12,C 11,C 10) -158.01 0.000019 0.14 -157.87 241. D(H 40,C 13,C 12,C 15) -48.20 0.000048 0.01 -48.19 242. D(H 40,C 13,C 12,C 14) -167.70 -0.000013 0.02 -167.68 243. D(H 40,C 13,C 12,C 11) 72.30 -0.000030 0.04 72.34 244. D(H 39,C 13,C 12,C 15) 75.09 0.000028 -0.00 75.09 245. D(H 39,C 13,C 12,C 14) -44.41 -0.000032 0.01 -44.40 246. D(H 39,C 13,C 12,C 11) -164.41 -0.000050 0.03 -164.39 247. D(H 43,C 14,C 12,C 15) 67.06 0.000024 0.00 67.06 248. D(H 43,C 14,C 12,C 13) -173.86 0.000028 0.07 -173.79 249. D(H 43,C 14,C 12,C 11) -55.98 0.000022 0.07 -55.91 250. D(H 42,C 14,C 12,C 15) -54.61 0.000059 0.02 -54.58 251. D(H 42,C 14,C 12,C 13) 64.48 0.000064 0.09 64.57 252. D(H 42,C 14,C 12,C 11) -177.64 0.000057 0.09 -177.55 253. D(C 16,C 15,C 12,C 14) 68.74 -0.000070 0.25 68.99 254. D(C 16,C 15,C 12,C 13) -50.60 -0.000060 0.23 -50.37 255. D(C 8,C 15,C 12,C 14) -124.10 -0.000183 -0.59 -124.68 256. D(C 8,C 15,C 12,C 13) 116.56 -0.000174 -0.61 115.95 257. D(C 8,C 15,C 12,C 11) -1.42 -0.000127 -0.66 -2.08 258. D(C 16,C 15,C 8,H 45) -95.29 0.000004 -0.58 -95.87 259. D(C 16,C 15,C 8,C 9) -176.05 0.000133 -0.06 -176.11 260. D(C 16,C 15,C 8,C 6) 1.99 -0.000138 -0.38 1.62 261. D(C 16,C 15,C 12,C 11) -168.58 -0.000014 0.18 -168.41 262. D(C 12,C 15,C 8,H 45) 98.21 0.000170 0.30 98.51 263. D(C 12,C 15,C 8,C 9) 17.45 0.000299 0.82 18.27 0.27 264. D(C 12,C 15,C 8,C 6) -164.51 0.000028 0.50 -164.01 265. D(H 46,C 16,C 15,H 45) 40.94 -0.000218 -0.59 40.36 266. D(H 46,C 16,C 15,C 12) -78.20 -0.000300 -0.29 -78.48 267. D(H 46,C 16,C 15,C 8) 114.55 -0.000200 0.55 115.10 268. D(C 17,C 16,C 15,H 45) -81.66 -0.000121 -0.61 -82.27 269. D(C 17,C 16,C 15,C 12) 159.20 -0.000204 -0.31 158.89 270. D(C 17,C 16,C 15,C 8) -8.05 -0.000103 0.53 -7.52 271. D(H 48,C 17,C 16,H 47) 38.19 0.000123 -0.37 37.82 272. D(H 48,C 17,C 16,H 46) 154.14 0.000108 -0.41 153.73 273. D(H 48,C 17,C 16,C 15) -84.64 0.000159 -0.39 -85.04 274. D(C 18,C 17,C 16,H 47) 160.18 0.000132 -0.37 159.81 275. D(C 18,C 17,C 16,H 46) -83.87 0.000117 -0.41 -84.28 276. D(C 18,C 17,C 16,C 15) 37.35 0.000168 -0.39 36.95 277. D(C 19,C 18,C 17,H 49) 51.64 -0.000081 0.16 51.80 278. D(C 19,C 18,C 17,H 48) -64.67 -0.000115 0.22 -64.45 279. D(C 19,C 18,C 17,C 16) 172.68 -0.000108 0.21 172.89 280. D(C 6,C 18,C 17,H 49) 177.68 -0.000039 0.10 177.79 281. D(C 6,C 18,C 17,H 48) 61.37 -0.000072 0.17 61.54 282. D(C 6,C 18,C 17,C 16) -61.27 -0.000066 0.15 -61.12 283. D(C 19,C 18,C 6,C 8) -179.65 -0.000083 -0.06 -179.71 284. D(C 19,C 18,C 6,C 7) 67.95 0.000024 0.12 68.07 285. D(C 19,C 18,C 6,C 5) -53.82 0.000043 0.09 -53.73 286. D(C 17,C 18,C 6,C 8) 54.31 -0.000072 0.01 54.32 287. D(C 17,C 18,C 6,C 7) -58.09 0.000035 0.19 -57.90 288. D(C 17,C 18,C 6,C 5) -179.86 0.000054 0.16 -179.70 289. D(C 2,C 19,C 18,H 50) -61.42 0.000009 -0.08 -61.51 290. D(C 2,C 19,C 18,C 17) -179.86 0.000014 -0.12 -179.99 291. D(C 2,C 19,C 18,C 6) 54.82 0.000009 -0.08 54.74 292. D(H 51,C 19,C 2,C 4) 71.00 0.000078 0.00 71.00 293. D(H 51,C 19,C 2,C 3) -167.32 0.000029 0.03 -167.29 294. D(H 51,C 19,C 2,C 1) -49.60 -0.000072 -0.10 -49.70 295. D(C 18,C 19,C 2,C 4) -52.20 0.000027 -0.01 -52.21 296. D(C 18,C 19,C 2,C 3) 69.48 -0.000022 0.02 69.50 297. D(H 51,C 19,C 18,C 6) -68.18 -0.000032 -0.08 -68.26 298. D(C 18,C 19,C 2,C 1) -172.80 -0.000123 -0.10 -172.90 299. D(H 51,C 19,C 18,H 50) 175.58 -0.000031 -0.08 175.50 300. D(H 51,C 19,C 18,C 17) 57.13 -0.000027 -0.12 57.02 301. D(C 8,H 45,C 15,C 16) 117.83 0.000088 0.06 117.88 302. D(C 8,H 45,C 15,C 12) -117.81 -0.000136 -0.11 -117.92 303. D(C 15,H 45,C 8,C 9) 118.77 -0.000036 0.13 118.91 304. D(C 15,H 45,C 8,C 6) -110.60 -0.000018 0.34 -110.26 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 6.966 %) Internal coordinates : 0.000 s ( 0.150 %) B/P matrices and projection : 0.012 s (37.143 %) Hessian update/contruction : 0.002 s ( 5.434 %) Making the step : 0.012 s (38.298 %) Converting the step to Cartesian: 0.001 s ( 2.750 %) Storing new data : 0.000 s ( 0.160 %) Checking convergence : 0.000 s ( 0.144 %) Final printing : 0.003 s ( 8.953 %) Total time : 0.032 s Time for energy+gradient : 73.820 s Time for complete geometry iter : 74.067 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 34 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.568857 -0.130382 -1.460616 C 4.523223 -0.937571 -1.294464 C 3.309159 -0.670160 -0.424543 C 3.605458 -1.233654 0.976949 C 2.995206 0.833003 -0.350058 C 1.665624 1.147494 0.337266 C 0.475997 0.439591 -0.341258 C 0.236881 1.047717 -1.757320 C -0.850576 0.718648 0.320096 C -1.044375 2.029444 1.014640 C -2.316971 2.123514 1.841215 C -3.487035 1.613770 1.021330 C -3.362359 0.120469 0.671563 C -4.241411 -0.133842 -0.566616 C -3.859996 -0.751114 1.833130 C -1.893181 -0.258629 0.332693 C -1.687173 -1.640871 -0.294514 C -0.386882 -1.821371 -1.071076 C 0.761385 -1.082594 -0.400502 C 2.104840 -1.389987 -1.060695 H 5.629561 0.854682 -0.991622 H 6.414254 -0.430201 -2.081671 H 4.528063 -1.914112 -1.793724 H 3.866285 -2.300349 0.915329 H 2.752837 -1.137880 1.666446 H 4.462374 -0.706308 1.418694 H 3.794873 1.356627 0.194251 H 2.995570 1.249594 -1.370300 H 1.517870 2.236950 0.325163 H 1.710609 0.840337 1.396016 H 0.312117 2.143248 -1.724954 H -0.741986 0.780279 -2.179531 H 1.008260 0.678417 -2.445133 H -1.037488 2.786311 0.206919 H -0.149837 2.243280 1.615438 H -2.201623 1.535397 2.767590 H -2.471565 3.163550 2.154916 H -3.543068 2.199230 0.087825 H -4.440548 1.769008 1.545605 H -4.441173 -1.199323 -0.736242 H -3.797900 0.296979 -1.477681 H -5.211853 0.356347 -0.405334 H -3.738500 -1.822465 1.618848 H -3.332087 -0.524085 2.772170 H -4.930796 -0.567260 1.997492 H -1.275972 -0.282496 1.363414 H -1.739427 -2.378721 0.520874 H -2.546672 -1.853397 -0.939004 H -0.499341 -1.464587 -2.106128 H -0.154368 -2.892794 -1.141863 H 0.820283 -1.425210 0.650454 H 2.055904 -1.135394 -2.133144 H 2.268672 -2.479130 -1.018336 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.523615 -0.246386 -2.760165 1 C 6.0000 0 12.011 8.547652 -1.771753 -2.446182 2 C 6.0000 0 12.011 6.253404 -1.266419 -0.802270 3 C 6.0000 0 12.011 6.813327 -2.331269 1.846166 4 C 6.0000 0 12.011 5.660118 1.574148 -0.661513 5 C 6.0000 0 12.011 3.147574 2.168450 0.637341 6 C 6.0000 0 12.011 0.899504 0.830706 -0.644884 7 C 6.0000 0 12.011 0.447640 1.979899 -3.320854 8 C 6.0000 0 12.011 -1.607356 1.358047 0.604894 9 C 6.0000 0 12.011 -1.973584 3.835094 1.917392 10 C 6.0000 0 12.011 -4.378440 4.012860 3.479392 11 C 6.0000 0 12.011 -6.589541 3.049583 1.930034 12 C 6.0000 0 12.011 -6.353937 0.227653 1.269070 13 C 6.0000 0 12.011 -8.015105 -0.252925 -1.070749 14 C 6.0000 0 12.011 -7.294335 -1.419399 3.464114 15 C 6.0000 0 12.011 -3.577593 -0.488739 0.628698 16 C 6.0000 0 12.011 -3.188296 -3.100798 -0.556551 17 C 6.0000 0 12.011 -0.731101 -3.441891 -2.024040 18 C 6.0000 0 12.011 1.438809 -2.045806 -0.756839 19 C 6.0000 0 12.011 3.977571 -2.626694 -2.004422 20 H 1.0000 0 1.008 10.638329 1.615114 -1.873893 21 H 1.0000 0 1.008 12.121184 -0.812962 -3.933788 22 H 1.0000 0 1.008 8.556798 -3.617148 -3.389646 23 H 1.0000 0 1.008 7.306220 -4.347029 1.729721 24 H 1.0000 0 1.008 5.202107 -2.150281 3.149127 25 H 1.0000 0 1.008 8.432665 -1.334730 2.680943 26 H 1.0000 0 1.008 7.171270 2.563654 0.367081 27 H 1.0000 0 1.008 5.660807 2.361391 -2.589492 28 H 1.0000 0 1.008 2.868359 4.227223 0.614469 29 H 1.0000 0 1.008 3.232583 1.588007 2.638087 30 H 1.0000 0 1.008 0.589816 4.050153 -3.259690 31 H 1.0000 0 1.008 -1.402151 1.474513 -4.118716 32 H 1.0000 0 1.008 1.905335 1.282023 -4.620632 33 H 1.0000 0 1.008 -1.960569 5.265365 0.391021 34 H 1.0000 0 1.008 -0.283152 4.239184 3.052736 35 H 1.0000 0 1.008 -4.160464 2.901480 5.229987 36 H 1.0000 0 1.008 -4.670581 5.978244 4.072200 37 H 1.0000 0 1.008 -6.695429 4.155942 0.165966 38 H 1.0000 0 1.008 -8.391420 3.342940 2.920770 39 H 1.0000 0 1.008 -8.392601 -2.266393 -1.391296 40 H 1.0000 0 1.008 -7.176990 0.561210 -2.792412 41 H 1.0000 0 1.008 -9.848974 0.673399 -0.765969 42 H 1.0000 0 1.008 -7.064740 -3.443960 3.059179 43 H 1.0000 0 1.008 -6.296732 -0.990377 5.238642 44 H 1.0000 0 1.008 -9.317854 -1.071965 3.774712 45 H 1.0000 0 1.008 -2.411237 -0.533840 2.576479 46 H 1.0000 0 1.008 -3.287040 -4.495132 0.984309 47 H 1.0000 0 1.008 -4.812513 -3.502414 -1.774461 48 H 1.0000 0 1.008 -0.943617 -2.767667 -3.980005 49 H 1.0000 0 1.008 -0.291712 -5.466588 -2.157808 50 H 1.0000 0 1.008 1.550110 -2.693256 1.229179 51 H 1.0000 0 1.008 3.885096 -2.145584 -4.031058 52 H 1.0000 0 1.008 4.287169 -4.684877 -1.924376 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331357681248 0.00000000 0.00000000 C 2 1 0 1.517307191829 126.37894937 0.00000000 C 3 2 1 1.539317943440 107.66579971 269.67142499 C 3 2 1 1.537404960744 111.31467108 31.14210478 C 5 3 2 1.529413437977 113.60004901 171.35023925 C 6 5 3 1.541666287540 112.24780289 303.18900372 C 7 6 5 1.559559883231 109.80918095 291.76507773 C 7 6 5 1.508329856813 113.62392397 179.47557908 C 9 7 6 1.496040293266 118.65889884 29.62188062 C 10 9 7 1.520386042280 114.52167038 189.69874318 C 11 10 9 1.516938149019 109.32881594 312.75336598 C 12 11 10 1.538775465047 112.73456982 64.15886130 C 13 12 11 1.539640744487 107.26735815 202.13251018 C 13 12 11 1.535101871668 110.65443990 83.04833032 C 9 7 6 1.429074142716 121.26500476 211.86414821 C 16 9 7 1.531803231214 121.02135129 1.61721658 C 17 16 9 1.525249147440 115.46168326 352.47670712 C 18 17 16 1.521176174786 111.19894829 36.95368998 C 19 18 17 1.528141336997 112.05431935 172.88953446 H 1 2 3 1.092698859633 122.45487022 357.65872838 H 1 2 3 1.091007099941 120.86441259 177.69880790 H 2 1 3 1.096775306844 118.65603804 182.41808850 H 4 3 2 1.099847701242 110.46720060 303.97895181 H 4 3 2 1.100700431145 112.91550405 183.37374671 H 4 3 2 1.098880102517 109.90315558 62.60661227 H 5 3 2 1.099964543963 109.93478345 292.70408767 H 5 3 2 1.102017673458 108.94649294 48.62172885 H 6 5 3 1.099495990629 108.39876820 181.14676848 H 6 5 3 1.103321843662 109.78903690 64.62057764 H 8 7 6 1.098588380056 110.58510059 316.87847542 H 8 7 6 1.099074667805 112.98406882 195.22636586 H 8 7 6 1.097494747089 109.27318784 75.39925429 H 10 9 7 1.106936048324 105.04142602 67.56701188 H 10 9 7 1.098581930187 108.59992866 315.51300021 H 11 10 9 1.103339085740 109.63201092 74.41505816 H 11 10 9 1.097261660140 109.39045294 190.55876632 H 12 11 10 1.103328740990 108.55152018 303.20741520 H 12 11 10 1.099158845006 111.33784380 186.24870048 H 14 13 12 1.097236615174 112.87148105 195.61415149 H 14 13 12 1.101067186363 111.76609129 72.33815621 H 14 13 12 1.099115254836 108.20589235 314.02584101 H 15 13 12 1.099305379573 111.71616142 182.45212736 H 15 13 12 1.100920090250 111.89337473 304.09271488 H 15 13 12 1.098831584555 109.51696565 63.52594719 H 16 9 7 1.201625280443 69.29265456 97.48790211 H 17 16 9 1.100913376640 107.16545697 115.10399646 H 17 16 9 1.095113061378 108.09169278 228.47065073 H 18 17 16 1.100579590195 110.69235381 274.96484371 H 18 17 16 1.098645289827 109.18601223 158.53222142 H 19 18 17 1.106960721067 107.96097319 54.66828178 H 20 19 18 1.103340125160 109.54333149 57.01563497 H 20 19 18 1.102210781535 108.23059656 302.13345712 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515901403852 0.00000000 0.00000000 C 2 1 0 2.867295053585 126.37894937 0.00000000 C 3 2 1 2.908889346132 107.66579971 269.67142499 C 3 2 1 2.905274332738 111.31467108 31.14210478 C 5 3 2 2.890172543315 113.60004901 171.35023925 C 6 5 3 2.913327073349 112.24780289 303.18900372 C 7 6 5 2.947141068757 109.80918095 291.76507773 C 7 6 5 2.850330348993 113.62392397 179.47557908 C 9 7 6 2.827106439584 118.65889884 29.62188062 C 10 9 7 2.873113237745 114.52167038 189.69874318 C 11 10 9 2.866597663743 109.32881594 312.75336598 C 12 11 10 2.907864210536 112.73456982 64.15886130 C 13 12 11 2.909499351708 107.26735815 202.13251018 C 13 12 11 2.900922125122 110.65443990 83.04833032 C 9 7 6 2.700558754801 121.26500476 211.86414821 C 16 9 7 2.894688598049 121.02135129 1.61721658 C 17 16 9 2.882303174658 115.46168326 352.47670712 C 18 17 16 2.874606371792 111.19894829 36.95368998 C 19 18 17 2.887768620848 112.05431935 172.88953446 H 1 2 3 2.064901591555 122.45487022 357.65872838 H 1 2 3 2.061704629053 120.86441259 177.69880790 H 2 1 3 2.072604960383 118.65603804 182.41808850 H 4 3 2 2.078410944370 110.46720060 303.97895181 H 4 3 2 2.080022370353 112.91550405 183.37374671 H 4 3 2 2.076582447772 109.90315558 62.60661227 H 5 3 2 2.078631745114 109.93478345 292.70408767 H 5 3 2 2.082511597577 108.94649294 48.62172885 H 6 5 3 2.077746307632 108.39876820 181.14676848 H 6 5 3 2.084976122094 109.78903690 64.62057764 H 8 7 6 2.076031172213 110.58510059 316.87847542 H 8 7 6 2.076950122881 112.98406882 195.22636586 H 8 7 6 2.073964505415 109.27318784 75.39925429 H 10 9 7 2.091805979097 105.04142602 67.56701188 H 10 9 7 2.076018983728 108.59992866 315.51300021 H 11 10 9 2.085008704900 109.63201092 74.41505816 H 11 10 9 2.073524034917 109.39045294 190.55876632 H 12 11 10 2.084989156155 108.55152018 303.20741520 H 12 11 10 2.077109194738 111.33784380 186.24870048 H 14 13 12 2.073476706790 112.87148105 195.61415149 H 14 13 12 2.080715437273 111.76609129 72.33815621 H 14 13 12 2.077026821255 108.20589235 314.02584101 H 15 13 12 2.077386104940 111.71616142 182.45212736 H 15 13 12 2.080437465904 111.89337473 304.09271488 H 15 13 12 2.076490762112 109.51696565 63.52594719 H 16 9 7 2.270742695633 69.29265456 97.48790211 H 17 16 9 2.080424779020 107.16545697 115.10399646 H 17 16 9 2.069463771685 108.09169278 228.47065073 H 18 17 16 2.079794014051 110.69235381 274.96484371 H 18 17 16 2.076138716096 109.18601223 158.53222142 H 19 18 17 2.091852603825 107.96097319 54.66828178 H 20 19 18 2.085010669119 109.54333149 57.01563497 H 20 19 18 2.082876518957 108.23059656 302.13345712 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19149 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43520 la=0 lb=0: 6651 shell pairs la=1 lb=0: 7315 shell pairs la=1 lb=1: 2045 shell pairs la=2 lb=0: 1946 shell pairs la=2 lb=1: 1048 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.304571017788 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.590e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554541 Total number of batches ... 8688 Average number of points per batch ... 63 Average number of grid points per atom ... 10463 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57809 Total number of batches ... 484 Average number of points per batch ... 119 Average number of grid points per atom ... 1091 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124936 Total number of batches ... 1005 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243094 Total number of batches ... 1926 Average number of points per batch ... 126 Average number of grid points per atom ... 4587 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7717297281124047 0.00e+00 4.24e-05 2.14e-03 1.05e-02 0.700 5.5 2 -780.7719189847380221 -1.89e-04 3.89e-05 2.07e-03 8.69e-03 0.700 2.0 ***Turning on AO-DIIS*** 3 -780.7720799931680631 -1.61e-04 3.58e-05 1.99e-03 6.94e-03 0.700 2.0 4 -780.7722086140734064 -1.29e-04 9.65e-05 5.42e-03 5.24e-03 0.000 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7725815821941069 -3.73e-04 1.06e-05 4.44e-04 6.02e-04 2.2 *** Restarting incremental Fock matrix formation *** 6 -780.7725856077559001 -4.03e-06 6.53e-06 2.56e-04 1.23e-04 5.5 7 -780.7725865360694115 -9.28e-07 4.00e-06 1.43e-04 3.90e-05 2.9 8 -780.7725866588048120 -1.23e-07 1.54e-06 1.00e-04 9.23e-06 2.7 9 -780.7725866686337213 -9.83e-09 5.44e-07 3.19e-05 6.14e-06 2.4 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.626 sec) Old exchange energy : -62.124168697 Eh New exchange energy : -62.124188544 Eh Exchange energy change after final integration : -0.000019846 Eh Total energy after final integration : -780.772606515 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77260651486858 Eh -21245.90274 eV Components: Nuclear Repulsion : 1735.30457101778848 Eh 47220.03800 eV Electronic Energy : -2516.07715768642174 Eh -68465.94020 eV One Electron Energy: -4479.64494542976172 Eh -121897.33611 eV Two Electron Energy: 1963.56778774333975 Eh 53431.39590 eV Virial components: Potential Energy : -1551.97160534472687 Eh -42231.29438 eV Kinetic Energy : 771.19899882985840 Eh 20985.39163 eV Virial Ratio : 2.01241392649567 DFT components: N(Alpha) : 75.999988195543 electrons N(Beta) : 75.999988195543 electrons N(Total) : 151.999976391085 electrons E(XC) : -58.013591365893 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 9.8289e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1908e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.4443e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 6.0210e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.1379e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.2883e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 36 sec Finished LeanSCF after 38.8 sec Maximum memory used throughout the entire LEANSCF-calculation: 104.5 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1609, 0.0018, -0.0512) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.772606514869 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.1 sec) XC gradient ... done ( 5.1 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000806352 -0.000589853 0.001077088 2 C : -0.000391860 0.000455444 -0.000180620 3 C : 0.000448857 -0.000660060 0.000497311 4 C : 0.000533722 0.000768491 0.000224219 5 C : -0.000696144 -0.000215454 -0.000571278 6 C : 0.000035665 0.000068488 0.000041202 7 C : 0.000029928 -0.000192497 0.000404447 8 C : -0.000188599 -0.000060348 0.000009354 9 C : -0.001004296 -0.000708835 -0.000352305 10 C : -0.000018849 -0.000500094 0.000357589 11 C : -0.000045689 0.000044105 -0.000112744 12 C : 0.000021616 -0.000107951 -0.000067176 13 C : -0.000022696 -0.000044781 -0.000238168 14 C : 0.000014181 0.000114300 0.000071258 15 C : -0.000171114 0.000043455 -0.000196313 16 C : 0.001579511 0.000982735 0.002097918 17 C : -0.000396830 -0.000470448 0.000286709 18 C : -0.000278050 -0.000064974 -0.000326148 19 C : 0.000010094 0.000038577 0.000086729 20 C : 0.000060700 -0.000222249 0.000023007 21 H : 0.000023219 -0.000099860 -0.000082778 22 H : -0.000003951 -0.000008117 0.000002533 23 H : -0.000733098 0.000538702 -0.000972272 24 H : -0.000045407 -0.000031992 0.000014224 25 H : 0.000022319 0.000033575 -0.000012209 26 H : 0.000014480 0.000017388 -0.000011538 27 H : -0.000067429 0.000019260 0.000009403 28 H : 0.000016186 -0.000022588 -0.000014106 29 H : -0.000025390 -0.000001111 0.000025116 30 H : 0.000022100 -0.000028216 -0.000017742 31 H : 0.000154589 -0.000017147 -0.000049470 32 H : -0.000051505 0.000109497 0.000075360 33 H : 0.000013312 -0.000005566 0.000025924 34 H : 0.000064135 0.000001612 -0.000075795 35 H : 0.000018166 -0.000021726 -0.000000405 36 H : 0.000094338 0.000022412 0.000030786 37 H : -0.000010380 -0.000012588 0.000042497 38 H : -0.000026303 -0.000055705 -0.000049563 39 H : 0.000021639 -0.000009970 0.000041513 40 H : -0.000003089 0.000001414 -0.000006159 41 H : 0.000029619 0.000011241 0.000008658 42 H : -0.000018791 -0.000029230 -0.000026332 43 H : 0.000079483 -0.000019911 -0.000003384 44 H : -0.000015672 0.000040105 0.000015272 45 H : -0.000014693 -0.000032056 0.000032882 46 H : -0.000438789 0.000768164 -0.002183373 47 H : 0.000464724 0.000075921 0.000050890 48 H : 0.000080300 -0.000135055 -0.000005260 49 H : -0.000004265 0.000222565 0.000084885 50 H : 0.000040310 0.000018186 -0.000066491 51 H : -0.000018313 0.000018488 -0.000014194 52 H : 0.000001677 -0.000057503 -0.000015443 53 H : -0.000010018 0.000011761 0.000014490 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000001 Difference to rotation invariance: : -0.0004620808 0.0002375934 0.0002420801 Norm of the Cartesian gradient ... 0.0048990778 RMS gradient ... 0.0003885221 MAX gradient ... 0.0021833735 ------- TIMINGS ------- Total SCF gradient time .... 23.061 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.152 sec ( 0.7%) RI-J Coulomb gradient .... 0.694 sec ( 3.0%) COSX gradient .... 17.081 sec ( 74.1%) XC gradient .... 5.132 sec ( 22.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 108.9 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.772606515 Eh Current gradient norm .... 0.004899078 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002215441 -0.000287699 0.000397008 0.002124365 0.002788670 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00221544 and components: 1. -0.00007771 2. 0.00073209 3. -0.00056194 4. -0.00052075 5. -0.00164339 6. -0.00222392 7. 0.02494662 8. -0.05061231 9. -0.02992620 10. -0.00062032 11. 0.00139232 12. 0.00121328 13. -0.00505539 14. -0.00640809 15. 0.03187837 16. 0.03037097 17. 0.02385973 18. 0.00278198 19. 0.00051686 20. 0.00370086 21. 0.00167163 22. -0.00075891 23. 0.00032840 24. 0.00000454 25. 0.00076941 26. -0.00018899 27. -0.00012071 28. 0.00008503 29. -0.00001856 30. 0.00067994 31. 0.00044755 32. -0.00120486 33. -0.00134989 34. 0.00050985 35. 0.00091573 36. 0.00516554 37. 0.00540100 38. 0.00041745 39. -0.00024493 40. 0.00070625 41. -0.00006307 42. -0.00008797 43. 0.00109823 44. 0.00062691 45. 0.00134246 46. 0.00055552 47. 0.00015709 48. -0.18506556 49. 0.47285248 50. -0.00287799 51. -0.00162476 52. 0.00076779 53. 0.00002519 54. -0.00238335 55. 0.00057160 56. -0.00017732 57. -0.00048597 58. 0.00020685 59. 0.00027446 60. 0.00101534 61. -0.00288796 62. 0.00197358 63. -0.00176014 64. 0.00243150 65. -0.00444448 66. 0.00245499 67. 0.00029343 68. 0.00094540 69. 0.00003254 70. -0.00007952 71. -0.00104747 72. -0.00117713 73. 0.00165560 74. 0.00056107 75. 0.00228394 76. -0.00016088 77. -0.00315005 78. 0.00036872 79. 0.00040106 80. 0.00050779 81. 0.00070126 82. -0.00117619 83. 0.00501642 84. -0.00133638 85. -0.00371806 86. 0.00063666 87. 0.01693365 88. -0.00773813 89. 0.01484296 90. -0.05124697 91. 0.02437949 92. -0.00129741 93. 0.01185467 94. -0.02259955 95. 0.00607605 96. 0.01144188 97. -0.00254166 98. -0.00384337 99. 0.00825776 100. -0.16502832 101. -0.04768622 102. 0.10638689 103. 0.01018490 104. -0.02067483 105. 0.00874165 106. 0.01678280 107. -0.01844876 108. -0.00749295 109. 0.00326437 110. -0.00663577 111. -0.00732404 112. 0.00541036 113. 0.00217496 114. -0.00033656 115. 0.00037743 116. -0.00003320 117. -0.00292120 118. -0.00167104 119. 0.00519258 120. 0.00189266 121. 0.00332453 122. -0.00570704 123. -0.00318864 124. 0.00007537 125. -0.01060306 126. 0.01568778 127. -0.00427124 128. 0.00311817 129. -0.00398548 130. 0.00023191 131. 0.00632050 132. -0.00264903 133. -0.00194605 134. 0.00196426 135. 0.00110805 136. 0.00068657 137. 0.00852014 138. -0.00209499 139. -0.00241414 140. -0.00554119 141. -0.00046689 142. -0.01238707 143. -0.04654485 144. 0.26106839 145. -0.00777197 146. -0.02410740 147. 0.00304364 148. -0.00432502 149. -0.01266272 150. 0.01833080 151. -0.00530804 152. 0.00221109 153. 0.01168716 154. -0.00573441 155. 0.00391475 156. -0.00651492 157. -0.00409451 158. -0.00004637 159. 0.00202170 160. 0.00619397 161. 0.00625876 162. -0.00231311 163. -0.00654292 164. -0.00472498 165. -0.00188235 166. -0.00309192 167. 0.00131715 168. -0.00077397 169. -0.00271233 170. 0.00652125 171. -0.09604007 172. 0.00245918 173. 0.00501980 174. 0.00174266 175. 0.00573632 176. 0.00909967 177. 0.01415125 178. 0.00677786 179. 0.01093174 180. 0.01231918 181. 0.00469444 182. 0.00428695 183. 0.00248867 184. 0.00006995 185. 0.00186822 186. 0.00289616 187. 0.01542055 188. 0.01185153 189. 0.01467461 190. 0.01289790 191. 0.01437418 192. 0.01362825 193. -0.00617210 194. -0.00408980 195. -0.00258898 196. -0.00405222 197. -0.00050668 198. -0.00046909 199. 0.03524287 200. -0.00963335 201. -0.01469625 202. -0.00860860 203. 0.04030577 204. 0.04133053 205. 0.04319684 206. 0.04310850 207. 0.04169277 208. 0.05721341 209. 0.02767620 210. 0.05712507 211. 0.02347757 212. 0.00253549 213. -0.05413297 214. -0.08487785 215. -0.10581993 216. 0.05422244 217. 0.05814795 218. -0.15797416 219. -0.05114840 220. 0.06283401 221. -0.15328810 222. -0.04646234 223. 0.00513875 224. 0.00533474 225. -0.00091662 226. 0.00935624 227. 0.00955223 228. -0.00513411 229. 0.02734156 230. 0.02274659 231. 0.02093131 232. 0.01929785 233. 0.02570810 234. 0.02111314 235. 0.05615213 236. 0.05354554 237. 0.06036028 238. 0.05816514 239. 0.05555855 240. 0.06237329 241. 0.00517793 242. 0.00688673 243. 0.00891623 244. 0.00166625 245. 0.00337506 246. 0.00540456 247. 0.01144142 248. 0.02608134 249. 0.02618687 250. 0.01987128 251. 0.03451120 252. 0.03461673 253. 0.03226762 254. 0.02535648 255. -0.20627509 256. -0.21318623 257. -0.22051168 258. -0.15132157 259. 0.01836986 260. -0.09128928 261. 0.01803104 262. 0.09981862 263. 0.26951005 264. 0.15985091 265. -0.22736667 266. -0.16121990 267. 0.07744245 268. -0.21928233 269. -0.15313557 270. 0.08552678 271. -0.03389119 272. -0.04068564 273. -0.04494946 274. -0.03419324 275. -0.04098770 276. -0.04525152 277. 0.01624913 278. 0.02832190 279. 0.02502664 280. 0.00656788 281. 0.01864065 282. 0.01534539 283. -0.02699740 284. 0.03158440 285. 0.02658399 286. -0.01630029 287. 0.04228151 288. 0.03728110 289. -0.01642569 290. -0.02422338 291. -0.01806607 292. -0.00743361 293. -0.00537750 294. -0.00163749 295. -0.00897991 296. -0.00692379 297. -0.01859381 298. -0.00318378 299. -0.01695343 300. -0.02475111 301. 0.01463937 302. -0.02617410 303. 0.04480606 304. 0.09440617 Lambda that maximizes along the TS mode: 0.00000702 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00029826 step = -0.04998943 In cycle 2: lambdaN = -0.00030887 step = 0.00001060 In cycle 3: lambdaN = -0.00033017 step = 0.00002131 In cycle 4: lambdaN = -0.00037316 step = 0.00004299 In cycle 5: lambdaN = -0.00046029 step = 0.00008713 In cycle 6: lambdaN = -0.00063684 step = 0.00017655 In cycle 7: lambdaN = -0.00098445 step = 0.00034761 In cycle 8: lambdaN = -0.00158602 step = 0.00060157 In cycle 9: lambdaN = -0.00228075 step = 0.00069473 In cycle 10: lambdaN = -0.00259826 step = 0.00031751 In cycle 11: lambdaN = -0.00262747 step = 0.00002921 In cycle 12: lambdaN = -0.00262765 step = 0.00000019 In cycle 13: lambdaN = -0.00262765 step = 0.00000000 Lambda that minimizes along all other modes: -0.00262765 Calculated stepsize too large ( 0.7042 > 0.1000). Scaled with 0.1420. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0057353933 Transforming coordinates: Iter 0: RMS(Cart)= 0.0169879593 RMS(Int)= 0.3603417444 done Storing new coordinates .... done The predicted energy change is .... 0.001861553 Previously predicted energy change .... 0.001178285 Actually observed energy change .... -0.000202568 Ratio of predicted to observed change .... 0.171917349 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002025676 0.0000050000 NO RMS gradient 0.0002029196 0.0001000000 NO MAX gradient 0.0013768900 0.0003000000 NO RMS step 0.0057353933 0.0020000000 NO MAX step 0.0426012512 0.0040000000 NO ........................................................ Max(Bonds) 0.0061 Max(Angles) 0.33 Max(Dihed) 2.44 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3314 0.000101 -0.0000 1.3313 2. B(C 2,C 1) 1.5173 -0.000204 -0.0009 1.5164 3. B(C 3,C 2) 1.5393 0.000010 0.0001 1.5394 4. B(C 4,C 2) 1.5374 -0.000058 -0.0007 1.5367 5. B(C 5,C 4) 1.5294 -0.000016 -0.0001 1.5293 6. B(C 6,C 5) 1.5417 0.000020 0.0000 1.5417 7. B(C 7,C 6) 1.5596 -0.000037 0.0001 1.5597 8. B(C 8,C 6) 1.5083 -0.000197 -0.0004 1.5079 9. B(C 9,C 8) 1.4960 -0.000290 -0.0003 1.4957 10. B(C 10,C 9) 1.5204 -0.000051 -0.0000 1.5204 11. B(C 11,C 10) 1.5169 0.000007 0.0000 1.5170 12. B(C 12,C 11) 1.5388 -0.000214 0.0000 1.5388 13. B(C 13,C 12) 1.5396 -0.000064 -0.0001 1.5396 14. B(C 14,C 12) 1.5351 -0.000097 0.0000 1.5351 15. B(C 15,C 8) 1.4291 -0.000794 0.0007 1.4298 16. B(C 15,C 12) 1.5547 -0.000023 0.0005 1.5552 17. B(C 16,C 15) 1.5318 0.000326 -0.0000 1.5318 18. B(C 17,C 16) 1.5252 -0.000156 0.0002 1.5254 19. B(C 18,C 17) 1.5212 -0.000016 -0.0000 1.5211 20. B(C 18,C 6) 1.5498 -0.000111 0.0001 1.5499 21. B(C 19,C 18) 1.5281 0.000009 0.0001 1.5282 22. B(C 19,C 2) 1.5405 0.000073 0.0002 1.5408 23. B(H 20,C 0) 1.0927 -0.000124 -0.0002 1.0925 24. B(H 21,C 0) 1.0910 -0.000003 -0.0000 1.0910 25. B(H 22,C 1) 1.0968 -0.000040 0.0001 1.0969 26. B(H 23,C 3) 1.0998 0.000022 0.0000 1.0999 27. B(H 24,C 3) 1.1007 -0.000022 -0.0000 1.1007 28. B(H 25,C 3) 1.0989 0.000013 -0.0000 1.0989 29. B(H 26,C 4) 1.1000 -0.000034 0.0001 1.1000 30. B(H 27,C 4) 1.1020 0.000002 0.0001 1.1021 31. B(H 28,C 5) 1.0995 0.000001 -0.0000 1.0995 32. B(H 29,C 5) 1.1033 -0.000006 0.0000 1.1033 33. B(H 30,C 7) 1.0986 -0.000006 -0.0000 1.0986 34. B(H 31,C 7) 1.0991 -0.000012 0.0000 1.0991 35. B(H 32,C 7) 1.0975 -0.000006 0.0000 1.0975 36. B(H 33,C 9) 1.1069 0.000055 0.0001 1.1070 37. B(H 34,C 9) 1.0986 0.000012 0.0000 1.0986 38. B(H 35,C 10) 1.1033 0.000026 -0.0000 1.1033 39. B(H 36,C 10) 1.0973 0.000001 0.0000 1.0973 40. B(H 37,C 11) 1.1033 0.000013 0.0000 1.1033 41. B(H 38,C 11) 1.0992 -0.000000 -0.0000 1.0992 42. B(H 39,C 13) 1.0972 -0.000002 0.0000 1.0973 43. B(H 40,C 13) 1.1011 0.000011 -0.0000 1.1011 44. B(H 41,C 13) 1.0991 0.000000 0.0000 1.0991 45. B(H 42,C 14) 1.0993 0.000030 -0.0000 1.0993 46. B(H 43,C 14) 1.1009 0.000011 -0.0000 1.1009 47. B(H 44,C 14) 1.0988 0.000014 0.0000 1.0988 48. B(H 45,C 15) 1.2016 -0.001377 -0.0002 1.2015 49. B(H 45,C 8) 1.5072 -0.001236 0.0061 1.5133 0.47 50. B(H 46,C 16) 1.1009 -0.000038 -0.0000 1.1009 51. B(H 47,C 16) 1.0951 -0.000032 0.0000 1.0951 52. B(H 48,C 17) 1.1006 -0.000004 -0.0000 1.1006 53. B(H 49,C 17) 1.0986 -0.000006 -0.0000 1.0986 54. B(H 50,C 18) 1.1070 -0.000021 -0.0000 1.1069 55. B(H 51,C 19) 1.1033 0.000003 -0.0000 1.1033 56. B(H 52,C 19) 1.1022 -0.000013 -0.0000 1.1022 57. A(H 20,C 0,H 21) 116.68 -0.000022 -0.01 116.68 58. A(C 1,C 0,H 21) 120.86 -0.000038 -0.04 120.82 59. A(C 1,C 0,H 20) 122.45 0.000061 0.05 122.50 60. A(C 2,C 1,H 22) 114.93 -0.000354 -0.20 114.73 61. A(C 0,C 1,C 2) 126.38 0.000462 0.19 126.57 62. A(C 0,C 1,H 22) 118.66 -0.000104 0.01 118.66 63. A(C 4,C 2,C 19) 108.49 -0.000149 0.04 108.54 64. A(C 3,C 2,C 4) 110.68 -0.000108 0.02 110.69 65. A(C 1,C 2,C 4) 111.31 0.000297 0.12 111.44 66. A(C 1,C 2,C 3) 107.67 -0.000172 -0.11 107.56 67. A(C 3,C 2,C 19) 110.82 0.000277 -0.02 110.80 68. A(C 1,C 2,C 19) 107.84 -0.000138 -0.06 107.79 69. A(H 24,C 3,H 25) 108.09 0.000019 0.01 108.10 70. A(H 23,C 3,H 25) 107.64 0.000009 0.02 107.65 71. A(H 23,C 3,H 24) 107.65 -0.000006 -0.03 107.62 72. A(C 2,C 3,H 23) 110.47 0.000018 0.01 110.48 73. A(C 2,C 3,H 25) 109.90 -0.000022 0.01 109.91 74. A(C 2,C 3,H 24) 112.92 -0.000016 -0.01 112.90 75. A(C 5,C 4,H 26) 108.16 -0.000046 -0.01 108.16 76. A(C 2,C 4,H 27) 108.95 -0.000035 0.01 108.96 77. A(C 2,C 4,C 5) 113.60 0.000119 -0.01 113.59 78. A(C 2,C 4,H 26) 109.93 -0.000042 -0.01 109.93 79. A(C 5,C 4,H 27) 109.79 0.000021 -0.01 109.78 80. A(H 26,C 4,H 27) 106.14 -0.000025 0.02 106.16 81. A(C 6,C 5,H 28) 110.27 -0.000037 -0.00 110.27 82. A(C 4,C 5,C 6) 112.25 -0.000048 0.03 112.27 83. A(C 4,C 5,H 28) 108.40 0.000044 0.00 108.40 84. A(C 4,C 5,H 29) 109.79 0.000006 -0.01 109.78 85. A(C 6,C 5,H 29) 109.02 0.000012 -0.01 109.01 86. A(H 28,C 5,H 29) 106.97 0.000027 -0.00 106.97 87. A(C 5,C 6,C 18) 109.01 -0.000023 0.01 109.02 88. A(C 7,C 6,C 18) 112.12 -0.000002 -0.01 112.11 89. A(C 8,C 6,C 18) 111.13 0.000062 -0.01 111.12 90. A(C 7,C 6,C 8) 101.02 -0.000106 -0.01 101.01 91. A(C 5,C 6,C 8) 113.62 0.000066 -0.01 113.62 92. A(C 5,C 6,C 7) 109.81 0.000000 0.01 109.82 93. A(H 30,C 7,H 32) 107.81 -0.000004 0.02 107.83 94. A(C 6,C 7,H 32) 109.27 -0.000044 -0.03 109.25 95. A(H 30,C 7,H 31) 108.36 0.000003 0.00 108.36 96. A(C 6,C 7,H 31) 112.98 -0.000014 0.01 112.99 97. A(C 6,C 7,H 30) 110.59 0.000032 -0.00 110.58 98. A(H 31,C 7,H 32) 107.66 0.000027 0.00 107.66 99. A(C 6,C 8,C 15) 121.27 0.000058 -0.00 121.26 100. A(C 15,C 8,H 45) 48.22 -0.000208 -0.13 48.09 101. A(C 9,C 8,H 45) 102.95 -0.000010 0.04 102.99 102. A(C 6,C 8,H 45) 115.39 0.000014 0.07 115.46 103. A(C 6,C 8,C 9) 118.66 -0.000001 0.01 118.67 104. A(C 9,C 8,C 15) 120.04 -0.000065 -0.02 120.02 105. A(C 8,C 9,C 10) 114.52 0.000095 0.02 114.54 106. A(C 10,C 9,H 34) 111.85 0.000007 0.02 111.87 107. A(H 33,C 9,H 34) 105.12 -0.000001 -0.02 105.10 108. A(C 8,C 9,H 34) 108.60 -0.000029 0.00 108.60 109. A(C 10,C 9,H 33) 111.08 0.000019 -0.01 111.07 110. A(C 8,C 9,H 33) 105.04 -0.000106 -0.02 105.02 111. A(C 9,C 10,C 11) 109.33 -0.000081 -0.00 109.33 112. A(C 11,C 10,H 36) 111.37 0.000036 -0.00 111.37 113. A(H 35,C 10,H 36) 106.26 -0.000032 0.01 106.26 114. A(C 9,C 10,H 36) 109.39 0.000050 -0.01 109.38 115. A(C 11,C 10,H 35) 110.81 0.000075 -0.00 110.81 116. A(C 9,C 10,H 35) 109.63 -0.000047 0.01 109.64 117. A(C 10,C 11,C 12) 112.73 -0.000132 0.00 112.74 118. A(H 37,C 11,H 38) 106.53 0.000014 -0.00 106.53 119. A(C 12,C 11,H 38) 108.41 0.000022 -0.00 108.41 120. A(C 10,C 11,H 38) 111.34 0.000035 -0.00 111.34 121. A(C 12,C 11,H 37) 109.07 -0.000008 0.00 109.08 122. A(C 10,C 11,H 37) 108.55 0.000077 0.00 108.55 123. A(C 11,C 12,C 14) 110.65 0.000031 -0.02 110.64 124. A(C 11,C 12,C 13) 107.27 -0.000001 0.01 107.28 125. A(C 14,C 12,C 15) 109.44 0.000063 -0.03 109.41 126. A(C 13,C 12,C 15) 108.90 -0.000015 0.05 108.96 127. A(C 11,C 12,C 15) 111.27 -0.000049 -0.01 111.26 128. A(C 13,C 12,C 14) 109.25 -0.000032 -0.01 109.24 129. A(H 39,C 13,H 41) 107.16 -0.000037 0.00 107.16 130. A(H 40,C 13,H 41) 107.61 0.000006 -0.00 107.61 131. A(C 12,C 13,H 41) 108.21 0.000064 0.00 108.21 132. A(H 39,C 13,H 40) 108.99 0.000014 -0.00 108.99 133. A(C 12,C 13,H 40) 111.77 -0.000057 0.01 111.77 134. A(C 12,C 13,H 39) 112.87 0.000011 -0.01 112.86 135. A(H 43,C 14,H 44) 107.77 -0.000001 0.00 107.77 136. A(H 42,C 14,H 44) 107.45 -0.000019 -0.00 107.45 137. A(C 12,C 14,H 44) 109.52 0.000082 0.00 109.52 138. A(H 42,C 14,H 43) 108.31 0.000019 0.00 108.32 139. A(C 12,C 14,H 43) 111.89 -0.000013 0.00 111.89 140. A(C 12,C 14,H 42) 111.72 -0.000067 0.00 111.72 141. A(C 16,C 15,H 45) 105.32 0.000023 0.02 105.34 142. A(C 12,C 15,C 16) 115.87 -0.000260 -0.01 115.86 143. A(C 12,C 15,H 45) 107.65 0.000173 -0.14 107.51 144. A(C 8,C 15,H 45) 69.29 -0.000035 0.33 69.62 0.26 145. A(C 8,C 15,C 16) 121.02 0.000080 -0.02 121.00 146. A(C 8,C 15,C 12) 121.64 0.000162 -0.04 121.60 147. A(H 46,C 16,H 47) 105.58 0.000082 -0.02 105.56 148. A(C 15,C 16,C 17) 115.46 -0.000097 0.05 115.51 149. A(C 17,C 16,H 47) 110.27 -0.000084 -0.04 110.23 150. A(C 15,C 16,H 47) 108.09 0.000078 -0.01 108.08 151. A(C 17,C 16,H 46) 109.77 -0.000102 0.03 109.80 152. A(C 15,C 16,H 46) 107.17 0.000148 -0.02 107.15 153. A(C 16,C 17,C 18) 111.20 -0.000136 0.07 111.27 154. A(C 18,C 17,H 49) 110.02 0.000007 -0.01 110.00 155. A(C 16,C 17,H 49) 109.19 0.000046 0.00 109.19 156. A(C 18,C 17,H 48) 109.53 0.000062 -0.03 109.49 157. A(H 48,C 17,H 49) 106.09 -0.000007 -0.01 106.08 158. A(C 16,C 17,H 48) 110.69 0.000035 -0.01 110.68 159. A(C 6,C 18,C 17) 110.78 -0.000008 0.01 110.79 160. A(C 19,C 18,H 50) 107.53 0.000023 0.02 107.54 161. A(C 17,C 18,H 50) 107.96 -0.000002 0.03 107.99 162. A(C 6,C 18,H 50) 106.11 -0.000038 -0.00 106.11 163. A(C 17,C 18,C 19) 112.05 -0.000033 -0.04 112.02 164. A(C 6,C 18,C 19) 112.08 0.000056 -0.01 112.07 165. A(H 51,C 19,H 52) 105.78 -0.000002 0.00 105.78 166. A(C 18,C 19,H 52) 108.23 -0.000040 -0.01 108.22 167. A(C 2,C 19,H 52) 109.25 -0.000019 0.01 109.26 168. A(C 18,C 19,H 51) 109.54 0.000019 0.01 109.55 169. A(C 2,C 19,H 51) 109.16 0.000000 -0.01 109.15 170. A(C 2,C 19,C 18) 114.51 0.000038 -0.00 114.51 171. A(C 8,H 45,C 15) 62.49 0.000243 -0.19 62.29 172. D(H 22,C 1,C 0,H 20) -179.92 -0.000069 -0.03 -179.95 173. D(C 2,C 1,C 0,H 21) 177.70 0.000054 -0.08 177.62 174. D(H 22,C 1,C 0,H 21) 0.12 -0.000062 0.02 0.13 175. D(C 2,C 1,C 0,H 20) -2.34 0.000047 -0.13 -2.47 176. D(C 3,C 2,C 1,C 0) -90.33 0.001096 -2.44 -92.77 177. D(C 4,C 2,C 1,H 22) -151.20 0.001150 -2.44 -153.64 178. D(C 19,C 2,C 1,C 0) 150.04 0.000939 -2.44 147.60 179. D(C 4,C 2,C 1,C 0) 31.14 0.001033 -2.44 28.70 180. D(C 3,C 2,C 1,H 22) 87.33 0.001213 -2.44 84.89 181. D(H 24,C 3,C 2,C 19) -58.91 -0.000039 0.05 -58.86 182. D(H 24,C 3,C 2,C 4) 61.51 -0.000114 0.10 61.61 183. D(H 23,C 3,C 2,C 4) -177.89 -0.000120 0.06 -177.83 184. D(H 23,C 3,C 2,C 1) -56.02 0.000070 0.15 -55.87 185. D(H 24,C 3,C 2,C 1) -176.63 0.000076 0.19 -176.43 186. D(H 23,C 3,C 2,C 19) 61.70 -0.000045 0.01 61.70 187. D(H 26,C 4,C 2,C 19) 174.19 0.000046 -0.05 174.14 188. D(C 5,C 4,C 2,C 1) 171.35 -0.000032 0.00 171.35 189. D(H 26,C 4,C 2,C 3) 52.40 -0.000134 -0.06 52.34 190. D(H 26,C 4,C 2,C 1) -67.30 -0.000041 -0.02 -67.32 191. D(C 5,C 4,C 2,C 19) 52.84 0.000054 -0.03 52.81 192. D(C 5,C 4,C 2,C 3) -68.95 -0.000125 -0.04 -68.99 193. D(H 28,C 5,C 4,H 27) -56.59 0.000011 0.02 -56.57 194. D(H 28,C 5,C 4,H 26) 58.81 -0.000033 0.04 58.85 195. D(C 6,C 5,C 4,H 27) 65.45 -0.000037 0.04 65.49 196. D(H 28,C 5,C 4,C 2) -178.85 -0.000042 0.02 -178.84 197. D(C 6,C 5,C 4,H 26) -179.15 -0.000081 0.06 -179.09 198. D(C 6,C 5,C 4,C 2) -56.81 -0.000090 0.03 -56.78 199. D(C 8,C 6,C 5,C 4) 179.48 0.000062 -0.02 179.46 200. D(C 7,C 6,C 5,H 29) 169.90 -0.000015 -0.02 169.88 201. D(C 7,C 6,C 5,C 4) -68.23 -0.000031 -0.02 -68.26 202. D(C 7,C 6,C 5,H 28) 52.74 -0.000034 -0.01 52.73 203. D(C 8,C 6,C 5,H 29) 57.61 0.000078 -0.02 57.59 204. D(C 8,C 6,C 5,H 28) -59.55 0.000059 -0.00 -59.56 205. D(H 31,C 7,C 6,C 8) -44.50 0.000088 -0.14 -44.64 206. D(H 31,C 7,C 6,C 5) -164.77 0.000069 -0.13 -164.91 207. D(H 30,C 7,C 6,C 18) -164.46 0.000117 -0.14 -164.60 208. D(H 30,C 7,C 6,C 8) 77.15 0.000106 -0.13 77.02 209. D(H 31,C 7,C 6,C 18) 73.89 0.000099 -0.15 73.74 210. D(H 30,C 7,C 6,C 5) -43.12 0.000087 -0.13 -43.25 211. D(C 15,C 8,C 6,C 7) 94.35 0.000160 -0.10 94.25 212. D(C 15,C 8,C 6,C 5) -148.14 0.000127 -0.09 -148.23 213. D(C 9,C 8,C 6,C 18) 153.00 -0.000040 -0.08 152.92 214. D(C 9,C 8,C 6,C 7) -87.89 -0.000073 -0.09 -87.99 215. D(C 9,C 8,C 6,C 5) 29.62 -0.000106 -0.09 29.53 216. D(C 15,C 8,C 6,C 18) -24.76 0.000194 -0.08 -24.84 217. D(H 33,C 9,C 8,H 45) -163.59 0.000048 0.07 -163.52 218. D(H 33,C 9,C 8,C 15) -114.65 -0.000189 -0.06 -114.71 219. D(H 33,C 9,C 8,C 6) 67.57 0.000039 -0.07 67.50 220. D(C 10,C 9,C 8,H 45) -41.46 0.000054 0.06 -41.40 221. D(C 10,C 9,C 8,C 15) 7.48 -0.000182 -0.07 7.41 222. D(C 10,C 9,C 8,C 6) -170.30 0.000045 -0.08 -170.38 223. D(H 35,C 10,C 9,H 33) -166.80 0.000004 0.01 -166.79 224. D(H 35,C 10,C 9,C 8) 74.42 0.000062 0.03 74.45 225. D(C 11,C 10,C 9,H 34) -171.35 0.000008 -0.01 -171.35 226. D(C 11,C 10,C 9,H 33) 71.54 -0.000007 0.01 71.55 227. D(C 11,C 10,C 9,C 8) -47.25 0.000050 0.03 -47.21 228. D(H 35,C 10,C 9,H 34) -49.69 0.000020 -0.01 -49.69 229. D(H 37,C 11,C 10,H 35) -177.74 0.000065 -0.00 -177.74 230. D(H 37,C 11,C 10,C 9) -56.79 0.000002 0.00 -56.79 231. D(H 37,C 11,C 10,H 36) 64.21 0.000034 -0.01 64.20 232. D(C 12,C 11,C 10,H 36) -174.84 -0.000008 0.00 -174.84 233. D(C 12,C 11,C 10,H 35) -56.79 0.000024 0.00 -56.78 234. D(C 12,C 11,C 10,C 9) 64.16 -0.000040 0.01 64.17 235. D(C 14,C 12,C 11,H 38) -40.68 0.000067 -0.06 -40.74 236. D(C 14,C 12,C 11,H 37) -156.30 0.000043 -0.06 -156.36 237. D(C 14,C 12,C 11,C 10) 83.05 0.000037 -0.07 82.98 238. D(C 13,C 12,C 11,H 38) 78.41 0.000045 -0.08 78.33 239. D(C 13,C 12,C 11,H 37) -37.21 0.000021 -0.08 -37.29 240. D(C 13,C 12,C 11,C 10) -157.87 0.000016 -0.08 -157.95 241. D(H 40,C 13,C 12,C 15) -48.19 0.000041 -0.03 -48.22 242. D(H 40,C 13,C 12,C 14) -167.68 -0.000008 -0.02 -167.70 243. D(H 40,C 13,C 12,C 11) 72.34 -0.000026 -0.00 72.34 244. D(H 39,C 13,C 12,C 15) 75.09 0.000024 -0.03 75.05 245. D(H 39,C 13,C 12,C 14) -44.40 -0.000025 -0.03 -44.43 246. D(H 39,C 13,C 12,C 11) -164.39 -0.000043 -0.01 -164.39 247. D(H 43,C 14,C 12,C 15) 67.06 0.000021 -0.06 67.00 248. D(H 43,C 14,C 12,C 13) -173.79 0.000022 -0.01 -173.80 249. D(H 43,C 14,C 12,C 11) -55.91 0.000020 -0.02 -55.93 250. D(H 42,C 14,C 12,C 15) -54.58 0.000054 -0.06 -54.64 251. D(H 42,C 14,C 12,C 13) 64.57 0.000055 -0.02 64.56 252. D(H 42,C 14,C 12,C 11) -177.55 0.000053 -0.02 -177.57 253. D(C 16,C 15,C 12,C 14) 68.99 -0.000073 0.25 69.24 254. D(C 16,C 15,C 12,C 13) -50.37 -0.000063 0.24 -50.13 255. D(C 8,C 15,C 12,C 14) -124.68 -0.000150 0.03 -124.65 256. D(C 8,C 15,C 12,C 13) 115.95 -0.000140 0.02 115.97 257. D(C 8,C 15,C 12,C 11) -2.08 -0.000101 -0.02 -2.10 258. D(C 16,C 15,C 8,H 45) -95.87 0.000017 -0.21 -96.08 259. D(C 16,C 15,C 8,C 9) -176.11 0.000121 -0.16 -176.27 260. D(C 16,C 15,C 8,C 6) 1.62 -0.000114 -0.16 1.46 261. D(C 16,C 15,C 12,C 11) -168.41 -0.000024 0.20 -168.21 262. D(C 12,C 15,C 8,H 45) 98.50 0.000143 0.02 98.52 263. D(C 12,C 15,C 8,C 9) 18.27 0.000247 0.06 18.33 0.27 264. D(C 12,C 15,C 8,C 6) -164.01 0.000012 0.07 -163.94 265. D(H 46,C 16,C 15,H 45) 40.36 -0.000180 0.07 40.42 266. D(H 46,C 16,C 15,C 12) -78.48 -0.000264 0.24 -78.24 267. D(H 46,C 16,C 15,C 8) 115.10 -0.000199 0.46 115.56 268. D(C 17,C 16,C 15,H 45) -82.27 -0.000095 0.01 -82.26 269. D(C 17,C 16,C 15,C 12) 158.89 -0.000179 0.18 159.07 270. D(C 17,C 16,C 15,C 8) -7.52 -0.000114 0.40 -7.12 271. D(H 48,C 17,C 16,H 47) 37.82 0.000124 -0.38 37.44 272. D(H 48,C 17,C 16,H 46) 153.73 0.000115 -0.41 153.33 273. D(H 48,C 17,C 16,C 15) -85.04 0.000161 -0.37 -85.41 274. D(C 18,C 17,C 16,H 47) 159.81 0.000133 -0.38 159.43 275. D(C 18,C 17,C 16,H 46) -84.28 0.000123 -0.41 -84.69 276. D(C 18,C 17,C 16,C 15) 36.95 0.000170 -0.38 36.58 277. D(C 19,C 18,C 17,H 49) 51.80 -0.000081 0.15 51.95 278. D(C 19,C 18,C 17,H 48) -64.45 -0.000112 0.20 -64.25 279. D(C 19,C 18,C 17,C 16) 172.89 -0.000107 0.19 173.08 280. D(C 6,C 18,C 17,H 49) 177.79 -0.000038 0.12 177.90 281. D(C 6,C 18,C 17,H 48) 61.54 -0.000070 0.16 61.70 282. D(C 6,C 18,C 17,C 16) -61.12 -0.000065 0.15 -60.97 283. D(C 19,C 18,C 6,C 8) -179.71 -0.000077 0.03 -179.67 284. D(C 19,C 18,C 6,C 7) 68.07 0.000017 0.05 68.12 285. D(C 19,C 18,C 6,C 5) -53.73 0.000034 0.03 -53.69 286. D(C 17,C 18,C 6,C 8) 54.32 -0.000071 0.09 54.41 287. D(C 17,C 18,C 6,C 7) -57.90 0.000024 0.10 -57.80 288. D(C 17,C 18,C 6,C 5) -179.70 0.000041 0.08 -179.62 289. D(C 2,C 19,C 18,H 50) -61.50 0.000011 -0.05 -61.55 290. D(C 2,C 19,C 18,C 17) -179.98 0.000017 -0.07 -180.06 291. D(C 2,C 19,C 18,C 6) 54.74 0.000010 -0.05 54.69 292. D(H 51,C 19,C 2,C 4) 71.00 0.000091 0.02 71.01 293. D(H 51,C 19,C 2,C 3) -167.30 0.000035 0.05 -167.25 294. D(H 51,C 19,C 2,C 1) -49.69 -0.000100 -0.12 -49.81 295. D(C 18,C 19,C 2,C 4) -52.21 0.000039 0.02 -52.19 296. D(C 18,C 19,C 2,C 3) 69.49 -0.000018 0.05 69.55 297. D(H 51,C 19,C 18,C 6) -68.26 -0.000033 -0.04 -68.30 298. D(C 18,C 19,C 2,C 1) -172.90 -0.000153 -0.12 -173.02 299. D(H 51,C 19,C 18,H 50) 175.50 -0.000032 -0.04 175.45 300. D(H 51,C 19,C 18,C 17) 57.02 -0.000025 -0.06 56.95 301. D(C 8,H 45,C 15,C 16) 117.88 0.000075 0.03 117.92 302. D(C 8,H 45,C 15,C 12) -117.92 -0.000124 -0.05 -117.97 303. D(C 15,H 45,C 8,C 9) 118.91 -0.000032 0.01 118.91 304. D(C 15,H 45,C 8,C 6) -110.26 -0.000031 0.10 -110.15 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 8.418 %) Internal coordinates : 0.000 s ( 0.176 %) B/P matrices and projection : 0.012 s (44.465 %) Hessian update/contruction : 0.002 s ( 6.572 %) Making the step : 0.007 s (26.797 %) Converting the step to Cartesian: 0.001 s ( 2.966 %) Storing new data : 0.000 s ( 0.172 %) Checking convergence : 0.000 s ( 0.202 %) Final printing : 0.003 s (10.212 %) Total time : 0.027 s Time for energy+gradient : 71.048 s Time for complete geometry iter : 71.276 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 35 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.552898 -0.120263 -1.489672 C 4.524823 -0.941248 -1.285991 C 3.310759 -0.670792 -0.418559 C 3.606405 -1.234726 0.982959 C 2.997249 0.831809 -0.344038 C 1.666932 1.146323 0.341662 C 0.477745 0.438635 -0.337810 C 0.239459 1.047058 -1.754038 C -0.848843 0.717692 0.322536 C -1.042452 2.027219 1.018869 C -2.316563 2.122002 1.842969 C -3.485597 1.614669 1.020106 C -3.362306 0.121508 0.669135 C -4.240676 -0.130975 -0.569809 C -3.862177 -0.750109 1.829758 C -1.892539 -0.259264 0.332439 C -1.687921 -1.639261 -0.300090 C -0.384223 -1.821809 -1.070766 C 0.762731 -1.083677 -0.397326 C 2.107027 -1.390998 -1.056026 H 5.597351 0.882869 -1.059086 H 6.399680 -0.426897 -2.105473 H 4.545720 -1.935444 -1.748859 H 3.868058 -2.301251 0.921220 H 2.752847 -1.140403 1.671461 H 4.462262 -0.706721 1.425927 H 3.796362 1.354798 0.201857 H 2.998885 1.248945 -1.364148 H 1.519268 2.235786 0.329547 H 1.710781 0.839084 1.400435 H 0.312485 2.142712 -1.720933 H -0.738179 0.777857 -2.177979 H 1.012763 0.679331 -2.440581 H -1.032945 2.785222 0.212171 H -0.148641 2.239283 1.621445 H -2.204002 1.532757 2.768927 H -2.470432 3.161940 2.157356 H -3.538975 2.201175 0.087083 H -4.439968 1.770709 1.542578 H -4.441225 -1.196190 -0.740261 H -3.796158 0.300048 -1.480287 H -5.210806 0.359965 -0.408882 H -3.742227 -1.821499 1.614824 H -3.334612 -0.524560 2.769337 H -4.932815 -0.564697 1.993452 H -1.281005 -0.289541 1.366189 H -1.748286 -2.380523 0.511587 H -2.544481 -1.845442 -0.950584 H -0.491996 -1.466136 -2.106687 H -0.152494 -2.893526 -1.139593 H 0.819871 -1.426815 0.653529 H 2.059391 -1.136495 -2.128547 H 2.270796 -2.480131 -1.013332 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.493456 -0.227264 -2.815072 1 C 6.0000 0 12.011 8.550677 -1.778701 -2.430172 2 C 6.0000 0 12.011 6.256427 -1.267614 -0.790962 3 C 6.0000 0 12.011 6.815117 -2.333295 1.857524 4 C 6.0000 0 12.011 5.663979 1.571891 -0.650138 5 C 6.0000 0 12.011 3.150045 2.166236 0.645647 6 C 6.0000 0 12.011 0.902807 0.828900 -0.638369 7 C 6.0000 0 12.011 0.452512 1.978652 -3.314651 8 C 6.0000 0 12.011 -1.604081 1.356241 0.609505 9 C 6.0000 0 12.011 -1.969949 3.830888 1.925384 10 C 6.0000 0 12.011 -4.377669 4.010002 3.482706 11 C 6.0000 0 12.011 -6.586823 3.051283 1.927722 12 C 6.0000 0 12.011 -6.353838 0.229617 1.264481 13 C 6.0000 0 12.011 -8.013716 -0.247506 -1.076782 14 C 6.0000 0 12.011 -7.298456 -1.417501 3.457741 15 C 6.0000 0 12.011 -3.576380 -0.489938 0.628218 16 C 6.0000 0 12.011 -3.189708 -3.097754 -0.567088 17 C 6.0000 0 12.011 -0.726077 -3.442720 -2.023454 18 C 6.0000 0 12.011 1.441353 -2.047853 -0.750838 19 C 6.0000 0 12.011 3.981705 -2.628606 -1.995600 20 H 1.0000 0 1.008 10.577461 1.668380 -2.001382 21 H 1.0000 0 1.008 12.093642 -0.806718 -3.978767 22 H 1.0000 0 1.008 8.590165 -3.657460 -3.304865 23 H 1.0000 0 1.008 7.309569 -4.348734 1.740853 24 H 1.0000 0 1.008 5.202126 -2.155050 3.158604 25 H 1.0000 0 1.008 8.432452 -1.335509 2.694611 26 H 1.0000 0 1.008 7.174084 2.560197 0.381454 27 H 1.0000 0 1.008 5.667071 2.360164 -2.577866 28 H 1.0000 0 1.008 2.871001 4.225023 0.622754 29 H 1.0000 0 1.008 3.232907 1.585639 2.646439 30 H 1.0000 0 1.008 0.590511 4.049139 -3.252093 31 H 1.0000 0 1.008 -1.394956 1.469937 -4.115784 32 H 1.0000 0 1.008 1.913845 1.283750 -4.612029 33 H 1.0000 0 1.008 -1.951984 5.263308 0.400946 34 H 1.0000 0 1.008 -0.280891 4.231632 3.064087 35 H 1.0000 0 1.008 -4.164961 2.896490 5.232514 36 H 1.0000 0 1.008 -4.668440 5.975201 4.076812 37 H 1.0000 0 1.008 -6.687694 4.159617 0.164564 38 H 1.0000 0 1.008 -8.390323 3.346156 2.915050 39 H 1.0000 0 1.008 -8.392698 -2.260472 -1.398891 40 H 1.0000 0 1.008 -7.173699 0.567009 -2.797337 41 H 1.0000 0 1.008 -9.846996 0.680235 -0.772675 42 H 1.0000 0 1.008 -7.071785 -3.442135 3.051575 43 H 1.0000 0 1.008 -6.301503 -0.991274 5.233288 44 H 1.0000 0 1.008 -9.321669 -1.067122 3.767078 45 H 1.0000 0 1.008 -2.420748 -0.547153 2.581724 46 H 1.0000 0 1.008 -3.303782 -4.498536 0.966760 47 H 1.0000 0 1.008 -4.808373 -3.487379 -1.796343 48 H 1.0000 0 1.008 -0.929738 -2.770596 -3.981061 49 H 1.0000 0 1.008 -0.288172 -5.467972 -2.153520 50 H 1.0000 0 1.008 1.549331 -2.696289 1.234992 51 H 1.0000 0 1.008 3.891684 -2.147665 -4.022371 52 H 1.0000 0 1.008 4.291183 -4.686769 -1.914921 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331330292097 0.00000000 0.00000000 C 2 1 0 1.516422699420 126.56796389 0.00000000 C 3 2 1 1.539376999339 107.55967556 267.21957794 C 3 2 1 1.536767116935 111.43553457 28.70357354 C 5 3 2 1.529328347516 113.59589718 171.34838017 C 6 5 3 1.541645396916 112.27025983 303.21565199 C 7 6 5 1.559698122774 109.81479878 291.73976556 C 7 6 5 1.507901142765 113.61933496 179.45593721 C 9 7 6 1.495735659734 118.67065648 29.52998685 C 10 9 7 1.520355690335 114.54472231 189.62263108 C 11 10 9 1.516946921808 109.32649319 312.78620392 C 12 11 10 1.538802186849 112.73689387 64.17137606 C 13 12 11 1.539565676721 107.27542561 202.04858359 C 13 12 11 1.535132992741 110.63489094 82.97982256 C 9 7 6 1.429629632705 121.25392743 211.76944047 C 16 9 7 1.531780533159 121.01533452 1.45767459 C 17 16 9 1.525415159179 115.50590807 352.87519690 C 18 17 16 1.521138871774 111.26439509 36.57901157 C 19 18 17 1.528222824417 112.01551508 173.07960592 H 1 2 3 1.092544461778 122.50154137 357.56351006 H 1 2 3 1.090997015105 120.82335722 177.64967562 H 2 1 3 1.096863523501 118.66403832 182.45120620 H 4 3 2 1.099885828622 110.47569232 304.12336128 H 4 3 2 1.100678329300 112.90328534 183.55867545 H 4 3 2 1.098863710987 109.91165693 62.78023558 H 5 3 2 1.100045894896 109.92084295 292.68106614 H 5 3 2 1.102101739038 108.95888787 48.62515889 H 6 5 3 1.099491401172 108.40089675 181.16037551 H 6 5 3 1.103322248271 109.78091699 64.64142181 H 8 7 6 1.098584225403 110.58107588 316.75294499 H 8 7 6 1.099077293974 112.99145072 195.09346235 H 8 7 6 1.097526027011 109.24761570 75.27647563 H 10 9 7 1.106987613760 105.01837047 67.50052434 H 10 9 7 1.098620371835 108.60436964 315.48011566 H 11 10 9 1.103303679032 109.64081746 74.44745540 H 11 10 9 1.097263304648 109.38470873 190.59928690 H 12 11 10 1.103344735794 108.55488231 303.21154975 H 12 11 10 1.099158669723 111.33442298 186.25799708 H 14 13 12 1.097250305268 112.86107662 195.61002149 H 14 13 12 1.101066290889 111.77177750 72.33800156 H 14 13 12 1.099122640505 108.20981677 314.02012326 H 15 13 12 1.099300513270 111.71649495 182.42934687 H 15 13 12 1.100911228080 111.89355941 304.07120261 H 15 13 12 1.098835348104 109.51707136 63.50506790 H 16 9 7 1.201470293821 69.61025999 97.53699998 H 17 16 9 1.100878661077 107.14752431 115.56155343 H 17 16 9 1.095147867738 108.08380472 228.89658053 H 18 17 16 1.100568219124 110.68201971 274.59399373 H 18 17 16 1.098641888371 109.18719551 158.18382204 H 19 18 17 1.106935229199 107.98641839 54.84191274 H 20 19 18 1.103332346601 109.54950080 56.95319542 H 20 19 18 1.102203678654 108.22306662 302.06890837 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515849645857 0.00000000 0.00000000 C 2 1 0 2.865623605166 126.56796389 0.00000000 C 3 2 1 2.909000945608 107.55967556 267.21957794 C 3 2 1 2.904068982622 111.43553457 28.70357354 C 5 3 2 2.890011745647 113.59589718 171.34838017 C 6 5 3 2.913287595791 112.27025983 303.21565199 C 7 6 5 2.947402303633 109.81479878 291.73976556 C 7 6 5 2.849520196853 113.61933496 179.45593721 C 9 7 6 2.826530765637 118.67065648 29.52998685 C 10 9 7 2.873055880881 114.54472231 189.62263108 C 11 10 9 2.866614241911 109.32649319 312.78620392 C 12 11 10 2.907914707424 112.73689387 64.17137606 C 13 12 11 2.909357494188 107.27542561 202.04858359 C 13 12 11 2.900980935428 110.63489094 82.97982256 C 9 7 6 2.701608478752 121.25392743 211.76944047 C 16 9 7 2.894645704943 121.01533452 1.45767459 C 17 16 9 2.882616891381 115.50590807 352.87519690 C 18 17 16 2.874535879315 111.26439509 36.57901157 C 19 18 17 2.887922609756 112.01551508 173.07960592 H 1 2 3 2.064609821894 122.50154137 357.56351006 H 1 2 3 2.061685571475 120.82335722 177.64967562 H 2 1 3 2.072771665704 118.66403832 182.45120620 H 4 3 2 2.078482994676 110.47569232 304.12336128 H 4 3 2 2.079980603920 112.90328534 183.55867545 H 4 3 2 2.076551472270 109.91165693 62.78023558 H 5 3 2 2.078785476097 109.92084295 292.68106614 H 5 3 2 2.082670458501 108.95888787 48.62515889 H 6 5 3 2.077737634816 108.40089675 181.16037551 H 6 5 3 2.084976886695 109.78091699 64.64142181 H 8 7 6 2.076023321058 110.58107588 316.75294499 H 8 7 6 2.076955085622 112.99145072 195.09346235 H 8 7 6 2.074023615901 109.24761570 75.27647563 H 10 9 7 2.091903423650 105.01837047 67.50052434 H 10 9 7 2.076091627915 108.60436964 315.48011566 H 11 10 9 2.084941795919 109.64081746 74.44745540 H 11 10 9 2.073527142586 109.38470873 190.59928690 H 12 11 10 2.085019381954 108.55488231 303.21154975 H 12 11 10 2.077108863501 111.33442298 186.25799708 H 14 13 12 2.073502577318 112.86107662 195.61002149 H 14 13 12 2.080713745074 111.77177750 72.33800156 H 14 13 12 2.077040778147 108.20981677 314.02012326 H 15 13 12 2.077376908959 111.71649495 182.42934687 H 15 13 12 2.080420718831 111.89355941 304.07120261 H 15 13 12 2.076497874189 109.51707136 63.50506790 H 16 9 7 2.270449813363 69.61025999 97.53699998 H 17 16 9 2.080359176114 107.14752431 115.56155343 H 17 16 9 2.069529546172 108.08380472 228.89658053 H 18 17 16 2.079772525842 110.68201971 274.59399373 H 18 17 16 2.076132288275 109.18719551 158.18382204 H 19 18 17 2.091804431176 107.98641839 54.84191274 H 20 19 18 2.084995969773 109.54950080 56.95319542 H 20 19 18 2.082863096456 108.22306662 302.06890837 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19150 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43518 la=0 lb=0: 6650 shell pairs la=1 lb=0: 7317 shell pairs la=1 lb=1: 2045 shell pairs la=2 lb=0: 1946 shell pairs la=2 lb=1: 1048 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.349609217405 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.572e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554548 Total number of batches ... 8692 Average number of points per batch ... 63 Average number of grid points per atom ... 10463 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57809 Total number of batches ... 485 Average number of points per batch ... 119 Average number of grid points per atom ... 1091 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124935 Total number of batches ... 1005 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243093 Total number of batches ... 1926 Average number of points per batch ... 126 Average number of grid points per atom ... 4587 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7719212620938833 0.00e+00 3.89e-05 2.51e-03 1.21e-02 0.700 5.6 2 -780.7721225276848145 -2.01e-04 3.66e-05 2.43e-03 9.99e-03 0.700 1.9 ***Turning on AO-DIIS*** 3 -780.7722947385279895 -1.72e-04 3.44e-05 2.34e-03 7.98e-03 0.700 1.9 4 -780.7724329909863172 -1.38e-04 9.41e-05 6.37e-03 6.02e-03 0.000 1.8 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7728367637171232 -4.04e-04 1.02e-05 5.18e-04 6.76e-04 2.1 *** Restarting incremental Fock matrix formation *** 6 -780.7728412413500791 -4.48e-06 6.05e-06 2.95e-04 1.40e-04 5.5 7 -780.7728421857261765 -9.44e-07 3.15e-06 1.36e-04 4.53e-05 2.7 8 -780.7728423164460310 -1.31e-07 1.05e-06 6.21e-05 8.38e-06 2.5 9 -780.7728423005335117 1.59e-08 4.84e-07 2.55e-05 9.80e-06 2.3 10 -780.7728423242112967 -2.37e-08 1.14e-07 5.65e-06 1.47e-06 2.0 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 10.804 sec) Old exchange energy : -62.124005245 Eh New exchange energy : -62.124023549 Eh Exchange energy change after final integration : -0.000018304 Eh Total energy after final integration : -780.772860629 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77286062867324 Eh -21245.90966 eV Components: Nuclear Repulsion : 1735.34960921740526 Eh 47221.26355 eV Electronic Energy : -2516.12245154161610 Eh -68467.17271 eV One Electron Energy: -4479.73504294261056 Eh -121899.78778 eV Two Electron Energy: 1963.61259140099423 Eh 53432.61507 eV Virial components: Potential Energy : -1551.97061070247742 Eh -42231.26731 eV Kinetic Energy : 771.19775007380417 Eh 20985.35765 eV Virial Ratio : 2.01241589534455 DFT components: N(Alpha) : 75.999989067160 electrons N(Beta) : 75.999989067160 electrons N(Total) : 151.999978134320 electrons E(XC) : -58.013455623593 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.3678e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.6547e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.1400e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 6.7615e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.4718e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.3654e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 40 sec Finished LeanSCF after 43.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 104.6 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1614, 0.0018, -0.0505) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.772860628673 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.0 sec) XC gradient ... done ( 5.1 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000905158 -0.000530594 0.001110131 2 C : -0.000505615 0.000533195 -0.000128679 3 C : 0.000511976 -0.000592920 0.000453248 4 C : 0.000606713 0.000795289 0.000219336 5 C : -0.000732137 -0.000285509 -0.000539486 6 C : 0.000036901 0.000058309 0.000038709 7 C : 0.000015805 -0.000161786 0.000340407 8 C : -0.000162839 -0.000054657 -0.000008546 9 C : -0.000833579 -0.000640797 -0.000224133 10 C : -0.000037881 -0.000415894 0.000263009 11 C : -0.000025647 0.000034532 -0.000090599 12 C : 0.000020642 -0.000086918 -0.000040477 13 C : -0.000030862 -0.000018651 -0.000220735 14 C : 0.000011486 0.000101433 0.000051643 15 C : -0.000132654 0.000025274 -0.000170313 16 C : 0.001265730 0.000822546 0.001541629 17 C : -0.000341009 -0.000404512 0.000285700 18 C : -0.000269397 -0.000060807 -0.000315845 19 C : 0.000006185 0.000037418 0.000094114 20 C : 0.000060634 -0.000239081 -0.000033339 21 H : 0.000029362 -0.000136022 -0.000136477 22 H : -0.000002341 -0.000022561 0.000019844 23 H : -0.000810381 0.000475170 -0.000970433 24 H : -0.000047457 -0.000044206 0.000020061 25 H : 0.000021294 0.000018192 -0.000024452 26 H : 0.000013410 0.000020216 -0.000013472 27 H : -0.000096889 0.000016397 0.000054619 28 H : 0.000018321 -0.000025306 -0.000030371 29 H : -0.000024589 -0.000003374 0.000024431 30 H : 0.000020284 -0.000024007 -0.000014588 31 H : 0.000138237 -0.000009059 -0.000040470 32 H : -0.000052582 0.000104447 0.000060335 33 H : 0.000019249 -0.000008437 0.000012946 34 H : 0.000054871 0.000010024 -0.000055510 35 H : 0.000017081 -0.000023704 -0.000004338 36 H : 0.000073805 0.000020556 0.000023097 37 H : -0.000010322 -0.000010396 0.000033663 38 H : -0.000028523 -0.000048452 -0.000045315 39 H : 0.000020849 -0.000010188 0.000037588 40 H : -0.000005067 -0.000000016 -0.000001472 41 H : 0.000025606 0.000008092 0.000004395 42 H : -0.000018424 -0.000023330 -0.000023128 43 H : 0.000069407 -0.000012859 -0.000003618 44 H : -0.000010845 0.000040809 0.000004588 45 H : -0.000011243 -0.000021789 0.000026615 46 H : -0.000277697 0.000649550 -0.001637992 47 H : 0.000427066 0.000084240 0.000064672 48 H : 0.000067230 -0.000144647 -0.000002019 49 H : -0.000001943 0.000223023 0.000079599 50 H : 0.000038177 0.000015471 -0.000063765 51 H : -0.000020174 0.000016974 -0.000014448 52 H : 0.000003731 -0.000057774 -0.000026519 53 H : -0.000009112 0.000007096 0.000016162 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000001 Difference to rotation invariance: : -0.0004085304 0.0002276969 0.0002121667 Norm of the Cartesian gradient ... 0.0042502832 RMS gradient ... 0.0003370694 MAX gradient ... 0.0016379920 ------- TIMINGS ------- Total SCF gradient time .... 22.988 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.150 sec ( 0.7%) RI-J Coulomb gradient .... 0.683 sec ( 3.0%) COSX gradient .... 17.019 sec ( 74.0%) XC gradient .... 5.134 sec ( 22.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 108.9 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.772860629 Eh Current gradient norm .... 0.004250283 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002295028 0.000075027 0.000295614 0.002119632 0.002785986 WARNING! Eigenvalue 2 too small, replaced by 0.000100000 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00229503 and components: 1. -0.00020024 2. -0.00060738 3. -0.00061327 4. -0.00152461 5. -0.00178624 6. -0.00212925 7. 0.02472717 8. -0.05068682 9. -0.03020179 10. -0.00066108 11. 0.00139201 12. 0.00112911 13. -0.00519063 14. -0.00627129 15. 0.03203606 16. 0.03085578 17. 0.02383474 18. 0.00311634 19. 0.00045100 20. 0.00381434 21. 0.00182130 22. -0.00034475 23. 0.00015801 24. 0.00000849 25. 0.00090310 26. -0.00014692 27. -0.00019059 28. 0.00007399 29. 0.00011966 30. 0.00078045 31. 0.00044203 32. -0.00120644 33. -0.00136147 34. 0.00046380 35. 0.00091561 36. 0.00526736 37. 0.00539362 38. 0.00037164 39. -0.00023817 40. 0.00072226 41. -0.00005729 42. -0.00006645 43. 0.00107683 44. 0.00061750 45. 0.00134453 46. 0.00055316 47. 0.00016607 48. -0.18642966 49. 0.47510179 50. -0.00292530 51. -0.00158592 52. 0.00069829 53. 0.00000705 54. -0.00238873 55. 0.00049595 56. -0.00021054 57. -0.00066039 58. -0.00026111 59. 0.00091497 60. -0.00160428 61. -0.00054259 62. 0.00227518 63. -0.00146864 64. 0.00278993 65. -0.00311259 66. 0.00123784 67. 0.00019844 68. 0.00024193 69. 0.00001181 70. 0.00013218 71. -0.00143901 72. -0.00108517 73. 0.00198701 74. 0.00034302 75. 0.00285087 76. 0.00004281 77. -0.00335555 78. 0.00007353 79. 0.00000034 80. 0.00065880 81. 0.00054889 82. -0.00098849 83. 0.00511055 84. -0.00141360 85. -0.00376935 86. 0.00062601 87. 0.01712188 88. -0.00781105 89. 0.01444053 90. -0.05070476 91. 0.02409053 92. -0.00124027 93. 0.01194985 94. -0.02271397 95. 0.00611289 96. 0.01128272 97. -0.00248493 98. -0.00374395 99. 0.00796964 100. -0.16607099 101. -0.04604274 102. 0.10504800 103. 0.01025556 104. -0.02038750 105. 0.00916058 106. 0.01687313 107. -0.01856720 108. -0.00716710 109. 0.00321774 110. -0.00739073 111. -0.00719349 112. 0.00542154 113. 0.00216382 114. -0.00043167 115. 0.00040728 116. -0.00010679 117. -0.00294417 118. -0.00167003 119. 0.00518295 120. 0.00180038 121. 0.00331607 122. -0.00557217 123. -0.00336019 124. 0.00007584 125. -0.01048263 126. 0.01626008 127. -0.00449929 128. 0.00282800 129. -0.00390686 130. 0.00024287 131. 0.00634684 132. -0.00262842 133. -0.00192822 134. 0.00181959 135. 0.00106485 136. 0.00055527 137. 0.00845816 138. -0.00215485 139. -0.00216029 140. -0.00551559 141. -0.00028864 142. -0.01259840 143. -0.04734686 144. 0.26232560 145. -0.00765522 146. -0.02399318 147. 0.00302616 148. -0.00351106 149. -0.01324867 150. 0.01784330 151. -0.00485474 152. 0.00197012 153. 0.01271164 154. -0.00589480 155. 0.00393585 156. -0.00709473 157. -0.00429166 158. -0.00021696 159. 0.00202823 160. 0.00647440 161. 0.00670367 162. -0.00223139 163. -0.00723938 164. -0.00476384 165. -0.00181323 166. -0.00318382 167. 0.00163918 168. -0.00081576 169. -0.00292528 170. 0.00648945 171. -0.09625461 172. 0.00219123 173. 0.00578502 174. 0.00169460 175. 0.00628165 176. -0.03886601 177. -0.03251294 178. -0.04004354 179. -0.03658264 180. -0.03479631 181. 0.00506888 182. 0.00520364 183. 0.00281979 184. 0.00147382 185. 0.00385767 186. 0.00268503 187. 0.01612580 188. 0.01230309 189. 0.01508132 190. 0.01372453 191. 0.01470435 192. 0.01365988 193. -0.00651552 194. -0.00415378 195. -0.00293672 196. -0.00421757 197. -0.00057499 198. -0.00063878 199. 0.03439239 200. -0.00993210 201. -0.01500531 202. -0.00877634 203. 0.03946560 204. 0.04062135 205. 0.04102697 206. 0.04096316 207. 0.03929364 208. 0.05501991 209. 0.02530070 210. 0.05495610 211. 0.02164575 212. 0.00097071 213. -0.05660066 214. -0.08731135 215. -0.10798640 216. 0.05235644 217. 0.05837684 218. -0.15809392 219. -0.05063331 220. 0.06272375 221. -0.15374702 222. -0.04628640 223. 0.00577310 224. 0.00669407 225. -0.00047620 226. 0.00991818 227. 0.01083915 228. -0.00462128 229. 0.02737007 230. 0.02278755 231. 0.02094802 232. 0.01938157 233. 0.02580361 234. 0.02122110 235. 0.05402058 236. 0.05142319 237. 0.05808830 238. 0.05558594 239. 0.05298855 240. 0.05965366 241. 0.00432639 242. 0.00572085 243. 0.00811825 244. 0.00074645 245. 0.00214091 246. 0.00453831 247. 0.01071439 248. 0.02594799 249. 0.02577499 250. 0.01902202 251. 0.03425563 252. 0.03408263 253. 0.03620649 254. 0.02923680 255. -0.20292909 256. -0.20989878 257. -0.21744955 258. -0.15222538 259. 0.01588474 260. -0.09441505 261. 0.02168603 262. 0.09956568 263. 0.26767580 264. 0.15737601 265. -0.22016247 266. -0.15301460 267. 0.08623548 268. -0.21302956 269. -0.14588169 270. 0.09336839 271. -0.04140602 272. -0.04829808 273. -0.05194743 274. -0.04186065 275. -0.04875272 276. -0.05240207 277. 0.01870998 278. 0.03144892 279. 0.02808275 280. 0.00845121 281. 0.02119016 282. 0.01782399 283. -0.02574081 284. 0.03246072 285. 0.02730546 286. -0.01409859 287. 0.04410293 288. 0.03894767 289. -0.01740310 290. -0.02551899 291. -0.01879546 292. -0.00774153 293. -0.00510797 294. -0.00330162 295. -0.00904607 296. -0.00641251 297. -0.01898860 298. -0.00460617 299. -0.01759624 300. -0.02571212 301. 0.01482555 302. -0.02656701 303. 0.04374562 304. 0.09388088 Lambda that maximizes along the TS mode: 0.00001645 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00010402 step = 0.00010402 In cycle 2: lambdaN = -0.00031519 step = 0.00021117 In cycle 3: lambdaN = -0.00072554 step = 0.00041035 In cycle 4: lambdaN = -0.00141302 step = 0.00068748 In cycle 5: lambdaN = -0.00214367 step = 0.00073065 In cycle 6: lambdaN = -0.00242184 step = 0.00027817 In cycle 7: lambdaN = -0.00244042 step = 0.00001858 In cycle 8: lambdaN = -0.00244048 step = 0.00000007 In cycle 9: lambdaN = -0.00244048 step = 0.00000000 Lambda that minimizes along all other modes: -0.00244048 Calculated stepsize too large ( 0.7301 > 0.1000). Scaled with 0.1370. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0057353933 Transforming coordinates: Iter 0: RMS(Cart)= 0.0162367905 RMS(Int)= 0.3603935994 done Storing new coordinates .... done The predicted energy change is .... 0.000501423 Previously predicted energy change .... 0.001861553 Actually observed energy change .... -0.000254114 Ratio of predicted to observed change .... 0.136506379 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002541138 0.0000050000 NO RMS gradient 0.0001938047 0.0001000000 NO MAX gradient 0.0012165974 0.0003000000 NO RMS step 0.0057353933 0.0020000000 NO MAX step 0.0410921517 0.0040000000 NO ........................................................ Max(Bonds) 0.0027 Max(Angles) 0.19 Max(Dihed) 2.35 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3313 0.000143 -0.0001 1.3313 2. B(C 2,C 1) 1.5164 -0.000305 -0.0007 1.5157 3. B(C 3,C 2) 1.5394 0.000010 -0.0000 1.5394 4. B(C 4,C 2) 1.5368 -0.000104 -0.0006 1.5362 5. B(C 5,C 4) 1.5293 -0.000038 -0.0001 1.5293 6. B(C 6,C 5) 1.5416 0.000002 0.0001 1.5417 7. B(C 7,C 6) 1.5597 -0.000003 -0.0004 1.5593 8. B(C 8,C 6) 1.5079 -0.000182 0.0005 1.5084 9. B(C 9,C 8) 1.4957 -0.000248 0.0002 1.4959 10. B(C 10,C 9) 1.5204 -0.000051 -0.0000 1.5203 11. B(C 11,C 10) 1.5169 0.000006 -0.0000 1.5169 12. B(C 12,C 11) 1.5388 -0.000181 -0.0000 1.5388 13. B(C 13,C 12) 1.5396 -0.000044 -0.0000 1.5396 14. B(C 14,C 12) 1.5351 -0.000101 0.0002 1.5353 15. B(C 15,C 8) 1.4296 -0.000673 -0.0000 1.4296 16. B(C 15,C 12) 1.5552 -0.000017 -0.0000 1.5551 17. B(C 16,C 15) 1.5318 0.000262 -0.0004 1.5314 18. B(C 17,C 16) 1.5254 -0.000143 0.0002 1.5256 19. B(C 18,C 17) 1.5211 -0.000017 -0.0000 1.5211 20. B(C 18,C 6) 1.5499 -0.000120 0.0000 1.5499 21. B(C 19,C 18) 1.5282 0.000026 0.0001 1.5283 22. B(C 19,C 2) 1.5408 0.000107 0.0002 1.5410 23. B(H 20,C 0) 1.0925 -0.000177 -0.0001 1.0924 24. B(H 21,C 0) 1.0910 -0.000007 -0.0000 1.0910 25. B(H 22,C 1) 1.0969 -0.000037 0.0001 1.0969 26. B(H 23,C 3) 1.0999 0.000033 0.0000 1.0999 27. B(H 24,C 3) 1.1007 -0.000030 -0.0000 1.1006 28. B(H 25,C 3) 1.0989 0.000013 -0.0000 1.0989 29. B(H 26,C 4) 1.1000 -0.000035 0.0001 1.1001 30. B(H 27,C 4) 1.1021 0.000017 0.0001 1.1022 31. B(H 28,C 5) 1.0995 -0.000001 -0.0000 1.0995 32. B(H 29,C 5) 1.1033 -0.000005 0.0000 1.1033 33. B(H 30,C 7) 1.0986 0.000001 0.0000 1.0986 34. B(H 31,C 7) 1.0991 -0.000004 -0.0000 1.0991 35. B(H 32,C 7) 1.0975 0.000007 -0.0000 1.0975 36. B(H 33,C 9) 1.1070 0.000046 -0.0000 1.1070 37. B(H 34,C 9) 1.0986 0.000008 -0.0001 1.0986 38. B(H 35,C 10) 1.1033 0.000018 -0.0000 1.1033 39. B(H 36,C 10) 1.0973 0.000000 0.0000 1.0973 40. B(H 37,C 11) 1.1033 0.000013 -0.0000 1.1033 41. B(H 38,C 11) 1.0992 -0.000002 0.0000 1.0992 42. B(H 39,C 13) 1.0973 -0.000001 0.0000 1.0973 43. B(H 40,C 13) 1.1011 0.000012 -0.0000 1.1010 44. B(H 41,C 13) 1.0991 0.000003 -0.0000 1.0991 45. B(H 42,C 14) 1.0993 0.000022 -0.0000 1.0993 46. B(H 43,C 14) 1.1009 0.000005 -0.0000 1.1009 47. B(H 44,C 14) 1.0988 0.000012 0.0000 1.0988 48. B(H 45,C 15) 1.2015 -0.001010 0.0022 1.2036 49. B(H 45,C 8) 1.5134 -0.001010 -0.0027 1.5107 0.48 50. B(H 46,C 16) 1.1009 -0.000035 0.0000 1.1009 51. B(H 47,C 16) 1.0951 -0.000023 0.0001 1.0952 52. B(H 48,C 17) 1.1006 -0.000000 -0.0000 1.1005 53. B(H 49,C 17) 1.0986 -0.000004 -0.0000 1.0986 54. B(H 50,C 18) 1.1069 -0.000021 0.0000 1.1070 55. B(H 51,C 19) 1.1033 0.000013 -0.0000 1.1033 56. B(H 52,C 19) 1.1022 -0.000008 -0.0000 1.1022 57. A(H 20,C 0,H 21) 116.68 -0.000033 -0.01 116.67 58. A(C 1,C 0,H 21) 120.82 -0.000068 -0.03 120.79 59. A(C 1,C 0,H 20) 122.50 0.000101 0.04 122.54 60. A(C 2,C 1,H 22) 114.73 -0.000530 -0.16 114.57 61. A(C 0,C 1,C 2) 126.57 0.000685 0.15 126.72 62. A(C 0,C 1,H 22) 118.66 -0.000152 0.01 118.68 63. A(C 4,C 2,C 19) 108.53 -0.000162 0.03 108.56 64. A(C 3,C 2,C 4) 110.68 -0.000137 0.02 110.70 65. A(C 1,C 2,C 4) 111.44 0.000405 0.09 111.53 66. A(C 1,C 2,C 3) 107.56 -0.000232 -0.08 107.48 67. A(C 3,C 2,C 19) 110.82 0.000330 -0.02 110.80 68. A(C 1,C 2,C 19) 107.78 -0.000194 -0.04 107.74 69. A(H 24,C 3,H 25) 108.10 0.000021 0.00 108.10 70. A(H 23,C 3,H 25) 107.65 0.000016 0.01 107.67 71. A(H 23,C 3,H 24) 107.62 -0.000014 -0.02 107.60 72. A(C 2,C 3,H 23) 110.48 0.000030 0.01 110.48 73. A(C 2,C 3,H 25) 109.91 -0.000025 0.02 109.93 74. A(C 2,C 3,H 24) 112.90 -0.000025 -0.01 112.89 75. A(C 5,C 4,H 26) 108.16 -0.000071 0.02 108.18 76. A(C 2,C 4,H 27) 108.96 -0.000050 0.01 108.97 77. A(C 2,C 4,C 5) 113.60 0.000153 -0.01 113.59 78. A(C 2,C 4,H 26) 109.92 -0.000049 -0.01 109.91 79. A(C 5,C 4,H 27) 109.78 0.000026 -0.02 109.76 80. A(H 26,C 4,H 27) 106.16 -0.000020 0.01 106.17 81. A(C 6,C 5,H 28) 110.27 -0.000038 -0.01 110.26 82. A(C 4,C 5,C 6) 112.27 -0.000061 0.02 112.29 83. A(C 4,C 5,H 28) 108.40 0.000051 -0.00 108.40 84. A(C 4,C 5,H 29) 109.78 0.000009 -0.00 109.78 85. A(C 6,C 5,H 29) 109.01 0.000016 -0.00 109.01 86. A(H 28,C 5,H 29) 106.97 0.000027 -0.00 106.96 87. A(C 5,C 6,C 18) 109.02 -0.000020 -0.01 109.01 88. A(C 7,C 6,C 18) 112.11 -0.000007 0.01 112.12 89. A(C 8,C 6,C 18) 111.12 0.000059 -0.04 111.08 90. A(C 7,C 6,C 8) 101.01 -0.000085 0.10 101.11 91. A(C 5,C 6,C 8) 113.62 0.000049 -0.05 113.57 92. A(C 5,C 6,C 7) 109.81 0.000001 0.01 109.82 93. A(H 30,C 7,H 32) 107.83 -0.000004 -0.01 107.82 94. A(C 6,C 7,H 32) 109.25 -0.000036 0.02 109.27 95. A(H 30,C 7,H 31) 108.36 -0.000001 -0.01 108.36 96. A(C 6,C 7,H 31) 112.99 0.000001 -0.02 112.97 97. A(C 6,C 7,H 30) 110.58 0.000019 0.00 110.58 98. A(H 31,C 7,H 32) 107.66 0.000021 0.01 107.67 99. A(C 6,C 8,C 15) 121.25 0.000042 -0.03 121.23 100. A(C 15,C 8,H 45) 48.08 -0.000121 0.15 48.23 101. A(C 9,C 8,H 45) 102.98 -0.000033 0.15 103.14 102. A(C 6,C 8,H 45) 115.47 0.000007 -0.17 115.30 103. A(C 6,C 8,C 9) 118.67 0.000001 -0.01 118.66 104. A(C 9,C 8,C 15) 120.04 -0.000049 0.03 120.07 105. A(C 8,C 9,C 10) 114.54 0.000079 0.01 114.55 106. A(C 10,C 9,H 34) 111.87 0.000010 -0.01 111.85 107. A(H 33,C 9,H 34) 105.10 0.000000 0.02 105.12 108. A(C 8,C 9,H 34) 108.60 -0.000036 0.03 108.63 109. A(C 10,C 9,H 33) 111.07 0.000007 -0.01 111.06 110. A(C 8,C 9,H 33) 105.02 -0.000072 -0.03 104.99 111. A(C 9,C 10,C 11) 109.33 -0.000070 0.01 109.34 112. A(C 11,C 10,H 36) 111.37 0.000027 -0.01 111.36 113. A(H 35,C 10,H 36) 106.26 -0.000028 -0.00 106.26 114. A(C 9,C 10,H 36) 109.38 0.000046 -0.01 109.38 115. A(C 11,C 10,H 35) 110.81 0.000065 -0.00 110.81 116. A(C 9,C 10,H 35) 109.64 -0.000039 0.00 109.64 117. A(C 10,C 11,C 12) 112.74 -0.000109 0.01 112.74 118. A(H 37,C 11,H 38) 106.53 0.000015 -0.00 106.53 119. A(C 12,C 11,H 38) 108.41 0.000016 -0.01 108.40 120. A(C 10,C 11,H 38) 111.33 0.000026 -0.01 111.33 121. A(C 12,C 11,H 37) 109.08 -0.000014 -0.00 109.07 122. A(C 10,C 11,H 37) 108.55 0.000072 0.01 108.57 123. A(C 11,C 12,C 14) 110.63 0.000022 -0.01 110.62 124. A(C 11,C 12,C 13) 107.28 -0.000001 0.00 107.28 125. A(C 14,C 12,C 15) 109.41 0.000034 0.01 109.42 126. A(C 13,C 12,C 15) 108.95 -0.000001 0.02 108.97 127. A(C 11,C 12,C 15) 111.26 -0.000035 -0.00 111.26 128. A(C 13,C 12,C 14) 109.24 -0.000020 -0.02 109.22 129. A(H 39,C 13,H 41) 107.16 -0.000031 0.01 107.17 130. A(H 40,C 13,H 41) 107.61 0.000003 0.00 107.61 131. A(C 12,C 13,H 41) 108.21 0.000056 -0.01 108.20 132. A(H 39,C 13,H 40) 108.99 0.000012 0.00 108.99 133. A(C 12,C 13,H 40) 111.77 -0.000045 0.01 111.78 134. A(C 12,C 13,H 39) 112.86 0.000006 -0.01 112.85 135. A(H 43,C 14,H 44) 107.77 0.000001 -0.00 107.77 136. A(H 42,C 14,H 44) 107.45 -0.000007 -0.01 107.44 137. A(C 12,C 14,H 44) 109.52 0.000066 -0.02 109.50 138. A(H 42,C 14,H 43) 108.32 0.000022 0.00 108.32 139. A(C 12,C 14,H 43) 111.89 -0.000027 0.01 111.91 140. A(C 12,C 14,H 42) 111.72 -0.000053 0.01 111.73 141. A(C 16,C 15,H 45) 105.34 0.000034 0.01 105.35 142. A(C 12,C 15,C 16) 115.86 -0.000215 0.01 115.87 143. A(C 12,C 15,H 45) 107.51 0.000141 -0.03 107.48 144. A(C 8,C 15,H 45) 69.61 -0.000046 -0.19 69.42 0.26 145. A(C 8,C 15,C 16) 121.02 0.000072 0.01 121.02 146. A(C 8,C 15,C 12) 121.61 0.000128 0.02 121.63 147. A(H 46,C 16,H 47) 105.56 0.000065 -0.02 105.55 148. A(C 15,C 16,C 17) 115.51 -0.000085 0.06 115.57 149. A(C 17,C 16,H 47) 110.23 -0.000076 -0.02 110.21 150. A(C 15,C 16,H 47) 108.08 0.000075 -0.05 108.03 151. A(C 17,C 16,H 46) 109.80 -0.000077 0.04 109.84 152. A(C 15,C 16,H 46) 107.15 0.000118 -0.02 107.12 153. A(C 16,C 17,C 18) 111.26 -0.000121 0.05 111.32 154. A(C 18,C 17,H 49) 110.00 0.000007 -0.00 110.00 155. A(C 16,C 17,H 49) 109.19 0.000042 -0.01 109.18 156. A(C 18,C 17,H 48) 109.50 0.000056 -0.03 109.47 157. A(H 48,C 17,H 49) 106.08 -0.000007 -0.01 106.07 158. A(C 16,C 17,H 48) 110.68 0.000029 -0.01 110.67 159. A(C 6,C 18,C 17) 110.79 -0.000002 -0.00 110.79 160. A(C 19,C 18,H 50) 107.54 0.000024 0.01 107.55 161. A(C 17,C 18,H 50) 107.99 -0.000003 0.02 108.01 162. A(C 6,C 18,H 50) 106.11 -0.000041 0.01 106.12 163. A(C 17,C 18,C 19) 112.02 -0.000034 -0.03 111.98 164. A(C 6,C 18,C 19) 112.07 0.000055 0.00 112.08 165. A(H 51,C 19,H 52) 105.78 0.000000 0.01 105.79 166. A(C 18,C 19,H 52) 108.22 -0.000042 0.00 108.22 167. A(C 2,C 19,H 52) 109.26 -0.000022 0.02 109.27 168. A(C 18,C 19,H 51) 109.55 0.000034 -0.00 109.55 169. A(C 2,C 19,H 51) 109.15 -0.000001 -0.01 109.14 170. A(C 2,C 19,C 18) 114.51 0.000029 -0.01 114.50 171. A(C 8,H 45,C 15) 62.31 0.000166 0.04 62.35 172. D(H 22,C 1,C 0,H 20) -179.99 -0.000089 -0.00 -179.99 173. D(C 2,C 1,C 0,H 21) 177.65 0.000028 -0.01 177.64 174. D(H 22,C 1,C 0,H 21) 0.10 -0.000072 0.02 0.12 175. D(C 2,C 1,C 0,H 20) -2.44 0.000011 -0.03 -2.47 176. D(C 3,C 2,C 1,C 0) -92.78 0.001113 -2.35 -95.13 177. D(C 4,C 2,C 1,H 22) -153.66 0.001144 -2.35 -156.02 178. D(C 19,C 2,C 1,C 0) 147.68 0.000956 -2.35 145.32 179. D(C 4,C 2,C 1,C 0) 28.70 0.001040 -2.35 26.35 180. D(C 3,C 2,C 1,H 22) 84.85 0.001217 -2.35 82.50 181. D(H 24,C 3,C 2,C 19) -58.85 -0.000055 0.02 -58.84 182. D(H 24,C 3,C 2,C 4) 61.61 -0.000132 0.06 61.66 183. D(H 23,C 3,C 2,C 4) -177.83 -0.000145 0.02 -177.80 184. D(H 23,C 3,C 2,C 1) -55.88 0.000120 0.10 -55.78 185. D(H 24,C 3,C 2,C 1) -176.44 0.000134 0.13 -176.31 186. D(H 23,C 3,C 2,C 19) 61.71 -0.000069 -0.01 61.70 187. D(H 26,C 4,C 2,C 19) 174.15 0.000034 -0.01 174.14 188. D(C 5,C 4,C 2,C 1) 171.35 -0.000045 0.00 171.35 189. D(H 26,C 4,C 2,C 3) 52.33 -0.000183 -0.01 52.32 190. D(H 26,C 4,C 2,C 1) -67.32 -0.000066 0.01 -67.30 191. D(C 5,C 4,C 2,C 19) 52.82 0.000055 -0.02 52.80 192. D(C 5,C 4,C 2,C 3) -69.00 -0.000162 -0.02 -69.03 193. D(H 28,C 5,C 4,H 27) -56.57 0.000014 0.00 -56.57 194. D(H 28,C 5,C 4,H 26) 58.85 -0.000036 0.02 58.86 195. D(C 6,C 5,C 4,H 27) 65.48 -0.000038 0.00 65.49 196. D(H 28,C 5,C 4,C 2) -178.84 -0.000047 0.01 -178.83 197. D(C 6,C 5,C 4,H 26) -179.10 -0.000088 0.02 -179.08 198. D(C 6,C 5,C 4,C 2) -56.78 -0.000099 0.01 -56.78 199. D(C 8,C 6,C 5,C 4) 179.46 0.000048 -0.10 179.36 200. D(C 7,C 6,C 5,H 29) 169.88 -0.000011 -0.01 169.86 201. D(C 7,C 6,C 5,C 4) -68.26 -0.000028 -0.00 -68.26 202. D(C 7,C 6,C 5,H 28) 52.73 -0.000031 -0.00 52.72 203. D(C 8,C 6,C 5,H 29) 57.59 0.000065 -0.11 57.49 204. D(C 8,C 6,C 5,H 28) -59.56 0.000045 -0.10 -59.65 205. D(H 31,C 7,C 6,C 8) -44.64 0.000078 -0.21 -44.85 206. D(H 31,C 7,C 6,C 5) -164.91 0.000065 -0.20 -165.11 207. D(H 30,C 7,C 6,C 18) -164.60 0.000108 -0.22 -164.82 208. D(H 30,C 7,C 6,C 8) 77.02 0.000091 -0.23 76.79 209. D(H 31,C 7,C 6,C 18) 73.74 0.000095 -0.20 73.54 210. D(H 30,C 7,C 6,C 5) -43.25 0.000079 -0.22 -43.47 211. D(C 15,C 8,C 6,C 7) 94.25 0.000133 -0.15 94.10 212. D(C 15,C 8,C 6,C 5) -148.23 0.000106 -0.11 -148.34 213. D(C 9,C 8,C 6,C 18) 152.92 -0.000013 -0.05 152.87 214. D(C 9,C 8,C 6,C 7) -87.99 -0.000042 -0.00 -87.99 215. D(C 9,C 8,C 6,C 5) 29.53 -0.000068 0.04 29.57 216. D(C 15,C 8,C 6,C 18) -24.84 0.000162 -0.20 -25.04 217. D(H 33,C 9,C 8,H 45) -163.52 0.000011 -0.02 -163.54 218. D(H 33,C 9,C 8,C 15) -114.71 -0.000139 0.23 -114.48 219. D(H 33,C 9,C 8,C 6) 67.50 0.000031 0.08 67.58 220. D(C 10,C 9,C 8,H 45) -41.40 0.000017 -0.05 -41.44 221. D(C 10,C 9,C 8,C 15) 7.41 -0.000134 0.20 7.61 222. D(C 10,C 9,C 8,C 6) -170.38 0.000037 0.05 -170.32 223. D(H 35,C 10,C 9,H 33) -166.79 0.000006 0.00 -166.78 224. D(H 35,C 10,C 9,C 8) 74.45 0.000039 0.04 74.49 225. D(C 11,C 10,C 9,H 34) -171.35 0.000006 -0.00 -171.35 226. D(C 11,C 10,C 9,H 33) 71.55 -0.000005 -0.01 71.55 227. D(C 11,C 10,C 9,C 8) -47.21 0.000028 0.03 -47.18 228. D(H 35,C 10,C 9,H 34) -49.69 0.000017 0.01 -49.69 229. D(H 37,C 11,C 10,H 35) -177.74 0.000052 -0.04 -177.79 230. D(H 37,C 11,C 10,C 9) -56.79 -0.000001 -0.03 -56.82 231. D(H 37,C 11,C 10,H 36) 64.20 0.000027 -0.04 64.16 232. D(C 12,C 11,C 10,H 36) -174.84 -0.000011 -0.03 -174.87 233. D(C 12,C 11,C 10,H 35) -56.78 0.000013 -0.03 -56.82 234. D(C 12,C 11,C 10,C 9) 64.17 -0.000039 -0.02 64.15 235. D(C 14,C 12,C 11,H 38) -40.74 0.000055 -0.18 -40.92 236. D(C 14,C 12,C 11,H 37) -156.36 0.000036 -0.17 -156.53 237. D(C 14,C 12,C 11,C 10) 82.98 0.000026 -0.19 82.79 238. D(C 13,C 12,C 11,H 38) 78.33 0.000042 -0.20 78.12 239. D(C 13,C 12,C 11,H 37) -37.29 0.000023 -0.20 -37.48 240. D(C 13,C 12,C 11,C 10) -157.95 0.000013 -0.21 -158.17 241. D(H 40,C 13,C 12,C 15) -48.22 0.000028 -0.05 -48.27 242. D(H 40,C 13,C 12,C 14) -167.70 -0.000001 -0.06 -167.76 243. D(H 40,C 13,C 12,C 11) 72.34 -0.000015 -0.04 72.30 244. D(H 39,C 13,C 12,C 15) 75.05 0.000014 -0.05 75.00 245. D(H 39,C 13,C 12,C 14) -44.43 -0.000015 -0.06 -44.49 246. D(H 39,C 13,C 12,C 11) -164.39 -0.000029 -0.04 -164.43 247. D(H 43,C 14,C 12,C 15) 67.00 0.000013 -0.07 66.93 248. D(H 43,C 14,C 12,C 13) -173.80 0.000020 -0.05 -173.86 249. D(H 43,C 14,C 12,C 11) -55.93 0.000019 -0.06 -55.99 250. D(H 42,C 14,C 12,C 15) -54.64 0.000042 -0.09 -54.73 251. D(H 42,C 14,C 12,C 13) 64.56 0.000048 -0.07 64.48 252. D(H 42,C 14,C 12,C 11) -177.57 0.000048 -0.08 -177.66 253. D(C 16,C 15,C 12,C 14) 69.24 -0.000064 0.19 69.43 254. D(C 16,C 15,C 12,C 13) -50.13 -0.000058 0.20 -49.93 255. D(C 8,C 15,C 12,C 14) -124.65 -0.000124 0.44 -124.22 256. D(C 8,C 15,C 12,C 13) 115.97 -0.000118 0.44 116.42 257. D(C 8,C 15,C 12,C 11) -2.10 -0.000095 0.43 -1.67 258. D(C 16,C 15,C 8,H 45) -96.08 0.000007 0.10 -95.98 259. D(C 16,C 15,C 8,C 9) -176.27 0.000098 -0.20 -176.47 260. D(C 16,C 15,C 8,C 6) 1.46 -0.000077 -0.04 1.41 261. D(C 16,C 15,C 12,C 11) -168.21 -0.000035 0.18 -168.02 262. D(C 12,C 15,C 8,H 45) 98.52 0.000109 -0.15 98.37 263. D(C 12,C 15,C 8,C 9) 18.33 0.000200 -0.45 17.88 0.27 264. D(C 12,C 15,C 8,C 6) -163.94 0.000024 -0.30 -164.24 265. D(H 46,C 16,C 15,H 45) 40.43 -0.000167 0.63 41.06 266. D(H 46,C 16,C 15,C 12) -78.24 -0.000244 0.66 -77.58 267. D(H 46,C 16,C 15,C 8) 115.56 -0.000193 0.42 115.98 268. D(C 17,C 16,C 15,H 45) -82.26 -0.000101 0.55 -81.70 269. D(C 17,C 16,C 15,C 12) 159.07 -0.000178 0.58 159.65 270. D(C 17,C 16,C 15,C 8) -7.12 -0.000127 0.34 -6.78 271. D(H 48,C 17,C 16,H 47) 37.44 0.000128 -0.39 37.05 272. D(H 48,C 17,C 16,H 46) 153.33 0.000118 -0.40 152.93 273. D(H 48,C 17,C 16,C 15) -85.41 0.000153 -0.36 -85.76 274. D(C 18,C 17,C 16,H 47) 159.43 0.000137 -0.40 159.02 275. D(C 18,C 17,C 16,H 46) -84.69 0.000126 -0.41 -85.10 276. D(C 18,C 17,C 16,C 15) 36.58 0.000161 -0.37 36.21 277. D(C 19,C 18,C 17,H 49) 51.95 -0.000080 0.14 52.09 278. D(C 19,C 18,C 17,H 48) -64.25 -0.000108 0.16 -64.09 279. D(C 19,C 18,C 17,C 16) 173.08 -0.000102 0.16 173.24 280. D(C 6,C 18,C 17,H 49) 177.90 -0.000035 0.11 178.02 281. D(C 6,C 18,C 17,H 48) 61.70 -0.000063 0.14 61.84 282. D(C 6,C 18,C 17,C 16) -60.97 -0.000057 0.14 -60.83 283. D(C 19,C 18,C 6,C 8) -179.67 -0.000068 0.11 -179.57 284. D(C 19,C 18,C 6,C 7) 68.12 0.000005 0.01 68.13 285. D(C 19,C 18,C 6,C 5) -53.69 0.000022 0.00 -53.69 286. D(C 17,C 18,C 6,C 8) 54.41 -0.000063 0.15 54.55 287. D(C 17,C 18,C 6,C 7) -57.80 0.000010 0.05 -57.75 288. D(C 17,C 18,C 6,C 5) -179.61 0.000027 0.05 -179.57 289. D(C 2,C 19,C 18,H 50) -61.55 0.000010 -0.03 -61.58 290. D(C 2,C 19,C 18,C 17) 179.95 0.000019 -0.04 179.91 291. D(C 2,C 19,C 18,C 6) 54.70 0.000006 -0.02 54.68 292. D(H 51,C 19,C 2,C 4) 71.01 0.000122 -0.00 71.01 293. D(H 51,C 19,C 2,C 3) -167.25 0.000053 0.03 -167.23 294. D(H 51,C 19,C 2,C 1) -49.80 -0.000158 -0.11 -49.91 295. D(C 18,C 19,C 2,C 4) -52.20 0.000058 0.01 -52.19 296. D(C 18,C 19,C 2,C 3) 69.54 -0.000011 0.04 69.58 297. D(H 51,C 19,C 18,C 6) -68.30 -0.000040 0.00 -68.29 298. D(C 18,C 19,C 2,C 1) -173.01 -0.000222 -0.09 -173.10 299. D(H 51,C 19,C 18,H 50) 175.45 -0.000035 -0.01 175.44 300. D(H 51,C 19,C 18,C 17) 56.95 -0.000026 -0.02 56.93 301. D(C 8,H 45,C 15,C 16) 117.91 0.000063 0.00 117.91 302. D(C 8,H 45,C 15,C 12) -117.97 -0.000095 -0.00 -117.98 303. D(C 15,H 45,C 8,C 9) 118.90 -0.000009 -0.11 118.80 304. D(C 15,H 45,C 8,C 6) -110.16 -0.000030 -0.11 -110.27 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 8.327 %) Internal coordinates : 0.000 s ( 0.167 %) B/P matrices and projection : 0.012 s (43.308 %) Hessian update/contruction : 0.002 s ( 7.599 %) Making the step : 0.007 s (27.200 %) Converting the step to Cartesian: 0.001 s ( 2.869 %) Storing new data : 0.000 s ( 0.175 %) Checking convergence : 0.000 s ( 0.193 %) Final printing : 0.003 s (10.152 %) Total time : 0.027 s Time for energy+gradient : 75.199 s Time for complete geometry iter : 75.440 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 36 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.538105 -0.112754 -1.512058 C 4.527192 -0.945724 -1.274343 C 3.311659 -0.672405 -0.411183 C 3.603525 -1.237380 0.990705 C 2.999425 0.829913 -0.336886 C 1.667445 1.145200 0.345084 C 0.479317 0.438934 -0.337849 C 0.245231 1.047976 -1.754105 C -0.848264 0.718044 0.321618 C -1.041872 2.027169 1.019126 C -2.316037 2.121616 1.843149 C -3.485209 1.614543 1.020357 C -3.361875 0.121632 0.668397 C -4.244891 -0.131391 -0.567128 C -3.857005 -0.750686 1.830735 C -1.893023 -0.257691 0.326290 C -1.689665 -1.635104 -0.311334 C -0.381989 -1.820434 -1.074877 C 0.763219 -1.083636 -0.397113 C 2.109110 -1.391889 -1.052258 H 5.565731 0.905504 -1.117331 H 6.387352 -0.424763 -2.121733 H 4.564890 -1.954929 -1.702531 H 3.864802 -2.304032 0.929080 H 2.748002 -1.143451 1.676766 H 4.458185 -0.709911 1.436590 H 3.797743 1.351683 0.211490 H 3.003980 1.247670 -1.356791 H 1.520744 2.234785 0.332962 H 1.708091 0.837587 1.403892 H 0.315243 2.143799 -1.719714 H -0.730176 0.776718 -2.181801 H 1.022051 0.683048 -2.438166 H -1.032573 2.785411 0.212671 H -0.148331 2.239164 1.622010 H -2.203492 1.532238 2.768983 H -2.469958 3.161501 2.157709 H -3.539313 2.201570 0.087704 H -4.439356 1.769929 1.543440 H -4.444358 -1.196876 -0.737264 H -3.804861 0.300871 -1.479168 H -5.215062 0.357983 -0.401805 H -3.738456 -1.821999 1.614754 H -3.325637 -0.525888 2.768336 H -4.926907 -0.564973 1.998852 H -1.278032 -0.291283 1.360383 H -1.759528 -2.379767 0.496476 H -2.543002 -1.833895 -0.968427 H -0.483846 -1.465598 -2.111640 H -0.151769 -2.892601 -1.141601 H 0.816922 -1.427370 0.653749 H 2.064655 -1.136905 -2.124764 H 2.271865 -2.481156 -1.009437 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.465503 -0.213074 -2.857376 1 C 6.0000 0 12.011 8.555152 -1.787159 -2.408159 2 C 6.0000 0 12.011 6.258129 -1.270661 -0.777023 3 C 6.0000 0 12.011 6.809675 -2.338309 1.872161 4 C 6.0000 0 12.011 5.668092 1.568309 -0.636623 5 C 6.0000 0 12.011 3.151015 2.164114 0.652114 6 C 6.0000 0 12.011 0.905779 0.829464 -0.638442 7 C 6.0000 0 12.011 0.463419 1.980387 -3.314779 8 C 6.0000 0 12.011 -1.602987 1.356907 0.607769 9 C 6.0000 0 12.011 -1.968852 3.830794 1.925868 10 C 6.0000 0 12.011 -4.376676 4.009273 3.483048 11 C 6.0000 0 12.011 -6.586091 3.051044 1.928195 12 C 6.0000 0 12.011 -6.353023 0.229851 1.263086 13 C 6.0000 0 12.011 -8.021681 -0.248293 -1.071716 14 C 6.0000 0 12.011 -7.288683 -1.418591 3.459587 15 C 6.0000 0 12.011 -3.577295 -0.486965 0.616599 16 C 6.0000 0 12.011 -3.193003 -3.089899 -0.588335 17 C 6.0000 0 12.011 -0.721854 -3.440122 -2.031223 18 C 6.0000 0 12.011 1.442276 -2.047774 -0.750435 19 C 6.0000 0 12.011 3.985641 -2.630288 -1.988480 20 H 1.0000 0 1.008 10.517707 1.711154 -2.111449 21 H 1.0000 0 1.008 12.070346 -0.802685 -4.009494 22 H 1.0000 0 1.008 8.626391 -3.694280 -3.217318 23 H 1.0000 0 1.008 7.303417 -4.353989 1.755707 24 H 1.0000 0 1.008 5.192972 -2.160810 3.168629 25 H 1.0000 0 1.008 8.424748 -1.341537 2.714761 26 H 1.0000 0 1.008 7.176694 2.554310 0.399657 27 H 1.0000 0 1.008 5.676700 2.357755 -2.563963 28 H 1.0000 0 1.008 2.873791 4.223131 0.629207 29 H 1.0000 0 1.008 3.227825 1.582810 2.652972 30 H 1.0000 0 1.008 0.595724 4.051193 -3.249788 31 H 1.0000 0 1.008 -1.379833 1.467784 -4.123007 32 H 1.0000 0 1.008 1.931396 1.290774 -4.607467 33 H 1.0000 0 1.008 -1.951281 5.263665 0.401891 34 H 1.0000 0 1.008 -0.280305 4.231407 3.065154 35 H 1.0000 0 1.008 -4.163996 2.895511 5.232619 36 H 1.0000 0 1.008 -4.667544 5.974372 4.077478 37 H 1.0000 0 1.008 -6.688333 4.160365 0.165737 38 H 1.0000 0 1.008 -8.389166 3.344681 2.916680 39 H 1.0000 0 1.008 -8.398619 -2.261768 -1.393226 40 H 1.0000 0 1.008 -7.190146 0.568563 -2.795222 41 H 1.0000 0 1.008 -9.855040 0.676490 -0.759302 42 H 1.0000 0 1.008 -7.064657 -3.443078 3.051444 43 H 1.0000 0 1.008 -6.284543 -0.993784 5.231397 44 H 1.0000 0 1.008 -9.310504 -1.067644 3.777283 45 H 1.0000 0 1.008 -2.415130 -0.550445 2.570751 46 H 1.0000 0 1.008 -3.325027 -4.497108 0.938203 47 H 1.0000 0 1.008 -4.805578 -3.465560 -1.830062 48 H 1.0000 0 1.008 -0.914336 -2.769579 -3.990422 49 H 1.0000 0 1.008 -0.286802 -5.466224 -2.157314 50 H 1.0000 0 1.008 1.543759 -2.697338 1.235407 51 H 1.0000 0 1.008 3.901633 -2.148439 -4.015222 52 H 1.0000 0 1.008 4.293203 -4.688705 -1.907560 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331275464676 0.00000000 0.00000000 C 2 1 0 1.515673855261 126.71568823 0.00000000 C 3 2 1 1.539373812494 107.48094519 264.84537170 C 3 2 1 1.536219669357 111.52400588 26.34575644 C 5 3 2 1.529267642630 113.59151739 171.35038096 C 6 5 3 1.541705756440 112.28714134 303.22054659 C 7 6 5 1.559330179582 109.82157464 291.73510243 C 7 6 5 1.508400398843 113.56837408 179.35806939 C 9 7 6 1.495930892421 118.66517257 29.56851933 C 10 9 7 1.520340081880 114.55392159 189.67725167 C 11 10 9 1.516928887415 109.34155730 312.81797335 C 12 11 10 1.538788610707 112.74287367 64.14773719 C 13 12 11 1.539564037950 107.27947718 201.83329035 C 13 12 11 1.535292377467 110.62351557 82.79065968 C 9 7 6 1.429545780670 121.22206896 211.65795188 C 16 9 7 1.531400101459 121.03132502 1.41374470 C 17 16 9 1.525569298910 115.56172931 353.21479170 C 18 17 16 1.521097581243 111.31507869 36.21283632 C 19 18 17 1.528286146213 111.98228165 173.24089338 H 1 2 3 1.092438359072 122.54008282 357.54135578 H 1 2 3 1.090995944432 120.79313679 177.65136658 H 2 1 3 1.096932752836 118.67590590 182.45595508 H 4 3 2 1.099913546576 110.48318389 304.21345803 H 4 3 2 1.100645791002 112.88978512 183.68090519 H 4 3 2 1.098854120075 109.92706889 62.90002515 H 5 3 2 1.100122997796 109.90333506 292.69399919 H 5 3 2 1.102155395880 108.97027465 48.64865615 H 6 5 3 1.099483447013 108.39760682 181.16693147 H 6 5 3 1.103337315714 109.77827051 64.65490311 H 8 7 6 1.098596366860 110.58481956 316.53073615 H 8 7 6 1.099055491140 112.97159341 194.89046158 H 8 7 6 1.097524792603 109.26676470 75.06058164 H 10 9 7 1.106971723369 104.99045174 67.58214258 H 10 9 7 1.098556187244 108.63247243 315.54544400 H 11 10 9 1.103267925150 109.64262025 74.48737060 H 11 10 9 1.097269772809 109.37886776 190.63684731 H 12 11 10 1.103344514327 108.56859017 303.17744736 H 12 11 10 1.099161822794 111.32628667 186.22030382 H 14 13 12 1.097265867757 112.84775074 195.57227183 H 14 13 12 1.101041829849 111.77845085 72.29948341 H 14 13 12 1.099114018322 108.20266833 313.98193771 H 15 13 12 1.099277837176 111.72775610 182.34381086 H 15 13 12 1.100900714657 111.90703883 304.00552527 H 15 13 12 1.098837169685 109.50014644 63.43245370 H 16 9 7 1.203615883799 69.41701546 97.39111722 H 17 16 9 1.100890250910 107.12487743 115.97607858 H 17 16 9 1.095205472309 108.03519210 229.25899615 H 18 17 16 1.100527849620 110.67068982 274.23719057 H 18 17 16 1.098633383775 109.18225144 157.84390547 H 19 18 17 1.106954620595 108.00560162 54.99875688 H 20 19 18 1.103295701892 109.54927446 56.93320004 H 20 19 18 1.102191692003 108.22325055 302.04066944 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515746037047 0.00000000 0.00000000 C 2 1 0 2.864208494788 126.71568823 0.00000000 C 3 2 1 2.908994923344 107.48094519 264.84537170 C 3 2 1 2.903034456627 111.52400588 26.34575644 C 5 3 2 2.889897030039 113.59151739 171.35038096 C 6 5 3 2.913401658762 112.28714134 303.22054659 C 7 6 5 2.946706991768 109.82157464 291.73510243 C 7 6 5 2.850463654111 113.56837408 179.35806939 C 9 7 6 2.826899701949 118.66517257 29.56851933 C 10 9 7 2.873026385177 114.55392159 189.67725167 C 11 10 9 2.866580161849 109.34155730 312.81797335 C 12 11 10 2.907889052233 112.74287367 64.14773719 C 13 12 11 2.909354397360 107.27947718 201.83329035 C 13 12 11 2.901282128909 110.62351557 82.79065968 C 9 7 6 2.701450021368 121.22206896 211.65795188 C 16 9 7 2.893926793217 121.03132502 1.41374470 C 17 16 9 2.882908173259 115.56172931 353.21479170 C 18 17 16 2.874457851519 111.31507869 36.21283632 C 19 18 17 2.888042270609 111.98228165 173.24089338 H 1 2 3 2.064409316835 122.54008282 357.54135578 H 1 2 3 2.061683548194 120.79313679 177.65136658 H 2 1 3 2.072902490188 118.67590590 182.45595508 H 4 3 2 2.078535374019 110.48318389 304.21345803 H 4 3 2 2.079919115447 112.88978512 183.68090519 H 4 3 2 2.076533348074 109.92706889 62.90002515 H 5 3 2 2.078931179462 109.90333506 292.69399919 H 5 3 2 2.082771855237 108.97027465 48.64865615 H 6 5 3 2.077722603634 108.39760682 181.16693147 H 6 5 3 2.085005360035 109.77827051 64.65490311 H 8 7 6 2.076046265086 110.58481956 316.53073615 H 8 7 6 2.076913884237 112.97159341 194.89046158 H 8 7 6 2.074021283209 109.26676470 75.06058164 H 10 9 7 2.091873395162 104.99045174 67.58214258 H 10 9 7 2.075970336616 108.63247243 315.54544400 H 11 10 9 2.084874230872 109.64262025 74.48737060 H 11 10 9 2.073539365640 109.37886776 190.63684731 H 12 11 10 2.085018963443 108.56859017 303.17744736 H 12 11 10 2.077114821942 111.32628667 186.22030382 H 14 13 12 2.073531986160 112.84775074 195.57227183 H 14 13 12 2.080667520406 111.77845085 72.29948341 H 14 13 12 2.077024484582 108.20266833 313.98193771 H 15 13 12 2.077334057351 111.72775610 182.34381086 H 15 13 12 2.080400851340 111.90703883 304.00552527 H 15 13 12 2.076501316478 109.50014644 63.43245370 H 16 9 7 2.274504390819 69.41701546 97.39111722 H 17 16 9 2.080381077724 107.12487743 115.97607858 H 17 16 9 2.069638403036 108.03519210 229.25899615 H 18 17 16 2.079696238536 110.67068982 274.23719057 H 18 17 16 2.076116216919 109.18225144 157.84390547 H 19 18 17 2.091841075604 108.00560162 54.99875688 H 20 19 18 2.084926721308 109.54927446 56.93320004 H 20 19 18 2.082840444969 108.22325055 302.04066944 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19146 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43515 la=0 lb=0: 6650 shell pairs la=1 lb=0: 7313 shell pairs la=1 lb=1: 2045 shell pairs la=2 lb=0: 1946 shell pairs la=2 lb=1: 1048 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.385535188918 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.562e-04 Time for diagonalization ... 0.023 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554540 Total number of batches ... 8689 Average number of points per batch ... 63 Average number of grid points per atom ... 10463 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57818 Total number of batches ... 484 Average number of points per batch ... 119 Average number of grid points per atom ... 1091 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124937 Total number of batches ... 1004 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243078 Total number of batches ... 1925 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7722571047377187 0.00e+00 3.74e-05 2.34e-03 1.11e-02 0.700 5.5 2 -780.7724386097868319 -1.82e-04 3.52e-05 2.27e-03 9.20e-03 0.700 2.0 ***Turning on AO-DIIS*** 3 -780.7725937201505531 -1.55e-04 3.30e-05 2.19e-03 7.35e-03 0.700 1.9 4 -780.7727180900453732 -1.24e-04 9.01e-05 5.96e-03 5.55e-03 0.000 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7730806887645940 -3.63e-04 9.78e-06 4.94e-04 6.41e-04 2.1 *** Restarting incremental Fock matrix formation *** 6 -780.7730847338996227 -4.05e-06 5.90e-06 2.78e-04 1.38e-04 5.5 7 -780.7730855903266729 -8.56e-07 2.95e-06 1.29e-04 4.39e-05 2.7 8 -780.7730857105809719 -1.20e-07 7.15e-07 3.20e-05 8.25e-06 2.5 9 -780.7730857181261399 -7.55e-09 3.67e-07 1.44e-05 1.02e-05 2.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.765 sec) Old exchange energy : -62.123969259 Eh New exchange energy : -62.123987814 Eh Exchange energy change after final integration : -0.000018555 Eh Total energy after final integration : -780.773104273 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77310427316559 Eh -21245.91629 eV Components: Nuclear Repulsion : 1735.38553518891763 Eh 47222.24114 eV Electronic Energy : -2516.15862090704377 Eh -68468.15693 eV One Electron Energy: -4479.80448568108568 Eh -121901.67742 eV Two Electron Energy: 1963.64586477404168 Eh 53433.52049 eV Virial components: Potential Energy : -1551.96993964650551 Eh -42231.24905 eV Kinetic Energy : 771.19683537333992 Eh 20985.33276 eV Virial Ratio : 2.01241741208026 DFT components: N(Alpha) : 75.999990983024 electrons N(Beta) : 75.999990983024 electrons N(Total) : 151.999981966047 electrons E(XC) : -58.013456184058 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.5452e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.4418e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.6657e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 6.4081e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0161e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3132e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 35 sec Finished LeanSCF after 38.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 104.6 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1615, 0.0020, -0.0505) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.773104273166 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.8 sec) XC gradient ... done ( 5.1 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000872299 -0.000534116 0.001149177 2 C : -0.000544251 0.000641667 -0.000164422 3 C : 0.000555918 -0.000547314 0.000442475 4 C : 0.000643081 0.000799818 0.000207796 5 C : -0.000725996 -0.000326622 -0.000517356 6 C : 0.000037504 0.000057455 0.000032728 7 C : 0.000015087 -0.000136324 0.000271080 8 C : -0.000138553 -0.000051368 -0.000021724 9 C : -0.000668192 -0.000522959 -0.000204676 10 C : -0.000057070 -0.000349472 0.000212433 11 C : -0.000012791 0.000033341 -0.000079277 12 C : 0.000017454 -0.000068117 -0.000027205 13 C : -0.000051374 0.000007190 -0.000218272 14 C : 0.000009550 0.000098343 0.000033289 15 C : -0.000117187 0.000009723 -0.000156254 16 C : 0.001094758 0.000674944 0.001248865 17 C : -0.000311186 -0.000367253 0.000287066 18 C : -0.000254530 -0.000053735 -0.000314515 19 C : 0.000008816 0.000030388 0.000090393 20 C : 0.000059876 -0.000250969 -0.000069966 21 H : 0.000035339 -0.000148225 -0.000162674 22 H : 0.000006033 -0.000026612 0.000026119 23 H : -0.000835106 0.000404864 -0.000935679 24 H : -0.000044820 -0.000047537 0.000025089 25 H : 0.000025185 0.000008812 -0.000035177 26 H : 0.000007637 0.000015559 -0.000010345 27 H : -0.000106423 0.000014537 0.000075003 28 H : 0.000017604 -0.000024962 -0.000035436 29 H : -0.000025545 -0.000005119 0.000023868 30 H : 0.000013302 -0.000023122 -0.000011924 31 H : 0.000129430 -0.000012442 -0.000033423 32 H : -0.000049904 0.000101107 0.000056577 33 H : 0.000014696 -0.000009527 0.000013274 34 H : 0.000050509 0.000013600 -0.000041879 35 H : 0.000022790 -0.000023281 -0.000003013 36 H : 0.000062297 0.000016616 0.000017367 37 H : -0.000009046 -0.000007695 0.000029502 38 H : -0.000030613 -0.000043419 -0.000039952 39 H : 0.000020171 -0.000008566 0.000036901 40 H : -0.000008513 -0.000000133 0.000003389 41 H : 0.000023037 0.000004392 0.000003236 42 H : -0.000016072 -0.000018620 -0.000020445 43 H : 0.000064137 -0.000013984 -0.000004880 44 H : -0.000008309 0.000040827 0.000006559 45 H : -0.000010882 -0.000016887 0.000021759 46 H : -0.000252897 0.000520649 -0.001279820 47 H : 0.000407262 0.000087451 0.000079698 48 H : 0.000057943 -0.000151150 -0.000000195 49 H : 0.000004295 0.000224507 0.000079642 50 H : 0.000033991 0.000013700 -0.000062297 51 H : -0.000022447 0.000018287 -0.000018476 52 H : 0.000005498 -0.000058379 -0.000018499 53 H : -0.000013789 0.000010131 0.000014500 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000001 Difference to rotation invariance: : -0.0003824223 0.0001985958 0.0001813309 Norm of the Cartesian gradient ... 0.0038688493 RMS gradient ... 0.0003068197 MAX gradient ... 0.0012798196 ------- TIMINGS ------- Total SCF gradient time .... 23.799 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.174 sec ( 0.7%) RI-J Coulomb gradient .... 0.694 sec ( 2.9%) COSX gradient .... 17.783 sec ( 74.7%) XC gradient .... 5.146 sec ( 21.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 108.8 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Dipole integrals ... NO 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... YES ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1615, 0.0020, -0.0505) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Geometrical perturbation right hand sides ----------------------- GEOMETRIC PERTURBATIONS (53 nuclei) ----------------------- MaxCore ... 3000 MB Number of batches ... 1 BATCH 0: Atoms 0 - 52 (159 perturbations) => H(core) and overlap derivative integrals ... done ( 0.4 sec) => Making and storing internal U-coefficients ... done ( 0.0 sec) => RI-J derivative integrals ... done ( 7.6 sec) => RI-J response operators ... done ( 1.7 sec) => Chain of spheres derivative integrals ... done ( 60.1 sec) => Chain of spheres response operator ... done ( 110.4 sec) => XC derivative integrals ... done ( 137.4 sec) => XC response operators ... done ( 76.1 sec) => Completing and storing right hand sides ... done ( 0.0 sec) => Total time for right hand sides = 395.5 sec geometrical perturbations done (395.5 sec) Property integrals calculated in 395.5 sec Maximum memory used throughout the entire PROPINT-calculation: 1363.3 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... 0.161516 0.001972 -0.050458 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... YES ( 159 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 159 Total number of imaginary perturbations ... 0 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 Using XC Grid ... (5_tsopt.grid_cpscf.tmp) Recalculating density on grid ... (5_tsopt.grho_cpscf0.tmp) done Calculating the xc-kernel ... (5_tsopt.fxc_cpscf0.tmp) done ********************** * REAL PERTURBATIONS * ********************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 445 Dimension of the CPSCF-problem ... 28044 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 159 Perturbation type ... REAL ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 1.2727e-01 ( 45.5 sec 0/159 done) ITERATION 1: ||err||_max = 2.6685e-02 ( 48.8 sec 0/159 done) ITERATION 2: ||err||_max = 1.1120e-02 ( 50.1 sec 0/159 done) ITERATION 3: ||err||_max = 3.5007e-03 ( 50.1 sec 0/159 done) ITERATION 4: ||err||_max = 1.0979e-03 ( 49.9 sec 25/159 done) ITERATION 5: ||err||_max = 4.1826e-04 ( 42.9 sec 92/159 done) ITERATION 6: ||err||_max = 1.2746e-04 ( 23.0 sec 156/159 done) ITERATION 7: ||err||_max = 4.2476e-05 ( 2.3 sec 159/159 done) CP-SCF equations solved in 312.8 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1472.2 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.161516 0.001972 -0.050458 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 ... YES IR spectrum ... YES VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO ----------- SCF HESSIAN ----------- Occupied/Occupied contributions to the Hessian: => Occupied/Occupied contributions ... done ( 0.0 sec) Perturbed density contributions to the Hessian: => Perturbed density contributions ... done ( 0.1 sec) Explicit contributions to the Hessian: => Nuclear repulsion Hessian ... done ( 0.0 sec) => HCore and overlap Hessian ... done ( 15.7 sec) => RI-J Hessian ... done ( 7.8 sec) => COSX Hessian ... done (214.1 sec) => XC-Hessian ... done ( 68.1 sec) => Explicit contributions done Dipole derivatives ... done ( 0.1 sec) Mass weighting the Hessian ... done Calculating normal modes ... done Scaling frequencies ... done ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -142.78 cm**-1 ***imaginary mode*** 7: 16.73 cm**-1 8: 45.73 cm**-1 9: 56.27 cm**-1 10: 74.89 cm**-1 11: 121.27 cm**-1 12: 132.22 cm**-1 13: 164.32 cm**-1 14: 209.98 cm**-1 15: 221.70 cm**-1 16: 232.70 cm**-1 17: 238.68 cm**-1 18: 246.28 cm**-1 19: 249.20 cm**-1 20: 263.98 cm**-1 21: 273.48 cm**-1 22: 281.04 cm**-1 23: 301.86 cm**-1 24: 318.55 cm**-1 25: 322.68 cm**-1 26: 347.47 cm**-1 27: 353.87 cm**-1 28: 372.96 cm**-1 29: 385.29 cm**-1 30: 400.98 cm**-1 31: 416.78 cm**-1 32: 432.37 cm**-1 33: 460.81 cm**-1 34: 467.96 cm**-1 35: 480.41 cm**-1 36: 504.88 cm**-1 37: 520.50 cm**-1 38: 527.50 cm**-1 39: 574.60 cm**-1 40: 580.06 cm**-1 41: 637.52 cm**-1 42: 652.21 cm**-1 43: 695.94 cm**-1 44: 730.55 cm**-1 45: 746.96 cm**-1 46: 757.02 cm**-1 47: 818.37 cm**-1 48: 825.46 cm**-1 49: 835.36 cm**-1 50: 866.26 cm**-1 51: 899.04 cm**-1 52: 908.03 cm**-1 53: 917.62 cm**-1 54: 926.26 cm**-1 55: 942.25 cm**-1 56: 950.63 cm**-1 57: 956.98 cm**-1 58: 974.81 cm**-1 59: 976.57 cm**-1 60: 982.31 cm**-1 61: 987.46 cm**-1 62: 995.54 cm**-1 63: 1002.28 cm**-1 64: 1020.04 cm**-1 65: 1030.84 cm**-1 66: 1033.01 cm**-1 67: 1041.38 cm**-1 68: 1047.95 cm**-1 69: 1058.29 cm**-1 70: 1071.19 cm**-1 71: 1079.65 cm**-1 72: 1091.50 cm**-1 73: 1112.45 cm**-1 74: 1131.90 cm**-1 75: 1143.89 cm**-1 76: 1150.94 cm**-1 77: 1169.62 cm**-1 78: 1182.41 cm**-1 79: 1189.91 cm**-1 80: 1194.66 cm**-1 81: 1213.67 cm**-1 82: 1225.63 cm**-1 83: 1236.33 cm**-1 84: 1240.95 cm**-1 85: 1249.40 cm**-1 86: 1255.66 cm**-1 87: 1278.80 cm**-1 88: 1282.64 cm**-1 89: 1298.72 cm**-1 90: 1299.93 cm**-1 91: 1310.60 cm**-1 92: 1320.58 cm**-1 93: 1325.84 cm**-1 94: 1357.14 cm**-1 95: 1362.87 cm**-1 96: 1368.16 cm**-1 97: 1374.04 cm**-1 98: 1377.12 cm**-1 99: 1383.81 cm**-1 100: 1385.91 cm**-1 101: 1388.50 cm**-1 102: 1392.92 cm**-1 103: 1395.65 cm**-1 104: 1405.22 cm**-1 105: 1410.96 cm**-1 106: 1414.30 cm**-1 107: 1420.58 cm**-1 108: 1432.56 cm**-1 109: 1443.89 cm**-1 110: 1450.02 cm**-1 111: 1451.38 cm**-1 112: 1455.27 cm**-1 113: 1459.26 cm**-1 114: 1464.96 cm**-1 115: 1467.90 cm**-1 116: 1470.58 cm**-1 117: 1473.99 cm**-1 118: 1477.58 cm**-1 119: 1478.30 cm**-1 120: 1480.35 cm**-1 121: 1483.17 cm**-1 122: 1488.77 cm**-1 123: 1493.08 cm**-1 124: 1511.36 cm**-1 125: 1753.91 cm**-1 126: 2402.66 cm**-1 127: 3022.59 cm**-1 128: 3044.61 cm**-1 129: 3056.54 cm**-1 130: 3057.61 cm**-1 131: 3057.84 cm**-1 132: 3060.47 cm**-1 133: 3062.07 cm**-1 134: 3062.58 cm**-1 135: 3071.66 cm**-1 136: 3072.07 cm**-1 137: 3074.02 cm**-1 138: 3088.20 cm**-1 139: 3090.75 cm**-1 140: 3108.96 cm**-1 141: 3125.39 cm**-1 142: 3130.15 cm**-1 143: 3136.35 cm**-1 144: 3142.48 cm**-1 145: 3143.46 cm**-1 146: 3147.15 cm**-1 147: 3152.03 cm**-1 148: 3153.98 cm**-1 149: 3155.16 cm**-1 150: 3158.56 cm**-1 151: 3162.50 cm**-1 152: 3166.04 cm**-1 153: 3166.40 cm**-1 154: 3171.82 cm**-1 155: 3179.06 cm**-1 156: 3183.01 cm**-1 157: 3185.14 cm**-1 158: 3275.45 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these 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0.029805 -0.167439 -0.000152 125 -0.000172 -0.000283 0.002093 0.013659 -0.063447 -0.000057 126 -0.000185 0.000217 0.006414 0.061481 0.023319 0.000018 127 0.001363 -0.001869 -0.060794 -0.585866 -0.208268 -0.000183 128 0.000285 -0.000395 -0.013010 -0.125163 -0.042707 -0.000034 129 0.000662 0.000114 0.003279 0.028445 -0.015374 -0.000018 130 0.000280 0.000072 0.002675 0.024588 -0.003954 -0.000007 131 0.001154 0.000243 0.007443 0.066729 -0.022119 -0.000026 132 0.000458 0.002384 0.074672 0.712507 0.172693 0.000119 133 -0.000101 -0.000396 -0.012765 -0.121482 -0.027944 -0.000021 134 -0.000095 -0.000355 -0.011036 -0.105318 -0.024687 -0.000018 135 0.000061 0.000213 0.000343 0.000290 0.000549 -0.000022 136 0.000033 -0.000019 -0.000415 0.000100 0.000992 -0.000021 137 0.000037 -0.000003 0.002294 -0.001180 0.002070 0.000011 138 0.000000 0.000048 -0.000560 0.002149 -0.013316 0.000002 139 0.000154 -0.000337 -0.002096 0.017922 -0.112302 0.000018 140 -0.000162 0.000355 0.002912 -0.017968 0.117995 -0.000025 141 0.000266 0.003074 -0.031059 -0.131751 0.355132 0.000352 142 0.000029 0.000712 -0.006733 -0.028370 0.077212 0.000061 143 0.000133 0.002389 -0.024134 -0.101136 0.270386 0.000214 144 -0.000015 -0.000938 0.009995 -0.002659 0.004585 -0.000008 145 0.000111 0.002403 -0.032905 0.008347 -0.017069 0.000073 146 -0.000498 -0.007171 0.091832 -0.024476 0.051413 -0.000155 147 -0.000470 -0.001539 0.012939 -0.003070 0.006700 -0.000101 148 0.002378 0.007773 -0.060084 0.015334 -0.032927 0.000358 149 0.000096 0.000566 -0.003261 0.000737 -0.001749 0.000007 150 -0.000334 0.000114 0.000610 -0.000245 0.000911 -0.000151 151 0.000077 0.001853 -0.001539 0.000366 -0.000945 0.000258 152 -0.000059 -0.006964 0.006249 -0.001463 0.003816 -0.000782 153 0.001728 -0.000032 -0.001227 0.000179 -0.000145 0.000465 154 -0.002281 0.002851 0.003162 -0.000268 -0.000512 -0.001161 155 0.006333 -0.007907 -0.009891 0.000688 0.002180 0.003600 156 0.000382 -0.000518 -0.000034 -0.000075 0.000387 0.000655 157 0.013526 0.011335 0.002873 0.000020 -0.001591 0.000393 158 -0.000695 0.000998 -0.000190 0.000011 -0.000002 -0.000021 156 157 158 0 -0.000640 0.000033 -0.049264 1 -0.000629 0.000037 0.066792 2 0.000100 -0.000006 0.055014 3 0.000096 -0.000004 0.000457 4 0.000358 -0.000020 0.006001 5 0.000106 -0.000007 0.002168 6 -0.000010 0.000006 0.000338 7 0.000040 -0.000006 0.000210 8 -0.000064 0.000009 -0.000182 9 -0.000110 0.000139 -0.000073 10 -0.000075 -0.000002 -0.000001 11 0.000024 -0.000051 0.000021 12 -0.000911 0.000040 0.000695 13 0.000732 -0.000029 0.000388 14 -0.004095 0.000169 0.000712 15 -0.000050 0.000013 0.000005 16 -0.000459 -0.000003 -0.000097 17 -0.000139 -0.000007 0.000004 18 0.000297 -0.000034 -0.000021 19 -0.000198 -0.000064 0.000005 20 0.000075 0.000082 0.000014 21 0.065159 -0.003359 0.000035 22 -0.054260 0.002182 0.000010 23 -0.037349 0.001645 -0.000002 24 0.000290 0.000093 0.000002 25 -0.000098 0.000340 -0.000004 26 -0.000036 -0.000033 -0.000014 27 0.000103 -0.000160 0.000000 28 0.000064 -0.000016 0.000003 29 0.000104 -0.000219 -0.000001 30 0.000013 0.000114 0.000000 31 -0.000104 -0.000205 -0.000002 32 0.000028 0.000191 -0.000002 33 -0.000084 -0.000876 0.000002 34 -0.000046 -0.000004 -0.000000 35 0.000150 0.000991 -0.000001 36 0.000019 0.000026 0.000001 37 -0.000052 -0.000655 -0.000002 38 -0.000052 0.000152 -0.000001 39 0.000096 0.000706 0.000001 40 -0.003024 -0.047436 0.000004 41 0.000108 0.001848 0.000000 42 0.000125 -0.001383 0.000001 43 -0.000094 0.003310 0.000003 44 -0.000043 0.001140 0.000001 45 -0.000108 -0.000010 0.000001 46 -0.000133 -0.000100 0.000002 47 0.000138 -0.000374 0.000011 48 -0.002258 -0.051287 -0.000001 49 -0.000152 0.000749 0.000001 50 -0.002232 -0.054913 -0.000000 51 0.000473 -0.000641 0.000001 52 -0.001686 0.004243 0.000005 53 0.002363 -0.004958 0.000002 54 -0.000017 0.000441 -0.000003 55 0.000081 0.000239 0.000005 56 -0.000393 -0.000351 0.000009 57 -0.000236 0.000016 0.000001 58 0.001525 0.000019 0.000041 59 -0.003335 0.000114 -0.000041 60 0.000038 -0.000002 -0.016589 61 0.009011 -0.000502 -0.593692 62 0.003609 -0.000204 -0.229369 63 0.006113 -0.000316 0.594239 64 -0.002420 0.000127 -0.215268 65 -0.004472 0.000229 -0.425390 66 0.000049 -0.000007 0.001061 67 -0.003386 0.000204 -0.058926 68 -0.001363 0.000086 -0.024474 69 -0.000004 -0.000050 -0.000043 70 -0.000091 0.000318 -0.000655 71 0.000060 0.000015 0.000135 72 0.000495 -0.001075 0.000849 73 -0.000048 0.000136 -0.000014 74 -0.000467 0.000832 -0.000832 75 0.001155 -0.000544 0.000807 76 0.000697 -0.000361 0.000650 77 0.000601 -0.000271 0.000082 78 0.013053 -0.000538 -0.010627 79 0.008389 -0.000343 -0.006116 80 0.008843 -0.000371 -0.006325 81 0.001252 -0.000060 0.000948 82 -0.016284 0.000681 0.000867 83 0.042736 -0.001791 -0.001591 84 0.000154 -0.000056 0.000043 85 0.006773 -0.000091 0.000260 86 0.000448 -0.000018 -0.000082 87 -0.000527 0.000041 -0.000111 88 0.000741 -0.000076 0.000005 89 -0.001170 0.000205 0.000064 90 0.037908 -0.001399 0.000038 91 0.431677 -0.016094 -0.000181 92 0.015628 -0.000394 -0.000007 93 -0.210768 0.012654 -0.000327 94 -0.071861 0.003985 -0.000086 95 -0.098902 0.005871 -0.000131 96 -0.611898 0.028684 -0.000149 97 0.288349 -0.013778 0.000145 98 0.527189 -0.024671 0.000183 99 -0.000561 0.000063 0.000011 100 0.002323 0.000642 -0.000040 101 -0.000160 -0.000036 0.000040 102 -0.000908 0.001336 0.000010 103 -0.000192 0.000105 -0.000018 104 -0.000455 0.000849 -0.000035 105 -0.000017 -0.000651 -0.000003 106 0.000511 0.001473 -0.000008 107 -0.000915 -0.002701 0.000013 108 -0.000119 -0.000292 -0.000005 109 0.000985 0.001131 0.000013 110 0.000318 0.000265 0.000006 111 -0.000126 -0.000129 0.000005 112 0.000803 0.004883 -0.000004 113 -0.001073 -0.005680 0.000004 114 0.001026 0.010286 -0.000043 115 -0.000083 -0.001538 0.000002 116 -0.000578 -0.005563 0.000020 117 0.004617 0.070574 -0.000008 118 0.028478 0.450374 -0.000043 119 0.004405 0.070401 -0.000008 120 0.003770 0.060972 0.000001 121 0.003112 0.051011 -0.000001 122 -0.007464 -0.119919 0.000008 123 -0.010822 -0.159035 -0.000006 124 0.005004 0.074239 0.000001 125 0.001950 0.030015 -0.000003 126 -0.000058 0.004470 0.000005 127 0.001037 -0.034858 -0.000029 128 0.000117 -0.008881 -0.000008 129 0.000074 -0.003139 -0.000009 130 0.000017 -0.000251 -0.000004 131 0.000073 -0.004769 -0.000022 132 -0.001416 0.016323 -0.000026 133 0.000221 -0.002996 0.000002 134 0.000180 -0.002668 0.000007 135 -0.001421 0.000803 -0.000049 136 -0.000644 0.001548 -0.000025 137 -0.000898 0.003784 -0.000032 138 -0.000680 -0.020551 0.000004 139 -0.005223 -0.161339 0.000000 140 0.005464 0.168302 -0.000009 141 0.028256 0.638570 0.000007 142 0.006203 0.139039 -0.000004 143 0.021599 0.485813 -0.000005 144 -0.002248 0.005146 -0.000008 145 0.011980 -0.019632 0.000028 146 -0.029193 0.059616 -0.000022 147 -0.002602 0.005838 0.000003 148 0.011419 -0.031068 -0.000133 149 0.000676 -0.001351 -0.000008 150 -0.000010 0.001129 0.000012 151 0.000755 -0.001056 0.000036 152 0.000541 0.004351 -0.000129 153 0.003275 -0.000447 -0.000159 154 -0.014509 0.000476 -0.000004 155 0.043708 -0.001021 0.000230 156 0.001236 0.000174 -0.000046 157 -0.010137 -0.000486 -0.000936 158 -0.000284 0.000011 0.000020 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 7: 16.73 0.000267 1.35 0.004985 ( 0.055154 0.019762 -0.039404) 8: 45.73 0.000158 0.80 0.001076 ( 0.024544 0.021043 -0.005512) 9: 56.27 0.000649 3.28 0.003600 ( 0.051583 0.029228 -0.009236) 10: 74.89 0.001492 7.54 0.006216 ( 0.056828 0.051418 -0.018524) 11: 121.27 0.003955 19.99 0.010177 ( 0.068085 0.066212 -0.034021) 12: 132.22 0.000077 0.39 0.000182 (-0.011876 0.003459 0.005377) 13: 164.32 0.001085 5.48 0.002060 ( 0.031861 0.031457 -0.007415) 14: 209.98 0.000779 3.94 0.001158 ( 0.029502 0.016150 -0.005131) 15: 221.70 0.000018 0.09 0.000025 (-0.001837 -0.003016 -0.003568) 16: 232.70 0.000002 0.01 0.000003 (-0.000495 -0.000742 -0.001502) 17: 238.68 0.000392 1.98 0.000513 (-0.021256 -0.003523 0.006971) 18: 246.28 0.002299 11.62 0.002913 ( 0.043039 0.031686 -0.007506) 19: 249.20 0.000062 0.31 0.000077 ( 0.008475 0.002209 0.000821) 20: 263.98 0.001529 7.73 0.001807 (-0.031977 -0.027823 -0.003289) 21: 273.48 0.000142 0.72 0.000162 (-0.007344 -0.002609 -0.010061) 22: 281.04 0.001625 8.21 0.001804 (-0.035339 -0.021007 0.010668) 23: 301.86 0.000077 0.39 0.000080 ( 0.008539 0.002602 -0.000646) 24: 318.55 0.005117 25.86 0.005012 (-0.054960 -0.044452 0.003966) 25: 322.68 0.000035 0.18 0.000034 (-0.004559 -0.002395 0.002763) 26: 347.47 0.000319 1.61 0.000286 ( 0.012893 0.008231 -0.007240) 27: 353.87 0.002158 10.91 0.001903 (-0.028420 -0.032577 0.005879) 28: 372.96 0.000057 0.29 0.000048 (-0.001129 -0.006518 0.002076) 29: 385.29 0.000466 2.35 0.000377 (-0.016546 -0.010098 0.001263) 30: 400.98 0.001462 7.39 0.001138 ( 0.027733 0.018830 -0.003775) 31: 416.78 0.000060 0.31 0.000045 ( 0.005929 0.001350 0.002872) 32: 432.37 0.000269 1.36 0.000194 ( 0.011288 0.008148 -0.000080) 33: 460.81 0.000073 0.37 0.000049 (-0.000075 0.001597 -0.006841) 34: 467.96 0.000100 0.51 0.000067 ( 0.003185 0.007210 0.002209) 35: 480.41 0.001078 5.45 0.000700 (-0.020435 -0.016110 0.004816) 36: 504.88 0.000894 4.52 0.000553 (-0.018630 -0.014310 -0.000970) 37: 520.50 0.000363 1.83 0.000217 (-0.013578 0.001937 0.005407) 38: 527.50 0.001053 5.32 0.000623 (-0.024269 0.005556 0.001812) 39: 574.60 0.000746 3.77 0.000405 (-0.015639 -0.007457 0.010245) 40: 580.06 0.000975 4.92 0.000524 ( 0.017522 0.014094 -0.004317) 41: 637.52 0.002064 10.43 0.001010 (-0.017557 -0.025814 0.005957) 42: 652.21 0.001206 6.09 0.000577 (-0.021936 -0.009325 -0.002969) 43: 695.94 0.001872 9.46 0.000839 ( 0.004384 -0.015885 0.023831) 44: 730.55 0.006320 31.94 0.002700 ( 0.045179 0.025111 0.005299) 45: 746.96 0.000591 2.99 0.000247 ( 0.006831 -0.010702 0.009253) 46: 757.02 0.000508 2.57 0.000209 (-0.012543 -0.006443 0.003239) 47: 818.37 0.000663 3.35 0.000253 (-0.013973 0.005894 -0.004792) 48: 825.46 0.000243 1.23 0.000092 ( 0.004637 0.006552 -0.005234) 49: 835.36 0.000032 0.16 0.000012 (-0.000347 -0.003415 -0.000316) 50: 866.26 0.002331 11.78 0.000840 ( 0.028080 0.006897 -0.001922) 51: 899.04 0.001866 9.43 0.000648 ( 0.021565 -0.010933 -0.007942) 52: 908.03 0.000355 1.79 0.000122 (-0.010492 0.002883 0.001885) 53: 917.62 0.000141 0.71 0.000048 (-0.003711 -0.000389 0.005820) 54: 926.26 0.001307 6.60 0.000440 ( 0.014303 -0.003495 -0.014949) 55: 942.25 0.001297 6.56 0.000430 ( 0.018163 -0.004751 -0.008782) 56: 950.63 0.001036 5.24 0.000340 (-0.012344 0.003834 0.013159) 57: 956.98 0.000599 3.03 0.000195 (-0.012314 0.003757 0.005441) 58: 974.81 0.007053 35.64 0.002258 (-0.017413 0.013425 -0.042123) 59: 976.57 0.005037 25.46 0.001610 (-0.032783 0.022124 0.006749) 60: 982.31 0.000537 2.71 0.000170 (-0.010438 0.003708 0.006910) 61: 987.46 0.000576 2.91 0.000182 ( 0.002888 -0.006210 -0.011628) 62: 995.54 0.003625 18.32 0.001136 ( 0.030830 0.010827 -0.008280) 63: 1002.28 0.000157 0.79 0.000049 (-0.001721 -0.006187 -0.002768) 64: 1020.04 0.000206 1.04 0.000063 ( 0.004880 0.006029 0.001673) 65: 1030.84 0.000196 0.99 0.000059 ( 0.000572 -0.007662 -0.000437) 66: 1033.01 0.000945 4.78 0.000285 (-0.009753 -0.008805 -0.010622) 67: 1041.38 0.000695 3.51 0.000208 (-0.007829 0.003822 -0.011504) 68: 1047.95 0.001656 8.37 0.000493 (-0.016270 0.014299 0.004882) 69: 1058.29 0.000373 1.88 0.000110 ( 0.010411 0.000735 0.000980) 70: 1071.19 0.002184 11.04 0.000636 ( 0.024253 0.003091 -0.006195) 71: 1079.65 0.001088 5.50 0.000314 (-0.016783 -0.001768 0.005448) 72: 1091.50 0.000478 2.42 0.000137 ( 0.011098 -0.002266 -0.002909) 73: 1112.45 0.000122 0.62 0.000034 (-0.002518 0.002323 0.004737) 74: 1131.90 0.000137 0.69 0.000038 (-0.000625 -0.002066 -0.005760) 75: 1143.89 0.000006 0.03 0.000002 (-0.000915 0.000271 0.000815) 76: 1150.94 0.001648 8.33 0.000447 ( 0.019562 -0.003296 -0.007295) 77: 1169.62 0.000012 0.06 0.000003 (-0.000912 -0.001157 0.001075) 78: 1182.41 0.000885 4.47 0.000234 ( 0.012056 0.003605 0.008675) 79: 1189.91 0.000118 0.60 0.000031 (-0.004770 0.000229 -0.002853) 80: 1194.66 0.000590 2.98 0.000154 (-0.005918 0.004472 0.009950) 81: 1213.67 0.000063 0.32 0.000016 ( 0.002242 -0.001327 0.003052) 82: 1225.63 0.000138 0.70 0.000035 (-0.000545 0.002931 -0.005116) 83: 1236.33 0.000172 0.87 0.000043 ( 0.000484 -0.003688 -0.005438) 84: 1240.95 0.000689 3.48 0.000173 (-0.012598 0.003801 0.000440) 85: 1249.40 0.001006 5.08 0.000251 (-0.014870 -0.005003 -0.002249) 86: 1255.66 0.000747 3.78 0.000186 (-0.002194 -0.010276 -0.008676) 87: 1278.80 0.000009 0.05 0.000002 (-0.000111 -0.000003 -0.001494) 88: 1282.64 0.001026 5.19 0.000250 (-0.011662 -0.004450 0.009688) 89: 1298.72 0.000066 0.33 0.000016 (-0.001714 0.002303 -0.002754) 90: 1299.93 0.001139 5.75 0.000273 ( 0.015219 -0.000749 -0.006418) 91: 1310.60 0.000387 1.96 0.000092 (-0.009450 0.001605 -0.000553) 92: 1320.58 0.001116 5.64 0.000264 (-0.012206 0.008256 -0.006832) 93: 1325.84 0.000284 1.43 0.000067 (-0.004409 -0.006882 0.000065) 94: 1357.14 0.000400 2.02 0.000092 (-0.005800 0.005086 0.005690) 95: 1362.87 0.000509 2.57 0.000117 ( 0.009432 -0.005256 0.000252) 96: 1368.16 0.000605 3.06 0.000138 ( 0.005561 -0.010155 -0.001995) 97: 1374.04 0.001200 6.06 0.000272 (-0.009461 0.013241 0.002756) 98: 1377.12 0.000906 4.58 0.000205 ( 0.000900 -0.005473 0.013210) 99: 1383.81 0.000813 4.11 0.000183 ( 0.012178 -0.005878 0.000663) 100: 1385.91 0.001238 6.26 0.000279 (-0.006696 -0.003848 -0.014803) 101: 1388.50 0.002839 14.35 0.000638 (-0.001890 -0.012146 0.022069) 102: 1392.92 0.001649 8.33 0.000369 (-0.010246 -0.016258 -0.000119) 103: 1395.65 0.002205 11.14 0.000493 ( 0.003269 -0.018245 0.012222) 104: 1405.22 0.001430 7.22 0.000317 ( 0.003631 0.003341 0.017121) 105: 1410.96 0.001329 6.71 0.000294 ( 0.009287 0.014353 0.001250) 106: 1414.30 0.000719 3.63 0.000159 ( 0.012578 -0.000093 -0.000580) 107: 1420.58 0.002746 13.88 0.000603 ( 0.014852 -0.010085 -0.016761) 108: 1432.56 0.002953 14.92 0.000643 (-0.021423 -0.013455 0.001831) 109: 1443.89 0.000872 4.41 0.000188 ( 0.010383 0.007783 -0.004474) 110: 1450.02 0.001256 6.35 0.000270 ( 0.012355 0.009663 0.004933) 111: 1451.38 0.000778 3.93 0.000167 ( 0.003023 0.011769 -0.004439) 112: 1455.27 0.000063 0.32 0.000014 (-0.003017 0.000482 -0.002055) 113: 1459.26 0.001618 8.18 0.000346 ( 0.002612 -0.010572 0.015081) 114: 1464.96 0.003553 17.95 0.000757 ( 0.003404 0.025140 0.010638) 115: 1467.90 0.001346 6.80 0.000286 ( 0.003599 0.006845 0.015047) 116: 1470.58 0.001309 6.61 0.000278 ( 0.005187 -0.008503 -0.013360) 117: 1473.99 0.000712 3.60 0.000151 ( 0.006995 -0.006755 -0.007502) 118: 1477.58 0.002509 12.68 0.000530 ( 0.014848 -0.001258 0.017543) 119: 1478.30 0.001385 7.00 0.000292 ( 0.012384 -0.007704 -0.008930) 120: 1480.35 0.001774 8.96 0.000374 ( 0.009325 -0.016441 -0.004078) 121: 1483.17 0.002153 10.88 0.000453 (-0.001830 0.004381 0.020748) 122: 1488.77 0.001361 6.88 0.000285 ( 0.014339 -0.007297 -0.005138) 123: 1493.08 0.003055 15.44 0.000638 (-0.022706 -0.010914 0.001951) 124: 1511.36 0.003750 18.95 0.000774 ( 0.013732 0.017221 -0.017005) 125: 1753.91 0.001482 7.49 0.000264 ( 0.013578 0.007093 -0.005386) 126: 2402.66 0.013312 67.27 0.001729 ( 0.028248 0.028062 -0.011980) 127: 3022.59 0.001598 8.07 0.000165 (-0.000732 -0.005000 0.011808) 128: 3044.61 0.002282 11.53 0.000234 ( 0.005957 -0.013770 -0.002963) 129: 3056.54 0.001259 6.36 0.000129 ( 0.001780 0.005228 -0.009901) 130: 3057.61 0.002816 14.23 0.000287 (-0.000458 0.013084 0.010773) 131: 3057.84 0.001223 6.18 0.000125 (-0.005390 0.006047 -0.007697) 132: 3060.47 0.000829 4.19 0.000085 (-0.000475 -0.000170 0.009181) 133: 3062.07 0.004539 22.94 0.000463 (-0.007771 0.000959 0.020033) 134: 3062.58 0.000456 2.30 0.000046 ( 0.003365 0.000533 0.005902) 135: 3071.66 0.002177 11.00 0.000221 (-0.005432 -0.005004 0.012910) 136: 3072.07 0.001688 8.53 0.000172 ( 0.008223 -0.002125 0.009969) 137: 3074.02 0.001291 6.52 0.000131 (-0.000338 0.008018 -0.008162) 138: 3088.20 0.000146 0.74 0.000015 ( 0.002682 0.001466 0.002336) 139: 3090.75 0.002303 11.64 0.000233 ( 0.003467 -0.004835 -0.014040) 140: 3108.96 0.002204 11.14 0.000221 (-0.004866 0.011517 -0.008054) 141: 3125.39 0.001557 7.87 0.000155 (-0.000138 0.012286 0.002125) 142: 3130.15 0.002422 12.24 0.000241 (-0.011061 0.005386 -0.009491) 143: 3136.35 0.001057 5.34 0.000105 (-0.007529 -0.002114 0.006634) 144: 3142.48 0.000802 4.05 0.000080 (-0.007052 0.004544 -0.003047) 145: 3143.46 0.001091 5.51 0.000108 ( 0.002412 -0.009205 0.004209) 146: 3147.15 0.004759 24.05 0.000472 ( 0.018378 -0.004973 -0.010459) 147: 3152.03 0.001012 5.11 0.000100 (-0.002256 -0.008448 -0.004873) 148: 3153.98 0.000922 4.66 0.000091 (-0.005882 -0.001766 -0.007317) 149: 3155.16 0.001137 5.75 0.000112 ( 0.007766 0.004421 -0.005712) 150: 3158.56 0.001288 6.51 0.000127 ( 0.004452 -0.009213 -0.004748) 151: 3162.50 0.001362 6.88 0.000134 (-0.008297 -0.008080 -0.000539) 152: 3166.04 0.001004 5.07 0.000099 (-0.006956 -0.006433 -0.003031) 153: 3166.40 0.000554 2.80 0.000055 (-0.005379 0.004470 0.002385) 154: 3171.82 0.001196 6.04 0.000118 (-0.002145 0.010510 0.001614) 155: 3179.06 0.000052 0.26 0.000005 ( 0.000991 0.001531 0.001325) 156: 3183.01 0.000121 0.61 0.000012 (-0.000150 -0.002235 0.002610) 157: 3185.14 0.000279 1.41 0.000027 ( 0.000278 -0.005218 -0.000199) 158: 3275.45 0.000263 1.33 0.000025 (-0.002148 0.003983 0.002139) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 7 The total number of vibrations considered is 152 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 273.48 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 16.73 E(vib) ... 0.57 freq. 45.73 E(vib) ... 0.53 freq. 56.27 E(vib) ... 0.52 freq. 74.89 E(vib) ... 0.49 freq. 121.27 E(vib) ... 0.44 freq. 132.22 E(vib) ... 0.42 freq. 164.32 E(vib) ... 0.39 freq. 209.98 E(vib) ... 0.34 freq. 221.70 E(vib) ... 0.33 freq. 232.70 E(vib) ... 0.32 freq. 238.68 E(vib) ... 0.32 freq. 246.28 E(vib) ... 0.31 freq. 249.20 E(vib) ... 0.31 freq. 263.98 E(vib) ... 0.29 freq. 273.48 E(vib) ... 0.29 freq. 281.04 E(vib) ... 0.28 freq. 301.86 E(vib) ... 0.26 freq. 318.55 E(vib) ... 0.25 freq. 322.68 E(vib) ... 0.25 freq. 347.47 E(vib) ... 0.23 freq. 353.87 E(vib) ... 0.22 freq. 372.96 E(vib) ... 0.21 freq. 385.29 E(vib) ... 0.20 freq. 400.98 E(vib) ... 0.19 freq. 416.78 E(vib) ... 0.18 freq. 432.37 E(vib) ... 0.18 freq. 460.81 E(vib) ... 0.16 freq. 467.96 E(vib) ... 0.16 freq. 480.41 E(vib) ... 0.15 freq. 504.88 E(vib) ... 0.14 freq. 520.50 E(vib) ... 0.13 freq. 527.50 E(vib) ... 0.13 freq. 574.60 E(vib) ... 0.11 freq. 580.06 E(vib) ... 0.11 freq. 637.52 E(vib) ... 0.09 freq. 652.21 E(vib) ... 0.08 freq. 695.94 E(vib) ... 0.07 freq. 730.55 E(vib) ... 0.06 freq. 746.96 E(vib) ... 0.06 freq. 757.02 E(vib) ... 0.06 freq. 818.37 E(vib) ... 0.05 freq. 825.46 E(vib) ... 0.04 freq. 835.36 E(vib) ... 0.04 freq. 866.26 E(vib) ... 0.04 freq. 899.04 E(vib) ... 0.03 freq. 908.03 E(vib) ... 0.03 freq. 917.62 E(vib) ... 0.03 freq. 926.26 E(vib) ... 0.03 freq. 942.25 E(vib) ... 0.03 freq. 950.63 E(vib) ... 0.03 freq. 956.98 E(vib) ... 0.03 freq. 974.81 E(vib) ... 0.03 freq. 976.57 E(vib) ... 0.03 freq. 982.31 E(vib) ... 0.02 freq. 987.46 E(vib) ... 0.02 freq. 995.54 E(vib) ... 0.02 freq. 1002.28 E(vib) ... 0.02 freq. 1020.04 E(vib) ... 0.02 freq. 1030.84 E(vib) ... 0.02 freq. 1033.01 E(vib) ... 0.02 freq. 1041.38 E(vib) ... 0.02 freq. 1047.95 E(vib) ... 0.02 freq. 1058.29 E(vib) ... 0.02 freq. 1071.19 E(vib) ... 0.02 freq. 1079.65 E(vib) ... 0.02 freq. 1091.50 E(vib) ... 0.02 freq. 1112.45 E(vib) ... 0.01 freq. 1131.90 E(vib) ... 0.01 freq. 1143.89 E(vib) ... 0.01 freq. 1150.94 E(vib) ... 0.01 freq. 1169.62 E(vib) ... 0.01 freq. 1182.41 E(vib) ... 0.01 freq. 1189.91 E(vib) ... 0.01 freq. 1194.66 E(vib) ... 0.01 freq. 1213.67 E(vib) ... 0.01 freq. 1225.63 E(vib) ... 0.01 freq. 1236.33 E(vib) ... 0.01 freq. 1240.95 E(vib) ... 0.01 freq. 1249.40 E(vib) ... 0.01 freq. 1255.66 E(vib) ... 0.01 freq. 1278.80 E(vib) ... 0.01 freq. 1282.64 E(vib) ... 0.01 freq. 1298.72 E(vib) ... 0.01 freq. 1299.93 E(vib) ... 0.01 freq. 1310.60 E(vib) ... 0.01 freq. 1320.58 E(vib) ... 0.01 freq. 1325.84 E(vib) ... 0.01 freq. 1357.14 E(vib) ... 0.01 freq. 1362.87 E(vib) ... 0.01 freq. 1368.16 E(vib) ... 0.01 freq. 1374.04 E(vib) ... 0.01 freq. 1377.12 E(vib) ... 0.01 freq. 1383.81 E(vib) ... 0.00 freq. 1385.91 E(vib) ... 0.00 freq. 1388.50 E(vib) ... 0.00 freq. 1392.92 E(vib) ... 0.00 freq. 1395.65 E(vib) ... 0.00 freq. 1405.22 E(vib) ... 0.00 freq. 1410.96 E(vib) ... 0.00 freq. 1414.30 E(vib) ... 0.00 freq. 1420.58 E(vib) ... 0.00 freq. 1432.56 E(vib) ... 0.00 freq. 1443.89 E(vib) ... 0.00 freq. 1450.02 E(vib) ... 0.00 freq. 1451.38 E(vib) ... 0.00 freq. 1455.27 E(vib) ... 0.00 freq. 1459.26 E(vib) ... 0.00 freq. 1464.96 E(vib) ... 0.00 freq. 1467.90 E(vib) ... 0.00 freq. 1470.58 E(vib) ... 0.00 freq. 1473.99 E(vib) ... 0.00 freq. 1477.58 E(vib) ... 0.00 freq. 1478.30 E(vib) ... 0.00 freq. 1480.35 E(vib) ... 0.00 freq. 1483.17 E(vib) ... 0.00 freq. 1488.77 E(vib) ... 0.00 freq. 1493.08 E(vib) ... 0.00 freq. 1511.36 E(vib) ... 0.00 freq. 1753.91 E(vib) ... 0.00 freq. 2402.66 E(vib) ... 0.00 freq. 3022.59 E(vib) ... 0.00 freq. 3044.61 E(vib) ... 0.00 freq. 3056.54 E(vib) ... 0.00 freq. 3057.61 E(vib) ... 0.00 freq. 3057.84 E(vib) ... 0.00 freq. 3060.47 E(vib) ... 0.00 freq. 3062.07 E(vib) ... 0.00 freq. 3062.58 E(vib) ... 0.00 freq. 3071.66 E(vib) ... 0.00 freq. 3072.07 E(vib) ... 0.00 freq. 3074.02 E(vib) ... 0.00 freq. 3088.20 E(vib) ... 0.00 freq. 3090.75 E(vib) ... 0.00 freq. 3108.96 E(vib) ... 0.00 freq. 3125.39 E(vib) ... 0.00 freq. 3130.15 E(vib) ... 0.00 freq. 3136.35 E(vib) ... 0.00 freq. 3142.48 E(vib) ... 0.00 freq. 3143.46 E(vib) ... 0.00 freq. 3147.15 E(vib) ... 0.00 freq. 3152.03 E(vib) ... 0.00 freq. 3153.98 E(vib) ... 0.00 freq. 3155.16 E(vib) ... 0.00 freq. 3158.56 E(vib) ... 0.00 freq. 3162.50 E(vib) ... 0.00 freq. 3166.04 E(vib) ... 0.00 freq. 3166.40 E(vib) ... 0.00 freq. 3171.82 E(vib) ... 0.00 freq. 3179.06 E(vib) ... 0.00 freq. 3183.01 E(vib) ... 0.00 freq. 3185.14 E(vib) ... 0.00 freq. 3275.45 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -780.77310427 Eh Zero point energy ... 0.48823883 Eh 306.37 kcal/mol Thermal vibrational correction ... 0.01729506 Eh 10.85 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -780.26473784 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02012760 Eh 12.63 kcal/mol Non-thermal (ZPE) correction 0.48823883 Eh 306.37 kcal/mol ----------------------------------------------------------------------- Total correction 0.50836643 Eh 319.00 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -780.26473784 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -780.26379363 Eh Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.026357 0.006433 0.005930 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.02928679 Eh 18.38 kcal/mol Rotational entropy ... 0.01603044 Eh 10.06 kcal/mol Translational entropy ... 0.02029611 Eh 12.74 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.06561335 Eh 41.17 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12: non-linear molecules ----------------------------------- | sn= 1 | S(rot)= 0.01603044 Eh 10.06 kcal/mol| | sn= 2 | S(rot)= 0.01537599 Eh 9.65 kcal/mol| | sn= 3 | S(rot)= 0.01499315 Eh 9.41 kcal/mol| | sn= 4 | S(rot)= 0.01472153 Eh 9.24 kcal/mol| | sn= 5 | S(rot)= 0.01451084 Eh 9.11 kcal/mol| | sn= 6 | S(rot)= 0.01433870 Eh 9.00 kcal/mol| | sn= 7 | S(rot)= 0.01419315 Eh 8.91 kcal/mol| | sn= 8 | S(rot)= 0.01406707 Eh 8.83 kcal/mol| | sn= 9 | S(rot)= 0.01395587 Eh 8.76 kcal/mol| | sn=10 | S(rot)= 0.01385639 Eh 8.69 kcal/mol| | sn=11 | S(rot)= 0.01376640 Eh 8.64 kcal/mol| | sn=12 | S(rot)= 0.01368424 Eh 8.59 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.01016739 Eh 6.38 kcal/mol| | Cinfv | S(rot)= 0.01082185 Eh 6.79 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -780.26379363 Eh Total entropy correction ... -0.06561335 Eh -41.17 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -780.32940698 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.44369729 Eh 278.42 kcal/mol Maximum memory used throughout the entire PROP-calculation: 363.6 MB Actual Hessian File stored as 5_tsopt.008.hess ------------------------------------------------------------------------------ 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.773104273 Eh Current gradient norm .... 0.003868849 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Evaluating recalculated hessian .... (read) (Reading Exact Hessian)... InHessName: 5_tsopt.hess The file <5_tsopt.hess> is opened as a .hess file done done Projecting the Hessian .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002511764 0.000093953 0.001056389 0.002196882 0.002714462 WARNING! Eigenvalue 2 too small, replaced by 0.000100000 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00251176 and components: 1. 0.00006354 2. -0.00032204 3. 0.00025222 4. 0.00018091 5. 0.00138478 6. 0.00274192 7. -0.02482162 8. 0.05070049 9. 0.02917757 10. 0.00080734 11. -0.00186831 12. -0.00122916 13. 0.00466650 14. 0.00589931 15. -0.03615155 16. -0.03099705 17. -0.02288082 18. -0.00321055 19. -0.00070833 20. -0.00389413 21. -0.00139774 22. 0.00074436 23. -0.00000868 24. 0.00003367 25. 0.00016598 26. 0.00014113 27. -0.00004719 28. -0.00006222 29. 0.00018905 30. -0.00054211 31. -0.00052220 32. 0.00115260 33. 0.00140701 34. -0.00048060 35. -0.00094577 36. -0.00481583 37. -0.00608400 38. -0.00027002 39. 0.00022760 40. -0.00069469 41. 0.00002855 42. 0.00015475 43. -0.00094983 44. -0.00057492 45. -0.00128235 46. -0.00055364 47. -0.00017183 48. 0.16535456 49. -0.47864639 50. 0.00272193 51. 0.00141341 52. -0.00067681 53. 0.00000100 54. 0.00254287 55. -0.00063918 56. 0.00017017 57. 0.00038684 58. 0.00025625 59. -0.00064362 60. -0.00044823 61. -0.00013439 62. 0.00055997 63. 0.00145261 64. -0.00158674 65. 0.00162785 66. -0.00124279 67. -0.00087895 68. 0.00065686 69. -0.00094488 70. -0.00002145 71. 0.00094428 72. 0.00076640 73. -0.00050355 74. -0.00023949 75. 0.00057350 76. -0.00006587 77. 0.00345235 78. -0.00156203 79. -0.00190198 80. -0.00078595 81. -0.00070963 82. 0.00003896 83. -0.00502646 84. 0.00161965 85. 0.00430355 86. -0.00027455 87. -0.01692690 88. 0.00768540 89. -0.01358522 90. 0.04964916 91. -0.02343076 92. 0.00099532 93. -0.01226081 94. 0.02323987 95. -0.00608334 96. -0.01151205 97. 0.00268048 98. 0.00355392 99. -0.00895446 100. 0.15823134 101. 0.04877414 102. -0.11355755 103. -0.01031999 104. 0.02216461 105. -0.00823029 106. -0.01708549 107. 0.01930196 108. 0.00989263 109. -0.00341718 110. 0.00333434 111. 0.00860728 112. -0.00497259 113. -0.00227616 114. 0.00007997 115. -0.00047935 116. -0.00130735 117. 0.00265014 118. 0.00174305 119. -0.00513242 120. -0.00224359 121. -0.00330060 122. 0.00620005 123. 0.00299526 124. -0.00060845 125. 0.01155769 126. -0.01627733 127. 0.00449734 128. -0.00297141 129. 0.00371396 130. -0.00001295 131. -0.00587537 132. 0.00267316 133. 0.00174620 134. -0.00215627 135. -0.00112202 136. -0.00055992 137. -0.00770394 138. 0.00188719 139. 0.00181971 140. 0.00544461 141. 0.00198420 142. 0.01165871 143. 0.05100907 144. -0.26369385 145. 0.01107899 146. 0.02782125 147. -0.00115923 148. 0.00295900 149. 0.01295129 150. -0.01919365 151. 0.00471493 152. -0.00124919 153. -0.01321678 154. 0.00549341 155. -0.00394250 156. 0.00761135 157. 0.00386067 158. 0.00108896 159. -0.00181841 160. -0.00630502 161. -0.00698800 162. 0.00238962 163. 0.00689136 164. 0.00488717 165. 0.00175417 166. 0.00320213 167. -0.00085128 168. 0.00076609 169. 0.00302459 170. -0.00722969 171. 0.10546252 172. -0.00005954 173. -0.00040733 174. 0.00028492 175. -0.00075179 176. -0.00118632 177. -0.00361494 178. 0.00017399 179. -0.00296834 180. -0.00183293 181. -0.00515171 182. -0.00495938 183. -0.00336749 184. -0.00312851 185. -0.00472040 186. -0.00355982 187. -0.01070613 188. -0.00998935 189. -0.00956542 190. -0.00801032 191. -0.01268516 192. -0.01154445 193. 0.00449822 194. 0.00286460 195. 0.00015128 196. 0.00357866 197. -0.00148234 198. -0.00076828 199. -0.03283291 200. 0.01046766 201. 0.01554391 202. 0.00866430 203. -0.03790916 204. -0.03971252 205. -0.03629017 206. -0.03619792 207. -0.03453393 208. -0.05028894 209. -0.02053516 210. -0.05019668 211. -0.00985046 212. 0.01031850 213. 0.05169663 214. 0.08197247 215. 0.10214142 216. -0.04012630 217. -0.05269344 218. 0.15594685 219. 0.06586245 220. -0.05957925 221. 0.14906104 222. 0.05897664 223. -0.00703401 224. -0.00318456 225. -0.00003064 226. -0.01108789 227. -0.00723844 228. 0.00402323 229. -0.02782357 230. -0.02412985 231. -0.02149309 232. -0.01966841 233. -0.02599889 234. -0.02230516 235. -0.05374008 236. -0.05125619 237. -0.05853542 238. -0.05600653 239. -0.05352265 240. -0.06080187 241. -0.00365771 242. -0.00623689 243. -0.00780765 244. -0.00041369 245. -0.00299287 246. -0.00456363 247. -0.00829445 248. -0.02298291 249. -0.02376194 250. -0.01595030 251. -0.03063877 252. -0.03141779 253. -0.03071917 254. -0.02422689 255. 0.20328642 256. 0.20977871 257. 0.21800580 258. 0.15022535 259. -0.01877427 260. 0.07365167 261. -0.01599980 262. -0.09597353 263. -0.26497315 264. -0.17254720 265. 0.23832990 266. 0.16630197 267. -0.06864434 268. 0.23117595 269. 0.15914801 270. -0.07579829 271. 0.03121666 272. 0.04007511 273. 0.04421360 274. 0.03258205 275. 0.04144050 276. 0.04557899 277. -0.01915250 278. -0.03137366 279. -0.02914814 280. -0.00886034 281. -0.02108150 282. -0.01885598 283. 0.02457741 284. -0.03270869 285. -0.02730795 286. 0.01315975 287. -0.04412635 288. -0.03872561 289. 0.01668528 290. 0.02522737 291. 0.01844903 292. 0.00657783 293. 0.00500538 294. 0.00340706 295. 0.00839479 296. 0.00682234 297. 0.01908218 298. 0.00522402 299. 0.01731844 300. 0.02586053 301. -0.01814829 302. 0.02455650 303. -0.04886145 304. -0.10370896 Lambda that maximizes along the TS mode: 0.00000091 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00017828 step = 0.00017828 In cycle 2: lambdaN = -0.00071895 step = 0.00054067 In cycle 3: lambdaN = -0.00157632 step = 0.00085737 In cycle 4: lambdaN = -0.00199222 step = 0.00041590 In cycle 5: lambdaN = -0.00202710 step = 0.00003488 In cycle 6: lambdaN = -0.00202728 step = 0.00000018 In cycle 7: lambdaN = -0.00202728 step = 0.00000000 Lambda that minimizes along all other modes: -0.00202728 Calculated stepsize too large ( 0.7449 > 0.1000). Scaled with 0.1342. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0057353933 Transforming coordinates: Iter 0: RMS(Cart)= 0.0162276315 RMS(Int)= 0.3603773486 done Storing new coordinates .... done The predicted energy change is .... 0.000328302 Previously predicted energy change .... 0.000501423 Actually observed energy change .... -0.000243644 Ratio of predicted to observed change .... 0.485906473 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002436445 0.0000050000 NO RMS gradient 0.0001865170 0.0001000000 NO MAX gradient 0.0011854686 0.0003000000 NO RMS step 0.0057353933 0.0020000000 NO MAX step 0.0402740983 0.0040000000 NO ........................................................ Max(Bonds) 0.0042 Max(Angles) 0.23 Max(Dihed) 2.31 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3313 0.000069 0.0000 1.3313 2. B(C 2,C 1) 1.5157 -0.000386 -0.0005 1.5151 3. B(C 3,C 2) 1.5394 0.000006 -0.0000 1.5394 4. B(C 4,C 2) 1.5362 -0.000138 -0.0005 1.5358 5. B(C 5,C 4) 1.5293 -0.000046 -0.0001 1.5292 6. B(C 6,C 5) 1.5417 -0.000010 0.0001 1.5418 7. B(C 7,C 6) 1.5593 0.000002 0.0000 1.5593 8. B(C 8,C 6) 1.5084 -0.000156 -0.0003 1.5081 9. B(C 9,C 8) 1.4959 -0.000207 -0.0003 1.4956 10. B(C 10,C 9) 1.5203 -0.000049 -0.0000 1.5203 11. B(C 11,C 10) 1.5169 0.000010 0.0000 1.5169 12. B(C 12,C 11) 1.5388 -0.000146 -0.0000 1.5388 13. B(C 13,C 12) 1.5396 -0.000032 -0.0001 1.5395 14. B(C 14,C 12) 1.5353 -0.000091 0.0001 1.5354 15. B(C 15,C 8) 1.4295 -0.000554 0.0004 1.4299 16. B(C 15,C 12) 1.5551 0.000010 0.0004 1.5556 17. B(C 16,C 15) 1.5314 0.000224 -0.0000 1.5314 18. B(C 17,C 16) 1.5256 -0.000122 0.0003 1.5258 19. B(C 18,C 17) 1.5211 -0.000022 -0.0000 1.5211 20. B(C 18,C 6) 1.5499 -0.000122 0.0001 1.5501 21. B(C 19,C 18) 1.5283 0.000026 0.0001 1.5284 22. B(C 19,C 2) 1.5410 0.000125 0.0001 1.5412 23. B(H 20,C 0) 1.0924 -0.000196 -0.0001 1.0924 24. B(H 21,C 0) 1.0910 -0.000003 -0.0000 1.0910 25. B(H 22,C 1) 1.0969 -0.000036 -0.0000 1.0969 26. B(H 23,C 3) 1.0999 0.000036 0.0000 1.0999 27. B(H 24,C 3) 1.1006 -0.000041 -0.0000 1.1006 28. B(H 25,C 3) 1.0989 0.000008 0.0000 1.0989 29. B(H 26,C 4) 1.1001 -0.000032 0.0001 1.1002 30. B(H 27,C 4) 1.1022 0.000022 0.0000 1.1022 31. B(H 28,C 5) 1.0995 -0.000003 0.0000 1.0995 32. B(H 29,C 5) 1.1033 -0.000003 -0.0000 1.1033 33. B(H 30,C 7) 1.0986 -0.000003 0.0000 1.0986 34. B(H 31,C 7) 1.0991 -0.000004 -0.0000 1.0990 35. B(H 32,C 7) 1.0975 0.000005 0.0000 1.0976 36. B(H 33,C 9) 1.1070 0.000038 0.0001 1.1071 37. B(H 34,C 9) 1.0986 0.000014 0.0000 1.0986 38. B(H 35,C 10) 1.1033 0.000014 -0.0000 1.1032 39. B(H 36,C 10) 1.0973 0.000002 0.0000 1.0973 40. B(H 37,C 11) 1.1033 0.000011 0.0000 1.1034 41. B(H 38,C 11) 1.0992 -0.000001 0.0000 1.0992 42. B(H 39,C 13) 1.0973 -0.000001 0.0000 1.0973 43. B(H 40,C 13) 1.1010 0.000010 -0.0000 1.1010 44. B(H 41,C 13) 1.0991 0.000003 0.0000 1.0991 45. B(H 42,C 14) 1.0993 0.000023 -0.0000 1.0993 46. B(H 43,C 14) 1.1009 0.000008 -0.0000 1.1009 47. B(H 44,C 14) 1.0988 0.000011 0.0000 1.0988 48. B(H 45,C 15) 1.2036 -0.000803 -0.0008 1.2028 49. B(H 45,C 8) 1.5108 -0.000809 0.0042 1.5150 0.48 50. B(H 46,C 16) 1.1009 -0.000029 -0.0001 1.1008 51. B(H 47,C 16) 1.0952 -0.000016 0.0000 1.0952 52. B(H 48,C 17) 1.1005 -0.000001 -0.0000 1.1005 53. B(H 49,C 17) 1.0986 -0.000004 -0.0000 1.0986 54. B(H 50,C 18) 1.1070 -0.000025 -0.0000 1.1069 55. B(H 51,C 19) 1.1033 0.000005 -0.0000 1.1033 56. B(H 52,C 19) 1.1022 -0.000012 -0.0000 1.1022 57. A(H 20,C 0,H 21) 116.67 -0.000044 -0.00 116.66 58. A(C 1,C 0,H 21) 120.79 -0.000080 -0.02 120.77 59. A(C 1,C 0,H 20) 122.54 0.000123 0.03 122.57 60. A(C 2,C 1,H 22) 114.57 -0.000618 -0.11 114.46 61. A(C 0,C 1,C 2) 126.72 0.000789 0.12 126.83 62. A(C 0,C 1,H 22) 118.68 -0.000168 -0.01 118.67 63. A(C 4,C 2,C 19) 108.55 -0.000167 0.01 108.56 64. A(C 3,C 2,C 4) 110.70 -0.000149 0.02 110.72 65. A(C 1,C 2,C 4) 111.52 0.000450 0.06 111.58 66. A(C 1,C 2,C 3) 107.48 -0.000261 -0.06 107.43 67. A(C 3,C 2,C 19) 110.82 0.000358 -0.02 110.80 68. A(C 1,C 2,C 19) 107.74 -0.000222 -0.02 107.73 69. A(H 24,C 3,H 25) 108.10 0.000016 -0.01 108.09 70. A(H 23,C 3,H 25) 107.67 0.000015 0.01 107.68 71. A(H 23,C 3,H 24) 107.60 -0.000018 -0.02 107.58 72. A(C 2,C 3,H 23) 110.48 0.000039 -0.00 110.48 73. A(C 2,C 3,H 25) 109.93 -0.000017 0.02 109.95 74. A(C 2,C 3,H 24) 112.89 -0.000034 -0.00 112.89 75. A(C 5,C 4,H 26) 108.18 -0.000077 0.04 108.22 76. A(C 2,C 4,H 27) 108.97 -0.000055 0.01 108.98 77. A(C 2,C 4,C 5) 113.59 0.000170 -0.02 113.57 78. A(C 2,C 4,H 26) 109.90 -0.000055 -0.01 109.89 79. A(C 5,C 4,H 27) 109.76 0.000023 -0.02 109.74 80. A(H 26,C 4,H 27) 106.17 -0.000018 0.01 106.18 81. A(C 6,C 5,H 28) 110.26 -0.000038 -0.01 110.25 82. A(C 4,C 5,C 6) 112.29 -0.000071 0.02 112.31 83. A(C 4,C 5,H 28) 108.40 0.000055 0.01 108.41 84. A(C 4,C 5,H 29) 109.78 0.000018 -0.01 109.77 85. A(C 6,C 5,H 29) 109.01 0.000012 -0.00 109.01 86. A(H 28,C 5,H 29) 106.97 0.000028 -0.00 106.96 87. A(C 5,C 6,C 18) 109.01 -0.000016 0.03 109.04 88. A(C 7,C 6,C 18) 112.11 -0.000010 -0.01 112.10 89. A(C 8,C 6,C 18) 111.08 0.000055 -0.03 111.05 90. A(C 7,C 6,C 8) 101.11 -0.000071 0.02 101.13 91. A(C 5,C 6,C 8) 113.57 0.000040 -0.02 113.55 92. A(C 5,C 6,C 7) 109.82 -0.000000 0.00 109.83 93. A(H 30,C 7,H 32) 107.82 0.000001 0.01 107.83 94. A(C 6,C 7,H 32) 109.27 -0.000033 -0.01 109.25 95. A(H 30,C 7,H 31) 108.36 -0.000001 0.00 108.36 96. A(C 6,C 7,H 31) 112.97 0.000003 -0.00 112.97 97. A(C 6,C 7,H 30) 110.58 0.000013 0.00 110.59 98. A(H 31,C 7,H 32) 107.67 0.000018 0.00 107.67 99. A(C 6,C 8,C 15) 121.22 0.000033 -0.02 121.20 100. A(C 15,C 8,H 45) 48.23 -0.000092 -0.12 48.11 101. A(C 9,C 8,H 45) 103.13 -0.000039 0.10 103.23 102. A(C 6,C 8,H 45) 115.30 0.000014 -0.04 115.26 103. A(C 6,C 8,C 9) 118.67 0.000003 0.01 118.68 104. A(C 9,C 8,C 15) 120.08 -0.000040 0.01 120.09 105. A(C 8,C 9,C 10) 114.55 0.000070 0.03 114.58 106. A(C 10,C 9,H 34) 111.85 0.000012 0.01 111.87 107. A(H 33,C 9,H 34) 105.12 -0.000000 -0.02 105.10 108. A(C 8,C 9,H 34) 108.63 -0.000040 0.02 108.65 109. A(C 10,C 9,H 33) 111.06 0.000001 -0.00 111.06 110. A(C 8,C 9,H 33) 104.99 -0.000052 -0.05 104.94 111. A(C 9,C 10,C 11) 109.34 -0.000058 0.01 109.35 112. A(C 11,C 10,H 36) 111.36 0.000024 -0.00 111.36 113. A(H 35,C 10,H 36) 106.26 -0.000024 0.00 106.26 114. A(C 9,C 10,H 36) 109.38 0.000039 -0.01 109.37 115. A(C 11,C 10,H 35) 110.81 0.000055 -0.00 110.80 116. A(C 9,C 10,H 35) 109.64 -0.000034 -0.00 109.64 117. A(C 10,C 11,C 12) 112.74 -0.000090 -0.00 112.74 118. A(H 37,C 11,H 38) 106.53 0.000012 -0.00 106.53 119. A(C 12,C 11,H 38) 108.40 0.000014 -0.00 108.39 120. A(C 10,C 11,H 38) 111.33 0.000020 -0.01 111.32 121. A(C 12,C 11,H 37) 109.07 -0.000015 0.00 109.08 122. A(C 10,C 11,H 37) 108.57 0.000063 0.01 108.58 123. A(C 11,C 12,C 14) 110.62 0.000022 -0.02 110.60 124. A(C 11,C 12,C 13) 107.28 -0.000004 0.01 107.29 125. A(C 14,C 12,C 15) 109.42 0.000017 -0.01 109.42 126. A(C 13,C 12,C 15) 108.97 0.000010 0.05 109.02 127. A(C 11,C 12,C 15) 111.26 -0.000028 -0.01 111.25 128. A(C 13,C 12,C 14) 109.22 -0.000017 -0.02 109.20 129. A(H 39,C 13,H 41) 107.17 -0.000025 0.00 107.17 130. A(H 40,C 13,H 41) 107.61 0.000000 0.00 107.61 131. A(C 12,C 13,H 41) 108.20 0.000048 0.00 108.21 132. A(H 39,C 13,H 40) 108.99 0.000012 0.00 108.99 133. A(C 12,C 13,H 40) 111.78 -0.000039 0.00 111.78 134. A(C 12,C 13,H 39) 112.85 0.000004 -0.01 112.83 135. A(H 43,C 14,H 44) 107.77 0.000003 -0.00 107.76 136. A(H 42,C 14,H 44) 107.44 -0.000003 -0.01 107.44 137. A(C 12,C 14,H 44) 109.50 0.000055 -0.00 109.50 138. A(H 42,C 14,H 43) 108.32 0.000023 -0.00 108.31 139. A(C 12,C 14,H 43) 111.91 -0.000027 0.01 111.92 140. A(C 12,C 14,H 42) 111.73 -0.000048 0.00 111.73 141. A(C 16,C 15,H 45) 105.35 0.000031 0.02 105.37 142. A(C 12,C 15,C 16) 115.87 -0.000171 -0.02 115.86 143. A(C 12,C 15,H 45) 107.48 0.000115 -0.11 107.38 144. A(C 8,C 15,H 45) 69.42 -0.000033 0.23 69.65 0.26 145. A(C 8,C 15,C 16) 121.03 0.000058 -0.00 121.03 146. A(C 8,C 15,C 12) 121.64 0.000099 -0.01 121.62 147. A(H 46,C 16,H 47) 105.55 0.000053 -0.01 105.54 148. A(C 15,C 16,C 17) 115.56 -0.000077 0.07 115.63 149. A(C 17,C 16,H 47) 110.21 -0.000070 -0.05 110.16 150. A(C 15,C 16,H 47) 108.04 0.000073 -0.03 108.00 151. A(C 17,C 16,H 46) 109.85 -0.000059 0.04 109.89 152. A(C 15,C 16,H 46) 107.12 0.000096 -0.02 107.10 153. A(C 16,C 17,C 18) 111.32 -0.000101 0.09 111.40 154. A(C 18,C 17,H 49) 110.00 0.000010 -0.02 109.98 155. A(C 16,C 17,H 49) 109.18 0.000033 0.00 109.18 156. A(C 18,C 17,H 48) 109.47 0.000045 -0.05 109.42 157. A(H 48,C 17,H 49) 106.07 -0.000007 -0.02 106.06 158. A(C 16,C 17,H 48) 110.67 0.000025 -0.02 110.65 159. A(C 6,C 18,C 17) 110.79 0.000004 0.00 110.79 160. A(C 19,C 18,H 50) 107.55 0.000026 0.02 107.57 161. A(C 17,C 18,H 50) 108.01 -0.000005 0.04 108.04 162. A(C 6,C 18,H 50) 106.12 -0.000043 0.01 106.12 163. A(C 17,C 18,C 19) 111.98 -0.000034 -0.05 111.93 164. A(C 6,C 18,C 19) 112.08 0.000050 -0.00 112.07 165. A(H 51,C 19,H 52) 105.79 -0.000001 0.01 105.80 166. A(C 18,C 19,H 52) 108.22 -0.000045 -0.00 108.22 167. A(C 2,C 19,H 52) 109.27 -0.000016 0.02 109.29 168. A(C 18,C 19,H 51) 109.55 0.000038 -0.00 109.55 169. A(C 2,C 19,H 51) 109.14 -0.000004 -0.01 109.13 170. A(C 2,C 19,C 18) 114.50 0.000027 -0.01 114.49 171. A(C 8,H 45,C 15) 62.35 0.000126 -0.11 62.24 172. D(H 22,C 1,C 0,H 20) 180.00 -0.000094 0.02 180.02 173. D(C 2,C 1,C 0,H 21) 177.65 0.000007 0.07 177.72 174. D(H 22,C 1,C 0,H 21) 0.11 -0.000067 0.00 0.11 175. D(C 2,C 1,C 0,H 20) -2.46 -0.000020 0.09 -2.37 176. D(C 3,C 2,C 1,C 0) -95.15 0.001107 -2.31 -97.46 177. D(C 4,C 2,C 1,H 22) -156.02 0.001106 -2.31 -158.33 178. D(C 19,C 2,C 1,C 0) 145.37 0.000946 -2.31 143.06 179. D(C 4,C 2,C 1,C 0) 26.35 0.001027 -2.31 24.04 180. D(C 3,C 2,C 1,H 22) 82.48 0.001185 -2.31 80.17 181. D(H 24,C 3,C 2,C 19) -58.83 -0.000062 0.01 -58.83 182. D(H 24,C 3,C 2,C 4) 61.66 -0.000133 0.02 61.68 183. D(H 23,C 3,C 2,C 4) -177.80 -0.000151 -0.00 -177.81 184. D(H 23,C 3,C 2,C 1) -55.79 0.000144 0.05 -55.74 185. D(H 24,C 3,C 2,C 1) -176.32 0.000162 0.07 -176.25 186. D(H 23,C 3,C 2,C 19) 61.70 -0.000080 -0.02 61.68 187. D(H 26,C 4,C 2,C 19) 174.15 0.000032 0.09 174.23 188. D(C 5,C 4,C 2,C 1) 171.35 -0.000056 0.08 171.43 189. D(H 26,C 4,C 2,C 3) 52.31 -0.000210 0.09 52.40 190. D(H 26,C 4,C 2,C 1) -67.31 -0.000078 0.11 -67.20 191. D(C 5,C 4,C 2,C 19) 52.81 0.000055 0.06 52.87 192. D(C 5,C 4,C 2,C 3) -69.03 -0.000187 0.07 -68.97 193. D(H 28,C 5,C 4,H 27) -56.57 0.000016 -0.03 -56.60 194. D(H 28,C 5,C 4,H 26) 58.86 -0.000036 -0.00 58.86 195. D(C 6,C 5,C 4,H 27) 65.48 -0.000039 -0.02 65.46 196. D(H 28,C 5,C 4,C 2) -178.83 -0.000049 -0.01 -178.84 197. D(C 6,C 5,C 4,H 26) -179.08 -0.000092 0.00 -179.08 198. D(C 6,C 5,C 4,C 2) -56.78 -0.000104 -0.00 -56.78 199. D(C 8,C 6,C 5,C 4) 179.36 0.000042 -0.08 179.28 200. D(C 7,C 6,C 5,H 29) 169.86 -0.000008 -0.06 169.80 201. D(C 7,C 6,C 5,C 4) -68.26 -0.000023 -0.06 -68.33 202. D(C 7,C 6,C 5,H 28) 52.72 -0.000027 -0.05 52.68 203. D(C 8,C 6,C 5,H 29) 57.49 0.000057 -0.08 57.41 204. D(C 8,C 6,C 5,H 28) -59.65 0.000038 -0.06 -59.72 205. D(H 31,C 7,C 6,C 8) -44.85 0.000073 -0.15 -45.00 206. D(H 31,C 7,C 6,C 5) -165.11 0.000065 -0.14 -165.25 207. D(H 30,C 7,C 6,C 18) -164.82 0.000103 -0.17 -164.99 208. D(H 30,C 7,C 6,C 8) 76.79 0.000084 -0.14 76.65 209. D(H 31,C 7,C 6,C 18) 73.54 0.000092 -0.17 73.37 210. D(H 30,C 7,C 6,C 5) -43.47 0.000076 -0.14 -43.61 211. D(C 15,C 8,C 6,C 7) 94.10 0.000113 -0.16 93.94 212. D(C 15,C 8,C 6,C 5) -148.34 0.000088 -0.15 -148.49 213. D(C 9,C 8,C 6,C 18) 152.87 0.000001 -0.20 152.67 214. D(C 9,C 8,C 6,C 7) -87.99 -0.000026 -0.22 -88.21 215. D(C 9,C 8,C 6,C 5) 29.57 -0.000051 -0.20 29.36 216. D(C 15,C 8,C 6,C 18) -25.04 0.000140 -0.15 -25.19 217. D(H 33,C 9,C 8,H 45) -163.54 0.000005 0.05 -163.49 218. D(H 33,C 9,C 8,C 15) -114.48 -0.000117 -0.04 -114.53 219. D(H 33,C 9,C 8,C 6) 67.58 0.000018 0.01 67.59 220. D(C 10,C 9,C 8,H 45) -41.44 0.000011 0.03 -41.42 221. D(C 10,C 9,C 8,C 15) 7.61 -0.000111 -0.06 7.55 222. D(C 10,C 9,C 8,C 6) -170.32 0.000025 -0.01 -170.33 223. D(H 35,C 10,C 9,H 33) -166.78 0.000007 0.03 -166.75 224. D(H 35,C 10,C 9,C 8) 74.49 0.000026 0.08 74.57 225. D(C 11,C 10,C 9,H 34) -171.35 0.000005 0.02 -171.34 226. D(C 11,C 10,C 9,H 33) 71.55 -0.000003 0.03 71.58 227. D(C 11,C 10,C 9,C 8) -47.18 0.000016 0.08 -47.10 228. D(H 35,C 10,C 9,H 34) -49.69 0.000015 0.02 -49.67 229. D(H 37,C 11,C 10,H 35) -177.79 0.000044 -0.00 -177.79 230. D(H 37,C 11,C 10,C 9) -56.82 -0.000002 -0.00 -56.82 231. D(H 37,C 11,C 10,H 36) 64.16 0.000024 -0.00 64.16 232. D(C 12,C 11,C 10,H 36) -174.87 -0.000009 0.01 -174.86 233. D(C 12,C 11,C 10,H 35) -56.82 0.000011 0.01 -56.81 234. D(C 12,C 11,C 10,C 9) 64.15 -0.000035 0.01 64.16 235. D(C 14,C 12,C 11,H 38) -40.92 0.000051 -0.12 -41.04 236. D(C 14,C 12,C 11,H 37) -156.53 0.000036 -0.12 -156.65 237. D(C 14,C 12,C 11,C 10) 82.79 0.000025 -0.13 82.66 238. D(C 13,C 12,C 11,H 38) 78.12 0.000040 -0.15 77.97 239. D(C 13,C 12,C 11,H 37) -37.48 0.000026 -0.15 -37.64 240. D(C 13,C 12,C 11,C 10) -158.17 0.000015 -0.16 -158.33 241. D(H 40,C 13,C 12,C 15) -48.27 0.000022 -0.06 -48.33 242. D(H 40,C 13,C 12,C 14) -167.76 0.000005 -0.07 -167.83 243. D(H 40,C 13,C 12,C 11) 72.30 -0.000009 -0.04 72.26 244. D(H 39,C 13,C 12,C 15) 75.00 0.000011 -0.06 74.94 245. D(H 39,C 13,C 12,C 14) -44.49 -0.000005 -0.08 -44.56 246. D(H 39,C 13,C 12,C 11) -164.43 -0.000020 -0.05 -164.47 247. D(H 43,C 14,C 12,C 15) 66.93 0.000010 -0.05 66.88 248. D(H 43,C 14,C 12,C 13) -173.86 0.000022 -0.00 -173.86 249. D(H 43,C 14,C 12,C 11) -55.99 0.000020 -0.02 -56.01 250. D(H 42,C 14,C 12,C 15) -54.73 0.000034 -0.06 -54.79 251. D(H 42,C 14,C 12,C 13) 64.48 0.000046 -0.01 64.47 252. D(H 42,C 14,C 12,C 11) -177.66 0.000044 -0.02 -177.68 253. D(C 16,C 15,C 12,C 14) 69.43 -0.000060 0.32 69.75 254. D(C 16,C 15,C 12,C 13) -49.93 -0.000055 0.31 -49.62 255. D(C 8,C 15,C 12,C 14) -124.22 -0.000118 0.17 -124.05 256. D(C 8,C 15,C 12,C 13) 116.42 -0.000114 0.16 116.58 257. D(C 8,C 15,C 12,C 11) -1.67 -0.000098 0.13 -1.54 258. D(C 16,C 15,C 8,H 45) -95.98 -0.000000 -0.15 -96.13 259. D(C 16,C 15,C 8,C 9) -176.47 0.000087 -0.21 -176.68 260. D(C 16,C 15,C 8,C 6) 1.41 -0.000052 -0.26 1.15 261. D(C 16,C 15,C 12,C 11) -168.02 -0.000040 0.28 -167.74 262. D(C 12,C 15,C 8,H 45) 98.37 0.000091 0.01 98.38 263. D(C 12,C 15,C 8,C 9) 17.88 0.000179 -0.05 17.83 0.26 264. D(C 12,C 15,C 8,C 6) -164.24 0.000039 -0.10 -164.34 265. D(H 46,C 16,C 15,H 45) 41.06 -0.000170 0.45 41.52 266. D(H 46,C 16,C 15,C 12) -77.58 -0.000237 0.58 -77.00 267. D(H 46,C 16,C 15,C 8) 115.98 -0.000185 0.74 116.71 268. D(C 17,C 16,C 15,H 45) -81.70 -0.000116 0.37 -81.33 269. D(C 17,C 16,C 15,C 12) 159.65 -0.000183 0.50 160.16 270. D(C 17,C 16,C 15,C 8) -6.79 -0.000131 0.65 -6.13 271. D(H 48,C 17,C 16,H 47) 37.05 0.000132 -0.62 36.43 272. D(H 48,C 17,C 16,H 46) 152.93 0.000122 -0.64 152.29 273. D(H 48,C 17,C 16,C 15) -85.76 0.000148 -0.59 -86.35 274. D(C 18,C 17,C 16,H 47) 159.02 0.000137 -0.63 158.39 275. D(C 18,C 17,C 16,H 46) -85.09 0.000127 -0.65 -85.74 276. D(C 18,C 17,C 16,C 15) 36.21 0.000154 -0.60 35.62 277. D(C 19,C 18,C 17,H 49) 52.09 -0.000079 0.21 52.29 278. D(C 19,C 18,C 17,H 48) -64.09 -0.000102 0.26 -63.83 279. D(C 19,C 18,C 17,C 16) 173.24 -0.000097 0.26 173.50 280. D(C 6,C 18,C 17,H 49) 178.02 -0.000036 0.16 178.18 281. D(C 6,C 18,C 17,H 48) 61.84 -0.000059 0.22 62.06 282. D(C 6,C 18,C 17,C 16) -60.83 -0.000054 0.21 -60.62 283. D(C 19,C 18,C 6,C 8) -179.57 -0.000064 0.10 -179.46 284. D(C 19,C 18,C 6,C 7) 68.13 -0.000003 0.10 68.23 285. D(C 19,C 18,C 6,C 5) -53.69 0.000015 0.08 -53.60 286. D(C 17,C 18,C 6,C 8) 54.55 -0.000059 0.17 54.73 287. D(C 17,C 18,C 6,C 7) -57.75 0.000001 0.17 -57.58 288. D(C 17,C 18,C 6,C 5) -179.57 0.000019 0.15 -179.41 289. D(C 2,C 19,C 18,H 50) -61.58 0.000008 -0.06 -61.64 290. D(C 2,C 19,C 18,C 17) 179.91 0.000017 -0.08 179.83 291. D(C 2,C 19,C 18,C 6) 54.68 0.000000 -0.04 54.64 292. D(H 51,C 19,C 2,C 4) 71.01 0.000132 -0.07 70.94 293. D(H 51,C 19,C 2,C 3) -167.23 0.000064 -0.05 -167.28 294. D(H 51,C 19,C 2,C 1) -49.90 -0.000183 -0.14 -50.04 295. D(C 18,C 19,C 2,C 4) -52.19 0.000067 -0.05 -52.24 296. D(C 18,C 19,C 2,C 3) 69.58 -0.000001 -0.03 69.55 297. D(H 51,C 19,C 18,C 6) -68.29 -0.000043 -0.02 -68.31 298. D(C 18,C 19,C 2,C 1) -173.10 -0.000248 -0.12 -173.21 299. D(H 51,C 19,C 18,H 50) 175.44 -0.000035 -0.03 175.41 300. D(H 51,C 19,C 18,C 17) 56.93 -0.000026 -0.06 56.87 301. D(C 8,H 45,C 15,C 16) 117.90 0.000050 0.02 117.92 302. D(C 8,H 45,C 15,C 12) -117.98 -0.000072 -0.05 -118.03 303. D(C 15,H 45,C 8,C 9) 118.79 0.000001 -0.05 118.74 304. D(C 15,H 45,C 8,C 6) -110.28 -0.000017 0.01 -110.26 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 0.753 %) Internal coordinates : 0.000 s ( 0.016 %) B/P matrices and projection : 0.012 s ( 3.890 %) Hessian update/contruction : 0.273 s (91.612 %) Making the step : 0.007 s ( 2.452 %) Converting the step to Cartesian: 0.001 s ( 0.265 %) Storing new data : 0.000 s ( 0.018 %) Checking convergence : 0.000 s ( 0.016 %) Final printing : 0.003 s ( 0.978 %) Total time : 0.298 s Time for energy+gradient : 70.934 s Time for complete geometry iter : 1091.070 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 37 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.522939 -0.105631 -1.535621 C 4.530124 -0.949646 -1.263113 C 3.312834 -0.673140 -0.404400 C 3.600901 -1.236742 0.998806 C 3.001346 0.829011 -0.332970 C 1.668488 1.145439 0.346580 C 0.480893 0.438645 -0.336881 C 0.247666 1.046860 -1.753635 C -0.846723 0.717750 0.321909 C -1.039391 2.024820 1.022899 C -2.314260 2.119295 1.845792 C -3.483270 1.614713 1.021237 C -3.361290 0.122179 0.667314 C -4.246620 -0.129123 -0.566769 C -3.855458 -0.750857 1.829625 C -1.892502 -0.257485 0.323436 C -1.691520 -1.631465 -0.322194 C -0.378971 -1.820374 -1.076982 C 0.764271 -1.084197 -0.395317 C 2.111533 -1.393132 -1.047546 H 5.532964 0.926013 -1.176587 H 6.374765 -0.422214 -2.139297 H 4.585934 -1.972197 -1.656174 H 3.861669 -2.303631 0.938981 H 2.743604 -1.141886 1.682452 H 4.454512 -0.709235 1.446677 H 3.799545 1.351086 0.215427 H 3.006907 1.245219 -1.353552 H 1.521867 2.235024 0.332972 H 1.707727 0.839155 1.405810 H 0.315031 2.142854 -1.719352 H -0.726382 0.773155 -2.182835 H 1.026541 0.683422 -2.436191 H -1.028267 2.784757 0.217953 H -0.146056 2.234631 1.626858 H -2.203216 1.528386 2.770788 H -2.467324 3.158880 2.161760 H -3.536101 2.203134 0.089372 H -4.437617 1.770382 1.543873 H -4.446011 -1.194474 -0.737960 H -3.808523 0.304552 -1.479056 H -5.216616 0.359709 -0.398826 H -3.738391 -1.822074 1.612426 H -3.322523 -0.527624 2.766702 H -4.924925 -0.564280 1.999556 H -1.280499 -0.298786 1.358125 H -1.773592 -2.381149 0.479728 H -2.540406 -1.820052 -0.988070 H -0.473922 -1.467695 -2.115094 H -0.150028 -2.893013 -1.140219 H 0.815098 -1.427978 0.655656 H 2.069385 -1.138568 -2.120231 H 2.273864 -2.482419 -1.003843 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.436842 -0.199614 -2.901903 1 C 6.0000 0 12.011 8.560693 -1.794570 -2.386938 2 C 6.0000 0 12.011 6.260348 -1.272051 -0.764205 3 C 6.0000 0 12.011 6.804716 -2.337104 1.887469 4 C 6.0000 0 12.011 5.671721 1.566605 -0.629222 5 C 6.0000 0 12.011 3.152985 2.164566 0.654942 6 C 6.0000 0 12.011 0.908757 0.828919 -0.636614 7 C 6.0000 0 12.011 0.468020 1.978279 -3.313890 8 C 6.0000 0 12.011 -1.600075 1.356351 0.608320 9 C 6.0000 0 12.011 -1.964164 3.826355 1.932999 10 C 6.0000 0 12.011 -4.373318 4.004887 3.488041 11 C 6.0000 0 12.011 -6.582427 3.051366 1.929858 12 C 6.0000 0 12.011 -6.351918 0.230885 1.261041 13 C 6.0000 0 12.011 -8.024948 -0.244008 -1.071039 14 C 6.0000 0 12.011 -7.285760 -1.418914 3.457491 15 C 6.0000 0 12.011 -3.576311 -0.486577 0.611206 16 C 6.0000 0 12.011 -3.196509 -3.083022 -0.608858 17 C 6.0000 0 12.011 -0.716151 -3.440008 -2.035201 18 C 6.0000 0 12.011 1.444263 -2.048836 -0.747042 19 C 6.0000 0 12.011 3.990219 -2.632638 -1.979575 20 H 1.0000 0 1.008 10.455786 1.749911 -2.223427 21 H 1.0000 0 1.008 12.046559 -0.797869 -4.042685 22 H 1.0000 0 1.008 8.666160 -3.726913 -3.129715 23 H 1.0000 0 1.008 7.297496 -4.353232 1.774417 24 H 1.0000 0 1.008 5.184661 -2.157852 3.179374 25 H 1.0000 0 1.008 8.417808 -1.340260 2.733823 26 H 1.0000 0 1.008 7.180100 2.553183 0.407099 27 H 1.0000 0 1.008 5.682230 2.353122 -2.557843 28 H 1.0000 0 1.008 2.875911 4.223583 0.629226 29 H 1.0000 0 1.008 3.227136 1.585773 2.656597 30 H 1.0000 0 1.008 0.595321 4.049407 -3.249104 31 H 1.0000 0 1.008 -1.372663 1.461051 -4.124961 32 H 1.0000 0 1.008 1.939882 1.291481 -4.603733 33 H 1.0000 0 1.008 -1.943144 5.262428 0.411871 34 H 1.0000 0 1.008 -0.276005 4.222840 3.074316 35 H 1.0000 0 1.008 -4.163476 2.888231 5.236030 36 H 1.0000 0 1.008 -4.662568 5.969419 4.085135 37 H 1.0000 0 1.008 -6.682262 4.163320 0.168889 38 H 1.0000 0 1.008 -8.385882 3.345536 2.917496 39 H 1.0000 0 1.008 -8.401743 -2.257229 -1.394542 40 H 1.0000 0 1.008 -7.197065 0.575520 -2.795011 41 H 1.0000 0 1.008 -9.857975 0.679751 -0.753671 42 H 1.0000 0 1.008 -7.064536 -3.443222 3.047044 43 H 1.0000 0 1.008 -6.278659 -0.997066 5.228308 44 H 1.0000 0 1.008 -9.306759 -1.066334 3.778612 45 H 1.0000 0 1.008 -2.419793 -0.564624 2.566484 46 H 1.0000 0 1.008 -3.351603 -4.499719 0.906555 47 H 1.0000 0 1.008 -4.800672 -3.439400 -1.867182 48 H 1.0000 0 1.008 -0.895582 -2.773542 -3.996948 49 H 1.0000 0 1.008 -0.283511 -5.467002 -2.154701 50 H 1.0000 0 1.008 1.540311 -2.698487 1.239011 51 H 1.0000 0 1.008 3.910571 -2.151581 -4.006655 52 H 1.0000 0 1.008 4.296979 -4.691093 -1.896989 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331278876642 0.00000000 0.00000000 C 2 1 0 1.515136881327 126.83205279 0.00000000 C 3 2 1 1.539355535047 107.42545301 262.50331276 C 3 2 1 1.535769283051 111.58073097 24.02188961 C 5 3 2 1.529190967294 113.56852555 171.43349109 C 6 5 3 1.541771387948 112.30443625 303.21616336 C 7 6 5 1.559330674657 109.82592291 291.67111495 C 7 6 5 1.508134609634 113.55297579 179.27524683 C 9 7 6 1.495639785999 118.67682617 29.36332913 C 10 9 7 1.520318996512 114.58315189 189.66718853 C 11 10 9 1.516930684374 109.35017649 312.89782985 C 12 11 10 1.538765236911 112.74141752 64.15559606 C 13 12 11 1.539455377663 107.28518216 201.66990558 C 13 12 11 1.535369807109 110.60356948 82.65574419 C 9 7 6 1.429944119693 121.20173983 211.50575708 C 16 9 7 1.531356567578 121.02984503 1.15182508 C 17 16 9 1.525836141365 115.62878494 353.86670993 C 18 17 16 1.521060181719 111.40372565 35.61706285 C 19 18 17 1.528383582662 111.92937648 173.49589171 H 1 2 3 1.092380665968 122.56826919 357.61516178 H 1 2 3 1.090988678980 120.76853809 177.70894425 H 2 1 3 1.096915345220 118.66675272 182.41543787 H 4 3 2 1.099923275968 110.48235130 304.25567917 H 4 3 2 1.100602985130 112.88587199 183.74738270 H 4 3 2 1.098865074923 109.94615047 62.96491948 H 5 3 2 1.100193031842 109.88767672 292.80330552 H 5 3 2 1.102201128516 108.98126687 48.76946189 H 6 5 3 1.099489837784 108.40869947 181.15742754 H 6 5 3 1.103321279102 109.76641044 64.65004304 H 8 7 6 1.098596676175 110.58521850 316.39144477 H 8 7 6 1.099043340258 112.96912355 194.74848559 H 8 7 6 1.097550352938 109.25219940 74.92563781 H 10 9 7 1.107053266033 104.94083040 67.59129921 H 10 9 7 1.098560688033 108.65239115 315.59153769 H 11 10 9 1.103232514065 109.64130324 74.56648375 H 11 10 9 1.097270240629 109.37266160 190.71520301 H 12 11 10 1.103359376569 108.57753409 303.17647284 H 12 11 10 1.099162982371 111.31784906 186.21949162 H 14 13 12 1.097285893054 112.83370197 195.52515765 H 14 13 12 1.101031471995 111.78290688 72.25810786 H 14 13 12 1.099115301465 108.20650245 313.93392932 H 15 13 12 1.099266450122 111.73130629 182.31982104 H 15 13 12 1.100892473395 111.91724507 303.98760909 H 15 13 12 1.098838748015 109.49802877 63.41550942 H 16 9 7 1.202843904712 69.64913163 97.28337224 H 17 16 9 1.100836279706 107.10442127 116.71232833 H 17 16 9 1.095246079749 108.00452104 229.95806950 H 18 17 16 1.100487811139 110.65477491 273.65114288 H 18 17 16 1.098621281340 109.18462670 157.28425403 H 19 18 17 1.106938893932 108.04068822 55.23922433 H 20 19 18 1.103282141507 109.54796025 56.87401311 H 20 19 18 1.102183204617 108.22040500 301.97706060 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515752484727 0.00000000 0.00000000 C 2 1 0 2.863193761112 126.83205279 0.00000000 C 3 2 1 2.908960383975 107.42545301 262.50331276 C 3 2 1 2.902183349854 111.58073097 24.02188961 C 5 3 2 2.889752134652 113.56852555 171.43349109 C 6 5 3 2.913525684338 112.30443625 303.21616336 C 7 6 5 2.946707927324 109.82592291 291.67111495 C 7 6 5 2.849961385296 113.55297579 179.27524683 C 9 7 6 2.826349590534 118.67682617 29.36332913 C 10 9 7 2.872986539606 114.58315189 189.66718853 C 11 10 9 2.866583557609 109.35017649 312.89782985 C 12 11 10 2.907844882160 112.74141752 64.15559606 C 13 12 11 2.909149059176 107.28518216 201.66990558 C 13 12 11 2.901428449727 110.60356948 82.65574419 C 9 7 6 2.702202773030 121.20173983 211.50575708 C 16 9 7 2.893844526104 121.02984503 1.15182508 C 17 16 9 2.883412432418 115.62878494 353.86670993 C 18 17 16 2.874387176662 111.40372565 35.61706285 C 19 18 17 2.888226398812 111.92937648 173.49589171 H 1 2 3 2.064300292670 122.56826919 357.61516178 H 1 2 3 2.061669818481 120.76853809 177.70894425 H 2 1 3 2.072869594562 118.66675272 182.41543787 H 4 3 2 2.078553759904 110.48235130 304.25567917 H 4 3 2 2.079838224072 112.88587199 183.74738270 H 4 3 2 2.076554049736 109.94615047 62.96491948 H 5 3 2 2.079063524631 109.88767672 292.80330552 H 5 3 2 2.082858277394 108.98126687 48.76946189 H 6 5 3 2.077734680442 108.40869947 181.15742754 H 6 5 3 2.084975055230 109.76641044 64.65004304 H 8 7 6 2.076046849607 110.58521850 316.39144477 H 8 7 6 2.076890922397 112.96912355 194.74848559 H 8 7 6 2.074069585241 109.25219940 74.92563781 H 10 9 7 2.092027488466 104.94083040 67.59129921 H 10 9 7 2.075978841874 108.65239115 315.59153769 H 11 10 9 2.084807313621 109.64130324 74.56648375 H 11 10 9 2.073540249690 109.37266160 190.71520301 H 12 11 10 2.085047049010 108.57753409 303.17647284 H 12 11 10 2.077117013226 111.31784906 186.21949162 H 14 13 12 2.073569828487 112.83370197 195.52515765 H 14 13 12 2.080647946899 111.78290688 72.25810786 H 14 13 12 2.077026909371 108.20650245 313.93392932 H 15 13 12 2.077312538938 111.73130629 182.31982104 H 15 13 12 2.080385277611 111.91724507 303.98760909 H 15 13 12 2.076504299089 109.49802877 63.41550942 H 16 9 7 2.273045561763 69.64913163 97.28337224 H 17 16 9 2.080279086930 107.10442127 116.71232833 H 17 16 9 2.069715139977 108.00452104 229.95806950 H 18 17 16 2.079620576771 110.65477491 273.65114288 H 18 17 16 2.076093346631 109.18462670 157.28425403 H 19 18 17 2.091811356517 108.04068822 55.23922433 H 20 19 18 2.084901095895 109.54796025 56.87401311 H 20 19 18 2.082824406134 108.22040500 301.97706060 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19148 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43523 la=0 lb=0: 6652 shell pairs la=1 lb=0: 7313 shell pairs la=1 lb=1: 2044 shell pairs la=2 lb=0: 1946 shell pairs la=2 lb=1: 1049 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.467116051420 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.537e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.033 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554549 Total number of batches ... 8689 Average number of points per batch ... 63 Average number of grid points per atom ... 10463 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57820 Total number of batches ... 486 Average number of points per batch ... 118 Average number of grid points per atom ... 1091 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124940 Total number of batches ... 1004 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243056 Total number of batches ... 1926 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7724775657188729 0.00e+00 3.81e-05 2.38e-03 1.12e-02 0.700 5.5 2 -780.7726634593391282 -1.86e-04 3.58e-05 2.30e-03 9.25e-03 0.700 1.9 ***Turning on AO-DIIS*** 3 -780.7728221943048084 -1.59e-04 3.34e-05 2.21e-03 7.39e-03 0.700 1.9 4 -780.7729494047334811 -1.27e-04 9.10e-05 6.03e-03 5.58e-03 0.000 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7733198317428105 -3.70e-04 9.67e-06 4.98e-04 6.48e-04 2.1 *** Restarting incremental Fock matrix formation *** 6 -780.7733238428718323 -4.01e-06 5.78e-06 2.82e-04 1.51e-04 5.5 7 -780.7733246961042823 -8.53e-07 2.89e-06 1.27e-04 4.72e-05 2.7 8 -780.7733248163804092 -1.20e-07 6.79e-07 3.08e-05 5.38e-06 2.5 9 -780.7733248022650514 1.41e-08 3.33e-07 1.35e-05 6.94e-06 2.1 10 -780.7733248127628940 -1.05e-08 7.59e-08 4.45e-06 9.91e-07 1.9 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.691 sec) Old exchange energy : -62.123945345 Eh New exchange energy : -62.123962600 Eh Exchange energy change after final integration : -0.000017255 Eh Total energy after final integration : -780.773342067 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77334206731177 Eh -21245.92276 eV Components: Nuclear Repulsion : 1735.46711605141991 Eh 47224.46107 eV Electronic Energy : -2516.24044086418280 Eh -68470.38336 eV One Electron Energy: -4479.96658453184409 Eh -121906.08835 eV Two Electron Energy: 1963.72614366766129 Eh 53435.70499 eV Virial components: Potential Energy : -1551.96960394807866 Eh -42231.23992 eV Kinetic Energy : 771.19626188076688 Eh 20985.31716 eV Virial Ratio : 2.01241847329912 DFT components: N(Alpha) : 75.999992026130 electrons N(Beta) : 75.999992026130 electrons N(Total) : 151.999984052259 electrons E(XC) : -58.013459418742 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.0498e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.4469e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.5861e-08 Tolerance : 5.0000e-09 Last DIIS Error ... 6.4805e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.9149e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.2496e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 37 sec Finished LeanSCF after 40.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 105.3 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1620, 0.0020, -0.0500) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.773342067312 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.1 sec) XC gradient ... done ( 5.2 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000814081 -0.000543738 0.001116039 2 C : -0.000521075 0.000675190 -0.000224757 3 C : 0.000517942 -0.000529180 0.000417643 4 C : 0.000613259 0.000769623 0.000197430 5 C : -0.000666926 -0.000314435 -0.000488403 6 C : 0.000032672 0.000056133 0.000028191 7 C : 0.000010314 -0.000122766 0.000228284 8 C : -0.000119937 -0.000049874 -0.000020696 9 C : -0.000579098 -0.000482150 -0.000157207 10 C : -0.000056653 -0.000296412 0.000176251 11 C : -0.000007642 0.000032147 -0.000068890 12 C : 0.000014156 -0.000058146 -0.000023358 13 C : -0.000044742 0.000008995 -0.000198149 14 C : 0.000018307 0.000094831 0.000018342 15 C : -0.000106586 0.000000020 -0.000144210 16 C : 0.000943610 0.000608303 0.001038094 17 C : -0.000277754 -0.000339629 0.000307776 18 C : -0.000250187 -0.000053138 -0.000317605 19 C : 0.000015426 0.000028445 0.000087637 20 C : 0.000050514 -0.000250739 -0.000063202 21 H : 0.000032332 -0.000147320 -0.000148483 22 H : 0.000003425 -0.000025328 0.000027585 23 H : -0.000781110 0.000378326 -0.000872614 24 H : -0.000038778 -0.000045580 0.000023722 25 H : 0.000025179 0.000004555 -0.000032653 26 H : 0.000007813 0.000014303 -0.000003656 27 H : -0.000097629 0.000010169 0.000080975 28 H : 0.000008069 -0.000018570 -0.000032952 29 H : -0.000023147 -0.000005691 0.000020844 30 H : 0.000010792 -0.000020658 -0.000009059 31 H : 0.000119800 -0.000011860 -0.000032131 32 H : -0.000047277 0.000094442 0.000051379 33 H : 0.000010897 -0.000005111 0.000009593 34 H : 0.000045446 0.000011662 -0.000034364 35 H : 0.000019941 -0.000020227 -0.000001285 36 H : 0.000050051 0.000008791 0.000016458 37 H : -0.000008920 -0.000007157 0.000025971 38 H : -0.000030566 -0.000039689 -0.000034648 39 H : 0.000018491 -0.000008637 0.000037027 40 H : -0.000013432 0.000002952 0.000009384 41 H : 0.000020927 -0.000000717 0.000006290 42 H : -0.000013586 -0.000016940 -0.000016906 43 H : 0.000060249 -0.000012209 -0.000006997 44 H : -0.000005234 0.000040481 0.000007282 45 H : -0.000009524 -0.000013925 0.000020306 46 H : -0.000225055 0.000458532 -0.001112603 47 H : 0.000384430 0.000089309 0.000083084 48 H : 0.000057071 -0.000153691 0.000004768 49 H : 0.000008263 0.000228899 0.000082421 50 H : 0.000031770 0.000013256 -0.000057650 51 H : -0.000019746 0.000015709 -0.000012450 52 H : 0.000011268 -0.000058627 -0.000021131 53 H : -0.000011890 0.000007073 0.000013281 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0003613374 0.0001592407 0.0002232962 Norm of the Cartesian gradient ... 0.0035574729 RMS gradient ... 0.0002821260 MAX gradient ... 0.0011160391 ------- TIMINGS ------- Total SCF gradient time .... 23.140 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.153 sec ( 0.7%) RI-J Coulomb gradient .... 0.701 sec ( 3.0%) COSX gradient .... 17.122 sec ( 74.0%) XC gradient .... 5.162 sec ( 22.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.1 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.773342067 Eh Current gradient norm .... 0.003557473 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002511810 0.000151594 0.001236240 0.002194655 0.002714351 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00251181 and components: 1. 0.00002763 2. -0.00034384 3. 0.00027040 4. 0.00017414 5. 0.00138896 6. 0.00274269 7. -0.02481884 8. 0.05069719 9. 0.02917323 10. 0.00080868 11. -0.00186759 12. -0.00123431 13. 0.00465816 14. 0.00589987 15. -0.03614803 16. -0.03099039 17. -0.02288511 18. -0.00320964 19. -0.00070904 20. -0.00389188 21. -0.00139719 22. 0.00073502 23. -0.00001059 24. 0.00003070 25. 0.00013866 26. 0.00014403 27. -0.00004654 28. -0.00006191 29. 0.00018958 30. -0.00053949 31. -0.00052218 32. 0.00115338 33. 0.00140656 34. -0.00048073 35. -0.00094484 36. -0.00481511 37. -0.00608126 38. -0.00026908 39. 0.00022733 40. -0.00069461 41. 0.00002967 42. 0.00015383 43. -0.00095363 44. -0.00057511 45. -0.00128226 46. -0.00055204 47. -0.00017145 48. 0.16531302 49. -0.47854567 50. 0.00271533 51. 0.00141290 52. -0.00067990 53. -0.00000020 54. 0.00254510 55. -0.00063536 56. 0.00017197 57. 0.00039377 58. 0.00024871 59. -0.00064306 60. -0.00048274 61. -0.00003369 62. 0.00049384 63. 0.00146579 64. -0.00158792 65. 0.00165889 66. -0.00129800 67. -0.00088142 68. 0.00067194 69. -0.00094058 70. -0.00002499 71. 0.00093471 72. 0.00076722 73. -0.00050671 74. -0.00022895 75. 0.00054759 76. -0.00005365 77. 0.00344681 78. -0.00155925 79. -0.00189998 80. -0.00077018 81. -0.00071043 82. 0.00005162 83. -0.00502297 84. 0.00161325 85. 0.00429813 86. -0.00027890 87. -0.01691986 88. 0.00768828 89. -0.01359481 90. 0.04965429 91. -0.02343733 92. 0.00099616 93. -0.01226565 94. 0.02324159 95. -0.00608593 96. -0.01150838 97. 0.00268130 98. 0.00355471 99. -0.00895587 100. 0.15819598 101. 0.04879204 102. -0.11356365 103. -0.01031763 104. 0.02216306 105. -0.00821806 106. -0.01708552 107. 0.01929117 108. 0.00988858 109. -0.00341065 110. 0.00332825 111. 0.00861263 112. -0.00496883 113. -0.00227525 114. 0.00008108 115. -0.00049300 116. -0.00130487 117. 0.00263980 118. 0.00174772 119. -0.00513366 120. -0.00224956 121. -0.00329968 122. 0.00621294 123. 0.00299073 124. -0.00060259 125. 0.01154384 126. -0.01625381 127. 0.00449035 128. -0.00297431 129. 0.00371075 130. -0.00001049 131. -0.00587594 132. 0.00268094 133. 0.00174972 134. -0.00216612 135. -0.00112320 136. -0.00055424 137. -0.00769635 138. 0.00189078 139. 0.00181444 140. 0.00543489 141. 0.00197146 142. 0.01165400 143. 0.05097349 144. -0.26363638 145. 0.01108113 146. 0.02782369 147. -0.00116993 148. 0.00297643 149. 0.01291713 150. -0.01919678 151. 0.00473679 152. -0.00124195 153. -0.01319577 154. 0.00549167 155. -0.00394170 156. 0.00759355 157. 0.00386444 158. 0.00108224 159. -0.00182441 160. -0.00631125 161. -0.00698116 162. 0.00238976 163. 0.00688262 164. 0.00490156 165. 0.00175171 166. 0.00319522 167. -0.00085599 168. 0.00078467 169. 0.00303127 170. -0.00724049 171. 0.10544040 172. -0.00012314 173. -0.00043993 174. 0.00025341 175. -0.00081648 176. -0.00138891 177. -0.00383782 178. -0.00000346 179. -0.00318947 180. -0.00203726 181. -0.00508329 182. -0.00487680 183. -0.00328941 184. -0.00304838 185. -0.00463578 186. -0.00349589 187. -0.01073427 188. -0.00993704 189. -0.00959833 190. -0.00799324 191. -0.01267807 192. -0.01154213 193. 0.00452408 194. 0.00289596 195. 0.00018676 196. 0.00359118 197. -0.00144137 198. -0.00074615 199. -0.03288259 200. 0.01042461 201. 0.01549734 202. 0.00863020 203. -0.03795532 204. -0.03974973 205. -0.03630482 206. -0.03620809 207. -0.03455574 208. -0.05030376 209. -0.02055680 210. -0.05020703 211. -0.00989196 212. 0.01027811 213. 0.05163096 214. 0.08190877 215. 0.10207884 216. -0.04016977 217. -0.05272622 218. 0.15588323 219. 0.06582070 220. -0.05960073 221. 0.14900872 222. 0.05894619 223. -0.00698937 224. -0.00314525 225. 0.00001660 226. -0.01103134 227. -0.00718723 228. 0.00405858 229. -0.02781278 230. -0.02412117 231. -0.02147704 232. -0.01964894 233. -0.02598468 234. -0.02229307 235. -0.05382216 236. -0.05134362 237. -0.05863307 238. -0.05609118 239. -0.05361264 240. -0.06090209 241. -0.00363860 242. -0.00621324 243. -0.00778033 244. -0.00038903 245. -0.00296367 246. -0.00453076 247. -0.00829868 248. -0.02296853 249. -0.02374492 250. -0.01594840 251. -0.03061825 252. -0.03139464 253. -0.03061876 254. -0.02412876 255. 0.20338259 256. 0.20987259 257. 0.21808200 258. 0.15020862 259. -0.01879342 260. 0.07361008 261. -0.01591935 262. -0.09598500 263. -0.26498705 264. -0.17258354 265. 0.23843596 266. 0.16646447 267. -0.06847775 268. 0.23123663 269. 0.15926514 270. -0.07567708 271. 0.03110345 272. 0.03994200 273. 0.04411891 274. 0.03245596 275. 0.04129452 276. 0.04547142 277. -0.01914416 278. -0.03135832 279. -0.02912625 280. -0.00884447 281. -0.02105863 282. -0.01882656 283. 0.02461823 284. -0.03267009 285. -0.02727718 286. 0.01320590 287. -0.04408242 288. -0.03868951 289. 0.01666902 290. 0.02521165 291. 0.01843708 292. 0.00658935 293. 0.00502251 294. 0.00336500 295. 0.00838454 296. 0.00681770 297. 0.01905486 298. 0.00516019 299. 0.01728680 300. 0.02582944 301. -0.01813764 302. 0.02453463 303. -0.04887068 304. -0.10370469 Lambda that maximizes along the TS mode: 0.00000073 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00039898 step = 0.00039898 In cycle 2: lambdaN = -0.00126853 step = 0.00086955 In cycle 3: lambdaN = -0.00177515 step = 0.00050662 In cycle 4: lambdaN = -0.00182720 step = 0.00005205 In cycle 5: lambdaN = -0.00182756 step = 0.00000036 In cycle 6: lambdaN = -0.00182756 step = 0.00000000 Lambda that minimizes along all other modes: -0.00182756 Calculated stepsize too large ( 0.7353 > 0.1000). Scaled with 0.1360. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0057353933 Transforming coordinates: Iter 0: RMS(Cart)= 0.0163268210 RMS(Int)= 0.0057375008 done Storing new coordinates .... done The predicted energy change is .... 0.000372852 Previously predicted energy change .... 0.000328302 Actually observed energy change .... -0.000237794 Ratio of predicted to observed change .... 0.724314423 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002377941 0.0000050000 NO RMS gradient 0.0001758213 0.0001000000 NO MAX gradient 0.0011223304 0.0003000000 NO RMS step 0.0057353933 0.0020000000 NO MAX step 0.0407982948 0.0040000000 NO ........................................................ Max(Bonds) 0.0038 Max(Angles) 0.21 Max(Dihed) 2.34 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3313 -0.000025 0.0001 1.3314 2. B(C 2,C 1) 1.5151 -0.000368 -0.0005 1.5147 3. B(C 3,C 2) 1.5394 0.000011 -0.0001 1.5393 4. B(C 4,C 2) 1.5358 -0.000133 -0.0004 1.5353 5. B(C 5,C 4) 1.5292 -0.000042 -0.0001 1.5291 6. B(C 6,C 5) 1.5418 -0.000010 0.0001 1.5418 7. B(C 7,C 6) 1.5593 0.000007 -0.0000 1.5593 8. B(C 8,C 6) 1.5081 -0.000128 -0.0003 1.5079 9. B(C 9,C 8) 1.4956 -0.000173 -0.0003 1.4954 10. B(C 10,C 9) 1.5203 -0.000040 -0.0000 1.5203 11. B(C 11,C 10) 1.5169 0.000007 -0.0000 1.5169 12. B(C 12,C 11) 1.5388 -0.000130 -0.0000 1.5388 13. B(C 13,C 12) 1.5395 -0.000032 -0.0001 1.5394 14. B(C 14,C 12) 1.5354 -0.000085 0.0001 1.5354 15. B(C 15,C 8) 1.4299 -0.000485 0.0004 1.4303 16. B(C 15,C 12) 1.5556 0.000005 0.0004 1.5559 17. B(C 16,C 15) 1.5314 0.000189 -0.0000 1.5313 18. B(C 17,C 16) 1.5258 -0.000112 0.0003 1.5261 19. B(C 18,C 17) 1.5211 -0.000022 -0.0000 1.5210 20. B(C 18,C 6) 1.5501 -0.000113 0.0001 1.5502 21. B(C 19,C 18) 1.5284 0.000032 0.0001 1.5285 22. B(C 19,C 2) 1.5412 0.000123 0.0001 1.5413 23. B(H 20,C 0) 1.0924 -0.000188 -0.0001 1.0923 24. B(H 21,C 0) 1.0910 -0.000006 0.0000 1.0910 25. B(H 22,C 1) 1.0969 -0.000080 0.0001 1.0970 26. B(H 23,C 3) 1.0999 0.000036 0.0000 1.0999 27. B(H 24,C 3) 1.1006 -0.000039 -0.0000 1.1006 28. B(H 25,C 3) 1.0989 0.000010 0.0000 1.0989 29. B(H 26,C 4) 1.1002 -0.000025 0.0001 1.1003 30. B(H 27,C 4) 1.1022 0.000022 0.0000 1.1022 31. B(H 28,C 5) 1.0995 -0.000004 0.0000 1.0995 32. B(H 29,C 5) 1.1033 -0.000001 -0.0000 1.1033 33. B(H 30,C 7) 1.0986 -0.000004 0.0000 1.0986 34. B(H 31,C 7) 1.0990 -0.000003 -0.0000 1.0990 35. B(H 32,C 7) 1.0976 0.000003 0.0000 1.0976 36. B(H 33,C 9) 1.1071 0.000032 0.0001 1.1071 37. B(H 34,C 9) 1.0986 0.000013 -0.0000 1.0986 38. B(H 35,C 10) 1.1032 0.000016 -0.0000 1.1032 39. B(H 36,C 10) 1.0973 0.000001 0.0000 1.0973 40. B(H 37,C 11) 1.1034 0.000009 0.0000 1.1034 41. B(H 38,C 11) 1.0992 0.000000 -0.0000 1.0992 42. B(H 39,C 13) 1.0973 -0.000004 0.0000 1.0973 43. B(H 40,C 13) 1.1010 0.000005 -0.0000 1.1010 44. B(H 41,C 13) 1.0991 0.000003 0.0000 1.0991 45. B(H 42,C 14) 1.0993 0.000020 -0.0000 1.0993 46. B(H 43,C 14) 1.1009 0.000010 -0.0000 1.1009 47. B(H 44,C 14) 1.0988 0.000010 0.0000 1.0988 48. B(H 45,C 15) 1.2028 -0.000700 -0.0007 1.2021 49. B(H 45,C 8) 1.5150 -0.000711 0.0038 1.5188 0.48 50. B(H 46,C 16) 1.1008 -0.000031 -0.0000 1.1008 51. B(H 47,C 16) 1.0952 -0.000019 0.0000 1.0953 52. B(H 48,C 17) 1.1005 -0.000003 -0.0000 1.1005 53. B(H 49,C 17) 1.0986 -0.000004 -0.0000 1.0986 54. B(H 50,C 18) 1.1069 -0.000019 -0.0000 1.1069 55. B(H 51,C 19) 1.1033 0.000008 -0.0000 1.1033 56. B(H 52,C 19) 1.1022 -0.000009 -0.0000 1.1022 57. A(H 20,C 0,H 21) 116.66 -0.000037 -0.01 116.66 58. A(C 1,C 0,H 21) 120.77 -0.000076 -0.02 120.75 59. A(C 1,C 0,H 20) 122.57 0.000114 0.03 122.60 60. A(C 2,C 1,H 22) 114.46 -0.000598 -0.10 114.37 61. A(C 0,C 1,C 2) 126.83 0.000807 0.09 126.92 62. A(C 0,C 1,H 22) 118.67 -0.000208 0.01 118.68 63. A(C 4,C 2,C 19) 108.56 -0.000149 0.01 108.56 64. A(C 3,C 2,C 4) 110.71 -0.000148 0.02 110.74 65. A(C 1,C 2,C 4) 111.58 0.000429 0.05 111.63 66. A(C 1,C 2,C 3) 107.43 -0.000255 -0.04 107.39 67. A(C 3,C 2,C 19) 110.81 0.000337 -0.02 110.79 68. A(C 1,C 2,C 19) 107.73 -0.000206 -0.02 107.71 69. A(H 24,C 3,H 25) 108.09 0.000009 -0.01 108.08 70. A(H 23,C 3,H 25) 107.68 0.000013 0.01 107.69 71. A(H 23,C 3,H 24) 107.58 -0.000018 -0.01 107.57 72. A(C 2,C 3,H 23) 110.48 0.000036 -0.00 110.48 73. A(C 2,C 3,H 25) 109.95 -0.000009 0.02 109.97 74. A(C 2,C 3,H 24) 112.89 -0.000030 -0.01 112.88 75. A(C 5,C 4,H 26) 108.22 -0.000073 0.05 108.27 76. A(C 2,C 4,H 27) 108.98 -0.000044 0.01 108.99 77. A(C 2,C 4,C 5) 113.57 0.000158 -0.02 113.55 78. A(C 2,C 4,H 26) 109.89 -0.000052 -0.01 109.87 79. A(C 5,C 4,H 27) 109.74 0.000010 -0.02 109.72 80. A(H 26,C 4,H 27) 106.18 -0.000009 0.01 106.19 81. A(C 6,C 5,H 28) 110.25 -0.000034 -0.01 110.24 82. A(C 4,C 5,C 6) 112.30 -0.000063 0.01 112.32 83. A(C 4,C 5,H 28) 108.41 0.000051 0.01 108.42 84. A(C 4,C 5,H 29) 109.77 0.000015 -0.01 109.76 85. A(C 6,C 5,H 29) 109.01 0.000009 -0.00 109.01 86. A(H 28,C 5,H 29) 106.96 0.000026 -0.00 106.96 87. A(C 5,C 6,C 18) 109.04 -0.000019 0.03 109.07 88. A(C 7,C 6,C 18) 112.10 -0.000008 -0.01 112.09 89. A(C 8,C 6,C 18) 111.05 0.000051 -0.03 111.02 90. A(C 7,C 6,C 8) 101.13 -0.000064 0.02 101.15 91. A(C 5,C 6,C 8) 113.55 0.000036 -0.01 113.54 92. A(C 5,C 6,C 7) 109.83 0.000002 0.00 109.83 93. A(H 30,C 7,H 32) 107.83 -0.000003 0.01 107.84 94. A(C 6,C 7,H 32) 109.25 -0.000024 -0.01 109.24 95. A(H 30,C 7,H 31) 108.36 -0.000002 0.00 108.36 96. A(C 6,C 7,H 31) 112.97 0.000003 -0.00 112.97 97. A(C 6,C 7,H 30) 110.59 0.000012 0.00 110.59 98. A(H 31,C 7,H 32) 107.67 0.000014 0.00 107.68 99. A(C 6,C 8,C 15) 121.20 0.000027 -0.02 121.18 100. A(C 15,C 8,H 45) 48.11 -0.000079 -0.11 48.00 101. A(C 9,C 8,H 45) 103.23 -0.000038 0.09 103.33 102. A(C 6,C 8,H 45) 115.25 0.000014 -0.05 115.21 103. A(C 6,C 8,C 9) 118.68 0.000007 0.01 118.69 104. A(C 9,C 8,C 15) 120.09 -0.000038 0.01 120.09 105. A(C 8,C 9,C 10) 114.58 0.000058 0.03 114.61 106. A(C 10,C 9,H 34) 111.87 0.000008 0.01 111.88 107. A(H 33,C 9,H 34) 105.10 0.000001 -0.02 105.08 108. A(C 8,C 9,H 34) 108.65 -0.000035 0.02 108.67 109. A(C 10,C 9,H 33) 111.06 0.000002 -0.00 111.06 110. A(C 8,C 9,H 33) 104.94 -0.000041 -0.05 104.89 111. A(C 9,C 10,C 11) 109.35 -0.000048 0.01 109.36 112. A(C 11,C 10,H 36) 111.36 0.000020 -0.00 111.36 113. A(H 35,C 10,H 36) 106.26 -0.000021 0.00 106.27 114. A(C 9,C 10,H 36) 109.37 0.000034 -0.01 109.37 115. A(C 11,C 10,H 35) 110.80 0.000044 -0.00 110.80 116. A(C 9,C 10,H 35) 109.64 -0.000029 -0.00 109.64 117. A(C 10,C 11,C 12) 112.74 -0.000082 0.00 112.74 118. A(H 37,C 11,H 38) 106.53 0.000013 -0.00 106.53 119. A(C 12,C 11,H 38) 108.39 0.000012 -0.00 108.39 120. A(C 10,C 11,H 38) 111.32 0.000016 -0.01 111.31 121. A(C 12,C 11,H 37) 109.08 -0.000013 0.00 109.08 122. A(C 10,C 11,H 37) 108.58 0.000060 0.01 108.58 123. A(C 11,C 12,C 14) 110.60 0.000019 -0.02 110.59 124. A(C 11,C 12,C 13) 107.29 -0.000006 0.00 107.29 125. A(C 14,C 12,C 15) 109.42 0.000007 -0.00 109.42 126. A(C 13,C 12,C 15) 109.02 0.000012 0.05 109.07 127. A(C 11,C 12,C 15) 111.25 -0.000021 -0.01 111.24 128. A(C 13,C 12,C 14) 109.20 -0.000012 -0.02 109.19 129. A(H 39,C 13,H 41) 107.17 -0.000022 0.00 107.18 130. A(H 40,C 13,H 41) 107.61 0.000001 0.00 107.61 131. A(C 12,C 13,H 41) 108.21 0.000040 0.00 108.21 132. A(H 39,C 13,H 40) 108.99 0.000013 -0.00 108.99 133. A(C 12,C 13,H 40) 111.78 -0.000034 0.00 111.79 134. A(C 12,C 13,H 39) 112.83 0.000003 -0.01 112.82 135. A(H 43,C 14,H 44) 107.76 0.000003 -0.00 107.76 136. A(H 42,C 14,H 44) 107.44 0.000001 -0.01 107.43 137. A(C 12,C 14,H 44) 109.50 0.000050 -0.00 109.49 138. A(H 42,C 14,H 43) 108.31 0.000024 -0.00 108.31 139. A(C 12,C 14,H 43) 111.92 -0.000029 0.01 111.93 140. A(C 12,C 14,H 42) 111.73 -0.000046 0.01 111.74 141. A(C 16,C 15,H 45) 105.37 0.000022 0.02 105.40 142. A(C 12,C 15,C 16) 115.86 -0.000148 -0.02 115.84 143. A(C 12,C 15,H 45) 107.38 0.000100 -0.09 107.28 144. A(C 8,C 15,H 45) 69.65 -0.000031 0.21 69.86 0.26 145. A(C 8,C 15,C 16) 121.03 0.000049 -0.00 121.03 146. A(C 8,C 15,C 12) 121.62 0.000088 -0.01 121.61 147. A(H 46,C 16,H 47) 105.54 0.000047 -0.01 105.53 148. A(C 15,C 16,C 17) 115.63 -0.000065 0.06 115.69 149. A(C 17,C 16,H 47) 110.16 -0.000069 -0.05 110.12 150. A(C 15,C 16,H 47) 108.00 0.000067 -0.03 107.97 151. A(C 17,C 16,H 46) 109.89 -0.000051 0.04 109.92 152. A(C 15,C 16,H 46) 107.10 0.000085 -0.02 107.08 153. A(C 16,C 17,C 18) 111.40 -0.000088 0.08 111.49 154. A(C 18,C 17,H 49) 109.98 0.000008 -0.02 109.96 155. A(C 16,C 17,H 49) 109.18 0.000026 0.00 109.19 156. A(C 18,C 17,H 48) 109.42 0.000038 -0.04 109.38 157. A(H 48,C 17,H 49) 106.06 -0.000004 -0.02 106.04 158. A(C 16,C 17,H 48) 110.65 0.000023 -0.01 110.64 159. A(C 6,C 18,C 17) 110.79 0.000001 0.00 110.79 160. A(C 19,C 18,H 50) 107.57 0.000022 0.02 107.59 161. A(C 17,C 18,H 50) 108.04 -0.000004 0.03 108.07 162. A(C 6,C 18,H 50) 106.12 -0.000041 0.01 106.13 163. A(C 17,C 18,C 19) 111.93 -0.000032 -0.05 111.88 164. A(C 6,C 18,C 19) 112.07 0.000053 -0.01 112.07 165. A(H 51,C 19,H 52) 105.80 -0.000002 0.01 105.80 166. A(C 18,C 19,H 52) 108.22 -0.000041 -0.00 108.22 167. A(C 2,C 19,H 52) 109.29 -0.000015 0.02 109.31 168. A(C 18,C 19,H 51) 109.55 0.000045 -0.01 109.54 169. A(C 2,C 19,H 51) 109.13 -0.000004 -0.01 109.12 170. A(C 2,C 19,C 18) 114.49 0.000015 -0.00 114.49 171. A(C 8,H 45,C 15) 62.24 0.000110 -0.10 62.14 172. D(H 22,C 1,C 0,H 20) -179.97 -0.000081 0.03 -179.94 173. D(C 2,C 1,C 0,H 21) 177.71 -0.000002 0.08 177.79 174. D(H 22,C 1,C 0,H 21) 0.12 -0.000057 0.01 0.13 175. D(C 2,C 1,C 0,H 20) -2.38 -0.000027 0.11 -2.28 176. D(C 3,C 2,C 1,C 0) -97.50 0.001063 -2.34 -99.83 177. D(C 4,C 2,C 1,H 22) -158.31 0.001034 -2.34 -160.64 178. D(C 19,C 2,C 1,C 0) 143.08 0.000915 -2.34 140.75 179. D(C 4,C 2,C 1,C 0) 24.02 0.000975 -2.34 21.68 180. D(C 3,C 2,C 1,H 22) 80.17 0.001122 -2.34 77.84 181. D(H 24,C 3,C 2,C 19) -58.82 -0.000057 -0.02 -58.84 182. D(H 24,C 3,C 2,C 4) 61.69 -0.000119 -0.01 61.68 183. D(H 23,C 3,C 2,C 4) -177.81 -0.000138 -0.03 -177.83 184. D(H 23,C 3,C 2,C 1) -55.74 0.000137 0.02 -55.72 185. D(H 24,C 3,C 2,C 1) -176.25 0.000155 0.04 -176.21 186. D(H 23,C 3,C 2,C 19) 61.69 -0.000076 -0.04 61.65 187. D(H 26,C 4,C 2,C 19) 174.24 0.000025 0.09 174.33 188. D(C 5,C 4,C 2,C 1) 171.43 -0.000041 0.07 171.50 189. D(H 26,C 4,C 2,C 3) 52.40 -0.000203 0.10 52.50 190. D(H 26,C 4,C 2,C 1) -67.20 -0.000066 0.10 -67.10 191. D(C 5,C 4,C 2,C 19) 52.87 0.000049 0.06 52.92 192. D(C 5,C 4,C 2,C 3) -68.97 -0.000179 0.07 -68.91 193. D(H 28,C 5,C 4,H 27) -56.60 0.000015 -0.04 -56.63 194. D(H 28,C 5,C 4,H 26) 58.86 -0.000031 -0.01 58.85 195. D(C 6,C 5,C 4,H 27) 65.46 -0.000034 -0.03 65.43 196. D(H 28,C 5,C 4,C 2) -178.84 -0.000046 -0.01 -178.86 197. D(C 6,C 5,C 4,H 26) -179.08 -0.000079 -0.01 -179.09 198. D(C 6,C 5,C 4,C 2) -56.78 -0.000095 -0.01 -56.79 199. D(C 8,C 6,C 5,C 4) 179.28 0.000033 -0.07 179.21 200. D(C 7,C 6,C 5,H 29) 169.80 -0.000008 -0.05 169.76 201. D(C 7,C 6,C 5,C 4) -68.33 -0.000024 -0.05 -68.38 202. D(C 7,C 6,C 5,H 28) 52.68 -0.000025 -0.04 52.64 203. D(C 8,C 6,C 5,H 29) 57.41 0.000049 -0.06 57.35 204. D(C 8,C 6,C 5,H 28) -59.72 0.000033 -0.05 -59.77 205. D(H 31,C 7,C 6,C 8) -45.00 0.000068 -0.14 -45.13 206. D(H 31,C 7,C 6,C 5) -165.25 0.000060 -0.13 -165.39 207. D(H 30,C 7,C 6,C 18) -164.99 0.000096 -0.16 -165.15 208. D(H 30,C 7,C 6,C 8) 76.65 0.000077 -0.13 76.51 209. D(H 31,C 7,C 6,C 18) 73.37 0.000088 -0.16 73.20 210. D(H 30,C 7,C 6,C 5) -43.61 0.000068 -0.13 -43.74 211. D(C 15,C 8,C 6,C 7) 93.94 0.000101 -0.15 93.78 212. D(C 15,C 8,C 6,C 5) -148.49 0.000081 -0.14 -148.63 213. D(C 9,C 8,C 6,C 18) 152.67 0.000003 -0.19 152.49 214. D(C 9,C 8,C 6,C 7) -88.21 -0.000019 -0.20 -88.41 215. D(C 9,C 8,C 6,C 5) 29.36 -0.000039 -0.19 29.17 216. D(C 15,C 8,C 6,C 18) -25.19 0.000123 -0.14 -25.32 217. D(H 33,C 9,C 8,H 45) -163.49 0.000003 0.05 -163.44 218. D(H 33,C 9,C 8,C 15) -114.53 -0.000104 -0.03 -114.56 219. D(H 33,C 9,C 8,C 6) 67.59 0.000014 0.02 67.61 220. D(C 10,C 9,C 8,H 45) -41.42 0.000011 0.03 -41.39 221. D(C 10,C 9,C 8,C 15) 7.55 -0.000096 -0.05 7.50 222. D(C 10,C 9,C 8,C 6) -170.33 0.000021 -0.00 -170.33 223. D(H 35,C 10,C 9,H 33) -166.75 0.000004 0.03 -166.73 224. D(H 35,C 10,C 9,C 8) 74.57 0.000017 0.07 74.64 225. D(C 11,C 10,C 9,H 34) -171.34 0.000006 0.01 -171.33 226. D(C 11,C 10,C 9,H 33) 71.58 -0.000002 0.02 71.60 227. D(C 11,C 10,C 9,C 8) -47.10 0.000011 0.07 -47.03 228. D(H 35,C 10,C 9,H 34) -49.67 0.000012 0.01 -49.66 229. D(H 37,C 11,C 10,H 35) -177.79 0.000037 -0.00 -177.79 230. D(H 37,C 11,C 10,C 9) -56.82 -0.000003 -0.00 -56.83 231. D(H 37,C 11,C 10,H 36) 64.16 0.000021 -0.01 64.15 232. D(C 12,C 11,C 10,H 36) -174.86 -0.000007 0.00 -174.86 233. D(C 12,C 11,C 10,H 35) -56.81 0.000008 0.00 -56.81 234. D(C 12,C 11,C 10,C 9) 64.16 -0.000031 0.00 64.16 235. D(C 14,C 12,C 11,H 38) -41.04 0.000047 -0.10 -41.14 236. D(C 14,C 12,C 11,H 37) -156.65 0.000033 -0.10 -156.75 237. D(C 14,C 12,C 11,C 10) 82.66 0.000020 -0.11 82.55 238. D(C 13,C 12,C 11,H 38) 77.97 0.000039 -0.13 77.84 239. D(C 13,C 12,C 11,H 37) -37.64 0.000025 -0.13 -37.76 240. D(C 13,C 12,C 11,C 10) -158.33 0.000012 -0.14 -158.47 241. D(H 40,C 13,C 12,C 15) -48.33 0.000018 -0.06 -48.39 242. D(H 40,C 13,C 12,C 14) -167.83 0.000009 -0.08 -167.91 243. D(H 40,C 13,C 12,C 11) 72.26 -0.000004 -0.05 72.21 244. D(H 39,C 13,C 12,C 15) 74.94 0.000011 -0.07 74.87 245. D(H 39,C 13,C 12,C 14) -44.56 0.000002 -0.09 -44.65 246. D(H 39,C 13,C 12,C 11) -164.47 -0.000011 -0.06 -164.53 247. D(H 43,C 14,C 12,C 15) 66.88 0.000009 -0.05 66.83 248. D(H 43,C 14,C 12,C 13) -173.86 0.000021 -0.00 -173.86 249. D(H 43,C 14,C 12,C 11) -56.01 0.000017 -0.02 -56.03 250. D(H 42,C 14,C 12,C 15) -54.79 0.000031 -0.06 -54.84 251. D(H 42,C 14,C 12,C 13) 64.47 0.000043 -0.01 64.46 252. D(H 42,C 14,C 12,C 11) -177.68 0.000040 -0.03 -177.71 253. D(C 16,C 15,C 12,C 14) 69.75 -0.000061 0.29 70.04 254. D(C 16,C 15,C 12,C 13) -49.62 -0.000058 0.28 -49.34 255. D(C 8,C 15,C 12,C 14) -124.05 -0.000105 0.14 -123.91 256. D(C 8,C 15,C 12,C 13) 116.58 -0.000102 0.14 116.71 257. D(C 8,C 15,C 12,C 11) -1.54 -0.000090 0.11 -1.43 258. D(C 16,C 15,C 8,H 45) -96.13 0.000006 -0.15 -96.28 259. D(C 16,C 15,C 8,C 9) -176.68 0.000085 -0.20 -176.88 260. D(C 16,C 15,C 8,C 6) 1.15 -0.000035 -0.25 0.90 261. D(C 16,C 15,C 12,C 11) -167.74 -0.000046 0.26 -167.48 262. D(C 12,C 15,C 8,H 45) 98.38 0.000079 0.01 98.39 263. D(C 12,C 15,C 8,C 9) 17.83 0.000158 -0.04 17.79 0.26 264. D(C 12,C 15,C 8,C 6) -164.34 0.000037 -0.09 -164.43 265. D(H 46,C 16,C 15,H 45) 41.52 -0.000162 0.43 41.95 266. D(H 46,C 16,C 15,C 12) -77.00 -0.000217 0.54 -76.46 267. D(H 46,C 16,C 15,C 8) 116.71 -0.000180 0.69 117.41 268. D(C 17,C 16,C 15,H 45) -81.33 -0.000118 0.36 -80.97 269. D(C 17,C 16,C 15,C 12) 160.15 -0.000173 0.47 160.63 270. D(C 17,C 16,C 15,C 8) -6.13 -0.000135 0.62 -5.51 271. D(H 48,C 17,C 16,H 47) 36.43 0.000136 -0.59 35.83 272. D(H 48,C 17,C 16,H 46) 152.29 0.000123 -0.61 151.68 273. D(H 48,C 17,C 16,C 15) -86.35 0.000150 -0.56 -86.91 274. D(C 18,C 17,C 16,H 47) 158.39 0.000140 -0.60 157.79 275. D(C 18,C 17,C 16,H 46) -85.74 0.000127 -0.61 -86.36 276. D(C 18,C 17,C 16,C 15) 35.62 0.000154 -0.57 35.05 277. D(C 19,C 18,C 17,H 49) 52.29 -0.000079 0.20 52.50 278. D(C 19,C 18,C 17,H 48) -63.83 -0.000101 0.26 -63.57 279. D(C 19,C 18,C 17,C 16) 173.50 -0.000098 0.25 173.75 280. D(C 6,C 18,C 17,H 49) 178.18 -0.000033 0.16 178.34 281. D(C 6,C 18,C 17,H 48) 62.06 -0.000055 0.21 62.28 282. D(C 6,C 18,C 17,C 16) -60.62 -0.000053 0.21 -60.41 283. D(C 19,C 18,C 6,C 8) -179.46 -0.000059 0.09 -179.37 284. D(C 19,C 18,C 6,C 7) 68.23 -0.000006 0.09 68.32 285. D(C 19,C 18,C 6,C 5) -53.60 0.000010 0.08 -53.53 286. D(C 17,C 18,C 6,C 8) 54.73 -0.000057 0.16 54.89 287. D(C 17,C 18,C 6,C 7) -57.58 -0.000004 0.16 -57.42 288. D(C 17,C 18,C 6,C 5) -179.41 0.000011 0.14 -179.27 289. D(C 2,C 19,C 18,H 50) -61.64 0.000007 -0.05 -61.69 290. D(C 2,C 19,C 18,C 17) 179.83 0.000017 -0.08 179.75 291. D(C 2,C 19,C 18,C 6) 54.64 -0.000000 -0.04 54.60 292. D(H 51,C 19,C 2,C 4) 70.94 0.000132 -0.07 70.87 293. D(H 51,C 19,C 2,C 3) -167.28 0.000063 -0.05 -167.33 294. D(H 51,C 19,C 2,C 1) -50.04 -0.000178 -0.12 -50.16 295. D(C 18,C 19,C 2,C 4) -52.24 0.000066 -0.05 -52.29 296. D(C 18,C 19,C 2,C 3) 69.54 -0.000003 -0.03 69.52 297. D(H 51,C 19,C 18,C 6) -68.31 -0.000041 -0.01 -68.32 298. D(C 18,C 19,C 2,C 1) -173.21 -0.000245 -0.10 -173.31 299. D(H 51,C 19,C 18,H 50) 175.41 -0.000033 -0.03 175.38 300. D(H 51,C 19,C 18,C 17) 56.87 -0.000024 -0.05 56.82 301. D(C 8,H 45,C 15,C 16) 117.92 0.000043 0.02 117.94 302. D(C 8,H 45,C 15,C 12) -118.03 -0.000065 -0.04 -118.07 303. D(C 15,H 45,C 8,C 9) 118.74 0.000001 -0.05 118.69 304. D(C 15,H 45,C 8,C 6) -110.26 -0.000012 0.01 -110.25 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 5.966 %) Internal coordinates : 0.000 s ( 0.124 %) B/P matrices and projection : 0.012 s (31.762 %) Hessian update/contruction : 0.002 s ( 4.542 %) Making the step : 0.007 s (19.706 %) Converting the step to Cartesian: 0.001 s ( 2.064 %) Storing new data : 0.000 s ( 0.129 %) Checking convergence : 0.000 s ( 0.118 %) Final printing : 0.013 s (35.578 %) Total time : 0.037 s Time for energy+gradient : 72.550 s Time for complete geometry iter : 72.789 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 38 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.506644 -0.098998 -1.560193 C 4.532957 -0.953206 -1.252280 C 3.314118 -0.673872 -0.397526 C 3.598557 -1.236212 1.006857 C 3.003284 0.828103 -0.328749 C 1.669606 1.145519 0.348530 C 0.482558 0.438305 -0.335592 C 0.250349 1.045769 -1.752829 C -0.845169 0.717447 0.322376 C -1.037020 2.022582 1.026587 C -2.312573 2.117034 1.848377 C -3.481388 1.614861 1.022075 C -3.360685 0.122724 0.666104 C -4.247862 -0.126662 -0.566930 C -3.854375 -0.751145 1.828089 C -1.891905 -0.257303 0.320816 C -1.693097 -1.627978 -0.332400 C -0.375918 -1.820374 -1.078724 C 0.765393 -1.084804 -0.393259 C 2.113985 -1.394321 -1.042679 H 5.498087 0.944397 -1.237033 H 6.361193 -0.419260 -2.158053 H 4.607649 -1.987610 -1.609724 H 3.858455 -2.303411 0.948735 H 2.739681 -1.140127 1.688277 H 4.451382 -0.708933 1.456514 H 3.801444 1.350505 0.219528 H 3.009727 1.242807 -1.349980 H 1.523062 2.235104 0.333639 H 1.707485 0.840355 1.408114 H 0.315276 2.141913 -1.718627 H -0.722376 0.769804 -2.183550 H 1.031215 0.683677 -2.433862 H -1.024253 2.784063 0.223015 H -0.143908 2.230429 1.631551 H -2.202936 1.524663 2.772560 H -2.464848 3.156320 2.165709 H -3.532960 2.204715 0.091029 H -4.435955 1.770749 1.544239 H -4.447046 -1.191846 -0.739541 H -3.811373 0.308671 -1.479197 H -5.217769 0.361535 -0.396633 H -3.738832 -1.822256 1.609609 H -3.320213 -0.529658 2.764867 H -4.923451 -0.563628 1.999445 H -1.282731 -0.305756 1.356054 H -1.786724 -2.382284 0.463849 H -2.537630 -1.806831 -1.006513 H -0.464199 -1.469847 -2.118118 H -0.148241 -2.893467 -1.138577 H 0.813415 -1.428649 0.657803 H 2.074003 -1.139986 -2.115478 H 2.275914 -2.483627 -0.998298 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.406050 -0.187079 -2.948338 1 C 6.0000 0 12.011 8.566048 -1.801298 -2.366466 2 C 6.0000 0 12.011 6.262775 -1.273433 -0.751215 3 C 6.0000 0 12.011 6.800287 -2.336103 1.902685 4 C 6.0000 0 12.011 5.675384 1.564887 -0.621246 5 C 6.0000 0 12.011 3.155097 2.164717 0.658626 6 C 6.0000 0 12.011 0.911902 0.828276 -0.634177 7 C 6.0000 0 12.011 0.473091 1.976216 -3.312367 8 C 6.0000 0 12.011 -1.597138 1.355777 0.609202 9 C 6.0000 0 12.011 -1.959685 3.822126 1.939969 10 C 6.0000 0 12.011 -4.370129 4.000614 3.492926 11 C 6.0000 0 12.011 -6.578870 3.051644 1.931442 12 C 6.0000 0 12.011 -6.350775 0.231914 1.258753 13 C 6.0000 0 12.011 -8.027296 -0.239357 -1.071343 14 C 6.0000 0 12.011 -7.283713 -1.419458 3.454588 15 C 6.0000 0 12.011 -3.575182 -0.486233 0.606255 16 C 6.0000 0 12.011 -3.199490 -3.076432 -0.628144 17 C 6.0000 0 12.011 -0.710381 -3.440008 -2.038493 18 C 6.0000 0 12.011 1.446384 -2.049982 -0.743152 19 C 6.0000 0 12.011 3.994852 -2.634884 -1.970378 20 H 1.0000 0 1.008 10.389879 1.784653 -2.337654 21 H 1.0000 0 1.008 12.020912 -0.792287 -4.078129 22 H 1.0000 0 1.008 8.707194 -3.756038 -3.041937 23 H 1.0000 0 1.008 7.291423 -4.352816 1.792850 24 H 1.0000 0 1.008 5.177247 -2.154527 3.190380 25 H 1.0000 0 1.008 8.411893 -1.339690 2.752412 26 H 1.0000 0 1.008 7.183688 2.552084 0.414847 27 H 1.0000 0 1.008 5.687560 2.348565 -2.551092 28 H 1.0000 0 1.008 2.878170 4.223734 0.630486 29 H 1.0000 0 1.008 3.226679 1.588042 2.660950 30 H 1.0000 0 1.008 0.595784 4.047629 -3.247735 31 H 1.0000 0 1.008 -1.365093 1.454718 -4.126312 32 H 1.0000 0 1.008 1.948713 1.291962 -4.599333 33 H 1.0000 0 1.008 -1.935558 5.261117 0.421437 34 H 1.0000 0 1.008 -0.271947 4.214901 3.083184 35 H 1.0000 0 1.008 -4.162945 2.881195 5.239380 36 H 1.0000 0 1.008 -4.657888 5.964581 4.092598 37 H 1.0000 0 1.008 -6.676326 4.166307 0.172020 38 H 1.0000 0 1.008 -8.382741 3.346231 2.918189 39 H 1.0000 0 1.008 -8.403698 -2.252263 -1.397531 40 H 1.0000 0 1.008 -7.202452 0.583304 -2.795278 41 H 1.0000 0 1.008 -9.860155 0.683203 -0.749528 42 H 1.0000 0 1.008 -7.065369 -3.443564 3.041719 43 H 1.0000 0 1.008 -6.274294 -1.000909 5.224841 44 H 1.0000 0 1.008 -9.303974 -1.065102 3.778403 45 H 1.0000 0 1.008 -2.424010 -0.577794 2.562570 46 H 1.0000 0 1.008 -3.376420 -4.501865 0.876547 47 H 1.0000 0 1.008 -4.795426 -3.414415 -1.902034 48 H 1.0000 0 1.008 -0.877210 -2.777608 -4.002663 49 H 1.0000 0 1.008 -0.280135 -5.467861 -2.151598 50 H 1.0000 0 1.008 1.537132 -2.699756 1.243068 51 H 1.0000 0 1.008 3.919299 -2.154261 -3.997674 52 H 1.0000 0 1.008 4.300854 -4.693375 -1.886509 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331370930674 0.00000000 0.00000000 C 2 1 0 1.514662610848 126.91971802 0.00000000 C 3 2 1 1.539293604823 107.38503647 260.13057297 C 3 2 1 1.535342022890 111.62950265 21.67154574 C 5 3 2 1.529103832509 113.54635612 171.50241354 C 6 5 3 1.541835770992 112.31842763 303.20520045 C 7 6 5 1.559325172508 109.83034514 291.62029673 C 7 6 5 1.507879164780 113.53977016 179.20639384 C 9 7 6 1.495359181424 118.68766501 29.17264447 C 10 9 7 1.520293643272 114.60931506 189.66528899 C 11 10 9 1.516931447466 109.35744733 312.96656834 C 12 11 10 1.538751848546 112.74251729 64.16003279 C 13 12 11 1.539366393372 107.28900794 201.53234575 C 13 12 11 1.535443430743 110.58506783 82.54607759 C 9 7 6 1.430312947147 121.18168027 211.36559137 C 16 9 7 1.531327284042 121.02772196 0.89952964 C 17 16 9 1.526098884144 115.69036335 354.48798351 C 18 17 16 1.521024449564 111.48611644 35.04876641 C 19 18 17 1.528478010382 111.87862171 173.74527542 H 1 2 3 1.092327440250 122.59574100 357.70437771 H 1 2 3 1.090989005648 120.74641823 177.77372767 H 2 1 3 1.096966492922 118.67571112 182.37419160 H 4 3 2 1.099926129960 110.48155193 304.27304141 H 4 3 2 1.100559840163 112.87921346 183.78730234 H 4 3 2 1.098874582381 109.96513055 63.00618304 H 5 3 2 1.100259512325 109.87308045 292.90676868 H 5 3 2 1.102239720005 108.98826499 48.87734396 H 6 5 3 1.099496216744 108.41884972 181.14326931 H 6 5 3 1.103303192655 109.75591987 64.63917093 H 8 7 6 1.098598256496 110.58531327 316.26016601 H 8 7 6 1.099031751010 112.96568924 194.61450594 H 8 7 6 1.097573550315 109.23748200 74.79959237 H 10 9 7 1.107133542800 104.89293077 67.61097651 H 10 9 7 1.098558613235 108.67285666 315.64398365 H 11 10 9 1.103195087204 109.63891653 74.63776106 H 11 10 9 1.097271368971 109.36635228 190.78439160 H 12 11 10 1.103374317041 108.58329472 303.17330090 H 12 11 10 1.099161312007 111.31096368 186.21882542 H 14 13 12 1.097307891995 112.82255216 195.46668525 H 14 13 12 1.101030977063 111.78615358 72.20676242 H 14 13 12 1.099117038828 108.21049498 313.87751948 H 15 13 12 1.099255209014 111.73731853 182.29131256 H 15 13 12 1.100880176158 111.92870623 303.96649559 H 15 13 12 1.098839443499 109.49417485 63.39538946 H 16 9 7 1.202146954882 69.86006564 97.17922895 H 17 16 9 1.100798046722 107.08271592 117.40548658 H 17 16 9 1.095286722499 107.97468230 230.61797681 H 18 17 16 1.100455787379 110.64075099 273.08892086 H 18 17 16 1.098612189843 109.18713378 156.74887866 H 19 18 17 1.106918200111 108.07427886 55.47195837 H 20 19 18 1.103259957862 109.54167812 56.82239482 H 20 19 18 1.102170472299 108.21934556 301.92175609 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515926441637 0.00000000 0.00000000 C 2 1 0 2.862297519793 126.91971802 0.00000000 C 3 2 1 2.908843352812 107.38503647 260.13057297 C 3 2 1 2.901375945164 111.62950265 21.67154574 C 5 3 2 2.889587473772 113.54635612 171.50241354 C 6 5 3 2.913647350658 112.31842763 303.20520045 C 7 6 5 2.946697529769 109.83034514 291.62029673 C 7 6 5 2.849478664481 113.53977016 179.20639384 C 9 7 6 2.825819324735 118.68766501 29.17264447 C 10 9 7 2.872938628926 114.60931506 189.66528899 C 11 10 9 2.866584999643 109.35744733 312.96656834 C 12 11 10 2.907819581817 112.74251729 64.16003279 C 13 12 11 2.908980903235 107.28900794 201.53234575 C 13 12 11 2.901567578232 110.58506783 82.54607759 C 9 7 6 2.702899755910 121.18168027 211.36559137 C 16 9 7 2.893789188241 121.02772196 0.89952964 C 17 16 9 2.883908944316 115.69036335 354.48798351 C 18 17 16 2.874319652675 111.48611644 35.04876641 C 19 18 17 2.888404841344 111.87862171 173.74527542 H 1 2 3 2.064199710640 122.59574100 357.70437771 H 1 2 3 2.061670435793 120.74641823 177.77372767 H 2 1 3 2.072966249711 118.67571112 182.37419160 H 4 3 2 2.078559153168 110.48155193 304.27304141 H 4 3 2 2.079756691900 112.87921346 183.78730234 H 4 3 2 2.076572016227 109.96513055 63.00618304 H 5 3 2 2.079189154537 109.87308045 292.90676868 H 5 3 2 2.082931204739 108.98826499 48.87734396 H 6 5 3 2.077746734929 108.41884972 181.14326931 H 6 5 3 2.084940876799 109.75591987 64.63917093 H 8 7 6 2.076049835980 110.58531327 316.26016601 H 8 7 6 2.076869021892 112.96568924 194.61450594 H 8 7 6 2.074113421932 109.23748200 74.79959237 H 10 9 7 2.092179189570 104.89293077 67.61097651 H 10 9 7 2.075974921074 108.67285666 315.64398365 H 11 10 9 2.084736587102 109.63891653 74.63776106 H 11 10 9 2.073542381948 109.36635228 190.78439160 H 12 11 10 2.085075282410 108.58329472 303.17330090 H 12 11 10 2.077113856695 111.31096368 186.21882542 H 14 13 12 2.073611400460 112.82255216 195.46668525 H 14 13 12 2.080647011612 111.78615358 72.20676242 H 14 13 12 2.077030192511 108.21049498 313.87751948 H 15 13 12 2.077291296323 111.73731853 182.29131256 H 15 13 12 2.080362039201 111.92870623 303.96649559 H 15 13 12 2.076505613363 109.49417485 63.39538946 H 16 9 7 2.271728517455 69.86006564 97.17922895 H 17 16 9 2.080206837060 107.08271592 117.40548658 H 17 16 9 2.069791943643 107.97468230 230.61797681 H 18 17 16 2.079560060634 110.64075099 273.08892086 H 18 17 16 2.076076166191 109.18713378 156.74887866 H 19 18 17 2.091772250862 108.07427886 55.47195837 H 20 19 18 2.084859174880 109.54167812 56.82239482 H 20 19 18 2.082800345541 108.21934556 301.92175609 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19151 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43527 la=0 lb=0: 6652 shell pairs la=1 lb=0: 7315 shell pairs la=1 lb=1: 2045 shell pairs la=2 lb=0: 1946 shell pairs la=2 lb=1: 1049 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.561637131072 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.513e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.033 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554564 Total number of batches ... 8695 Average number of points per batch ... 63 Average number of grid points per atom ... 10463 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57820 Total number of batches ... 484 Average number of points per batch ... 119 Average number of grid points per atom ... 1091 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124963 Total number of batches ... 1004 Average number of points per batch ... 124 Average number of grid points per atom ... 2358 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243057 Total number of batches ... 1923 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7726949619773222 0.00e+00 3.81e-05 2.43e-03 1.12e-02 0.700 5.5 2 -780.7728830912474223 -1.88e-04 3.59e-05 2.34e-03 9.33e-03 0.700 2.0 ***Turning on AO-DIIS*** 3 -780.7730437779923705 -1.61e-04 3.36e-05 2.26e-03 7.46e-03 0.700 1.9 4 -780.7731725767744138 -1.29e-04 9.13e-05 6.17e-03 5.63e-03 0.000 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7735477341602746 -3.75e-04 9.63e-06 5.03e-04 6.53e-04 2.1 *** Restarting incremental Fock matrix formation *** 6 -780.7735517402902587 -4.01e-06 5.74e-06 2.84e-04 1.62e-04 5.5 7 -780.7735525958305516 -8.56e-07 2.87e-06 1.28e-04 5.07e-05 2.7 8 -780.7735527177042059 -1.22e-07 6.67e-07 2.60e-05 4.96e-06 2.4 9 -780.7735527056911451 1.20e-08 3.27e-07 1.27e-05 6.38e-06 2.1 10 -780.7735527087279479 -3.04e-09 7.60e-08 4.32e-06 9.05e-07 1.9 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.679 sec) Old exchange energy : -62.123882779 Eh New exchange energy : -62.123897375 Eh Exchange energy change after final integration : -0.000014596 Eh Total energy after final integration : -780.773567305 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77356730458496 Eh -21245.92889 eV Components: Nuclear Repulsion : 1735.56163713107162 Eh 47227.03312 eV Electronic Energy : -2516.33518983979957 Eh -68472.96161 eV One Electron Energy: -4480.15439986383899 Eh -121911.19907 eV Two Electron Energy: 1963.81921002403942 Eh 53438.23745 eV Virial components: Potential Energy : -1551.96898711961512 Eh -42231.22313 eV Kinetic Energy : 771.19541981503005 Eh 20985.29424 eV Virial Ratio : 2.01241987081802 DFT components: N(Alpha) : 75.999993664915 electrons N(Beta) : 75.999993664915 electrons N(Total) : 151.999987329829 electrons E(XC) : -58.013438098678 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.0368e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.3199e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.6043e-08 Tolerance : 5.0000e-09 Last DIIS Error ... 6.5303e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 9.0491e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.0525e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 37 sec Finished LeanSCF after 40.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 105.3 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1625, 0.0021, -0.0495) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.773567304585 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.5 sec) XC gradient ... done ( 5.2 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000811098 -0.000427091 0.001063563 2 C : -0.000592511 0.000602377 -0.000300564 3 C : 0.000501509 -0.000494117 0.000422151 4 C : 0.000579323 0.000731849 0.000190571 5 C : -0.000609451 -0.000300211 -0.000446993 6 C : 0.000034539 0.000044441 0.000033234 7 C : 0.000008111 -0.000104307 0.000192174 8 C : -0.000102924 -0.000046942 -0.000021109 9 C : -0.000499686 -0.000436758 -0.000116556 10 C : -0.000049819 -0.000252804 0.000149461 11 C : -0.000003524 0.000026603 -0.000061497 12 C : 0.000011453 -0.000049139 -0.000012602 13 C : -0.000041369 0.000012757 -0.000172732 14 C : 0.000017175 0.000091583 0.000012273 15 C : -0.000094248 -0.000006843 -0.000132948 16 C : 0.000812334 0.000544960 0.000857586 17 C : -0.000252269 -0.000323729 0.000304072 18 C : -0.000239221 -0.000042523 -0.000314152 19 C : 0.000014798 0.000017733 0.000084296 20 C : 0.000053790 -0.000238679 -0.000059688 21 H : 0.000029190 -0.000136884 -0.000146102 22 H : 0.000011107 -0.000026173 0.000033630 23 H : -0.000726309 0.000296349 -0.000796313 24 H : -0.000033696 -0.000035448 0.000017607 25 H : 0.000020512 0.000001120 -0.000031879 26 H : 0.000003934 0.000012194 -0.000003816 27 H : -0.000096707 0.000013042 0.000086930 28 H : 0.000009983 -0.000017202 -0.000032528 29 H : -0.000021427 -0.000004775 0.000016438 30 H : 0.000010505 -0.000018539 -0.000008153 31 H : 0.000109299 -0.000010253 -0.000026124 32 H : -0.000043454 0.000088504 0.000047539 33 H : 0.000011799 -0.000008190 0.000008993 34 H : 0.000037904 0.000010129 -0.000030452 35 H : 0.000016927 -0.000017591 -0.000001248 36 H : 0.000043820 0.000007940 0.000010948 37 H : -0.000006148 -0.000006600 0.000020904 38 H : -0.000030006 -0.000033968 -0.000030225 39 H : 0.000019013 -0.000008190 0.000034516 40 H : -0.000017109 0.000001298 0.000009152 41 H : 0.000022521 -0.000003272 0.000001398 42 H : -0.000011573 -0.000014987 -0.000015413 43 H : 0.000052578 -0.000009842 -0.000005251 44 H : -0.000005780 0.000034278 0.000005857 45 H : -0.000008300 -0.000013092 0.000017208 46 H : -0.000196811 0.000409142 -0.000963963 47 H : 0.000371027 0.000090363 0.000095842 48 H : 0.000047584 -0.000158714 0.000007473 49 H : 0.000010257 0.000229177 0.000079393 50 H : 0.000028019 0.000009933 -0.000056212 51 H : -0.000018011 0.000017516 -0.000010454 52 H : 0.000010041 -0.000053177 -0.000018932 53 H : -0.000009796 0.000006752 0.000012697 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0003606788 0.0001658223 0.0002690458 Norm of the Cartesian gradient ... 0.0032597679 RMS gradient ... 0.0002585164 MAX gradient ... 0.0010635634 ------- TIMINGS ------- Total SCF gradient time .... 23.498 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.151 sec ( 0.6%) RI-J Coulomb gradient .... 0.704 sec ( 3.0%) COSX gradient .... 17.484 sec ( 74.4%) XC gradient .... 5.157 sec ( 21.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 108.9 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.773567305 Eh Current gradient norm .... 0.003259768 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002511410 0.000015297 0.001839583 0.002197019 0.002714436 WARNING! Eigenvalue 2 too small, replaced by 0.000100000 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00251141 and components: 1. -0.00004211 2. 0.00040547 3. -0.00026978 4. -0.00013263 5. -0.00138412 6. -0.00274056 7. 0.02482044 8. -0.05069576 9. -0.02917378 10. -0.00080676 11. 0.00186884 12. 0.00123136 13. -0.00466278 14. -0.00589775 15. 0.03614808 16. 0.03099222 17. 0.02288070 18. 0.00321276 19. 0.00070992 20. 0.00389375 21. 0.00139411 22. -0.00075033 23. 0.00001885 24. -0.00003191 25. -0.00014177 26. -0.00014316 27. 0.00004804 28. 0.00006515 29. -0.00019586 30. 0.00053420 31. 0.00052243 32. -0.00115266 33. -0.00140683 34. 0.00048180 35. 0.00094361 36. 0.00481489 37. 0.00608186 38. 0.00026991 39. -0.00022681 40. 0.00069449 41. -0.00002856 42. -0.00015515 43. 0.00095060 44. 0.00057537 45. 0.00128297 46. 0.00055265 47. 0.00017140 48. -0.16531724 49. 0.47856841 50. -0.00271629 51. -0.00141594 52. 0.00067886 53. -0.00000133 54. -0.00254488 55. 0.00063804 56. -0.00017085 57. -0.00039032 58. -0.00022330 59. 0.00061422 60. 0.00059815 61. -0.00007696 62. -0.00049890 63. -0.00148414 64. 0.00158495 65. -0.00173735 66. 0.00135470 67. 0.00087849 68. -0.00062487 69. 0.00093303 70. 0.00001180 71. -0.00092046 72. -0.00076770 73. 0.00050206 74. 0.00023956 75. -0.00054452 76. 0.00004306 77. -0.00343948 78. 0.00156193 79. 0.00190632 80. 0.00076029 81. 0.00071441 82. -0.00005103 83. 0.00502627 84. -0.00161543 85. -0.00430261 86. 0.00027762 87. 0.01691803 88. -0.00768753 89. 0.01359531 90. -0.04965708 91. 0.02343319 92. -0.00098846 93. 0.01225656 94. -0.02323469 95. 0.00608620 96. 0.01150700 97. -0.00267656 98. -0.00355685 99. 0.00895531 100. -0.15820188 101. -0.04877692 102. 0.11355292 103. 0.01031791 104. -0.02216287 105. 0.00822456 106. 0.01708546 107. -0.01929623 108. -0.00988879 109. 0.00341322 110. -0.00333346 111. -0.00861189 112. 0.00496923 113. 0.00227467 114. -0.00007781 115. 0.00048732 116. 0.00130683 117. -0.00264503 118. -0.00174579 119. 0.00513196 120. 0.00224673 121. 0.00330039 122. -0.00620536 123. -0.00299500 124. 0.00060363 125. -0.01154397 126. 0.01626025 127. -0.00449205 128. 0.00297304 129. -0.00371157 130. 0.00001098 131. 0.00587357 132. -0.00267769 133. -0.00174573 134. 0.00216151 135. 0.00112200 136. 0.00055887 137. 0.00769781 138. -0.00189078 139. -0.00181839 140. -0.00543552 141. -0.00196730 142. -0.01165380 143. -0.05097538 144. 0.26364969 145. -0.01108651 146. -0.02782371 147. 0.00117220 148. -0.00297895 149. -0.01292261 150. 0.01919073 151. -0.00473390 152. 0.00125134 153. 0.01319239 154. -0.00549469 155. 0.00394871 156. -0.00759795 157. -0.00385771 158. -0.00108497 159. 0.00182358 160. 0.00630490 161. 0.00697631 162. -0.00238778 163. -0.00687810 164. -0.00489691 165. -0.00175668 166. -0.00319284 167. 0.00085100 168. -0.00078209 169. -0.00302648 170. 0.00724017 171. -0.10544780 172. 0.00018852 173. 0.00047171 174. -0.00021850 175. 0.00087872 176. 0.00315086 177. 0.00557966 178. 0.00171210 179. 0.00493688 180. 0.00379364 181. 0.00505722 182. 0.00482371 183. 0.00326152 184. 0.00295859 185. 0.00452078 186. 0.00349503 187. 0.01074927 188. 0.00994064 189. 0.00963081 190. 0.00800781 191. 0.01268210 192. 0.01156364 193. -0.00452227 194. -0.00290086 195. -0.00017722 196. -0.00358562 197. 0.00144418 198. 0.00075942 199. 0.03285984 200. -0.01044288 201. -0.01552111 202. -0.00864657 203. 0.03793807 204. 0.03973438 205. 0.03631339 206. 0.03621953 207. 0.03456648 208. 0.05031517 209. 0.02056469 210. 0.05022131 211. 0.00990996 212. -0.01025456 213. -0.05161142 214. -0.08188969 215. -0.10205421 216. 0.04018823 217. 0.05270025 218. -0.15590781 219. -0.06584624 220. 0.05957817 221. -0.14902990 222. -0.05896832 223. 0.00700830 224. 0.00316461 225. 0.00000294 226. 0.01105559 227. 0.00721190 228. -0.00404435 229. 0.02781547 230. 0.02412316 231. 0.02148386 232. 0.01965853 233. 0.02599014 234. 0.02229783 235. 0.05378871 236. 0.05130844 237. 0.05859120 238. 0.05605444 239. 0.05357416 240. 0.06085693 241. 0.00362702 242. 0.00619875 243. 0.00777104 244. 0.00038133 245. 0.00295307 246. 0.00452536 247. 0.00831577 248. 0.02299260 249. 0.02376702 250. 0.01596876 251. 0.03064559 252. 0.03142002 253. 0.03068688 254. 0.02419462 255. -0.20333355 256. -0.20982582 257. -0.21803954 258. -0.15022245 259. 0.01876043 260. -0.07364198 261. 0.01598090 262. 0.09599058 263. 0.26497346 264. 0.17257105 265. -0.23841177 266. -0.16644112 267. 0.06851939 268. -0.23122195 269. -0.15925129 270. 0.07570921 271. -0.03112770 272. -0.03996510 273. -0.04412857 274. -0.03249008 275. -0.04132748 276. -0.04549095 277. 0.01913910 278. 0.03134908 279. 0.02912594 280. 0.00884857 281. 0.02105856 282. 0.01883542 283. -0.02461511 284. 0.03267586 285. 0.02727398 286. -0.01321176 287. 0.04407920 288. 0.03867732 289. -0.01663884 290. -0.02517404 291. -0.01840578 292. -0.00660227 293. -0.00505300 294. -0.00330059 295. -0.00840437 296. -0.00685510 297. -0.01903168 298. -0.00510269 299. -0.01726473 300. -0.02579993 301. 0.01813432 302. -0.02453614 303. 0.04885771 304. 0.10369689 Lambda that maximizes along the TS mode: 0.00000085 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00015985 step = 0.00015985 In cycle 2: lambdaN = -0.00063028 step = 0.00047043 In cycle 3: lambdaN = -0.00131543 step = 0.00068516 In cycle 4: lambdaN = -0.00151076 step = 0.00019532 In cycle 5: lambdaN = -0.00151661 step = 0.00000585 In cycle 6: lambdaN = -0.00151661 step = 0.00000000 Lambda that minimizes along all other modes: -0.00151661 Calculated stepsize too large ( 0.7142 > 0.1000). Scaled with 0.1400. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0057353933 Transforming coordinates: Iter 0: RMS(Cart)= 0.0159219704 RMS(Int)= 0.0057372309 done Storing new coordinates .... done The predicted energy change is .... -0.000205050 Previously predicted energy change .... 0.000372852 Actually observed energy change .... -0.000225237 Ratio of predicted to observed change .... 0.604093002 New trust radius .... 0.100000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002252373 0.0000050000 NO RMS gradient 0.0001620798 0.0001000000 NO MAX gradient 0.0010288997 0.0003000000 NO RMS step 0.0057353933 0.0020000000 NO MAX step 0.0388783151 0.0040000000 NO ........................................................ Max(Bonds) 0.0047 Max(Angles) 0.27 Max(Dihed) 2.23 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3314 0.000023 0.0001 1.3314 2. B(C 2,C 1) 1.5147 -0.000352 -0.0004 1.5143 3. B(C 3,C 2) 1.5393 0.000005 -0.0001 1.5392 4. B(C 4,C 2) 1.5353 -0.000134 -0.0004 1.5350 5. B(C 5,C 4) 1.5291 -0.000045 -0.0001 1.5290 6. B(C 6,C 5) 1.5418 -0.000010 0.0001 1.5419 7. B(C 7,C 6) 1.5593 0.000002 0.0000 1.5593 8. B(C 8,C 6) 1.5079 -0.000113 -0.0003 1.5075 9. B(C 9,C 8) 1.4954 -0.000151 -0.0004 1.4950 10. B(C 10,C 9) 1.5203 -0.000039 -0.0000 1.5203 11. B(C 11,C 10) 1.5169 0.000005 0.0000 1.5169 12. B(C 12,C 11) 1.5388 -0.000109 -0.0000 1.5387 13. B(C 13,C 12) 1.5394 -0.000023 -0.0001 1.5392 14. B(C 14,C 12) 1.5354 -0.000075 0.0001 1.5355 15. B(C 15,C 8) 1.4303 -0.000417 0.0004 1.4307 16. B(C 15,C 12) 1.5559 0.000008 0.0005 1.5565 17. B(C 16,C 15) 1.5313 0.000169 -0.0000 1.5313 18. B(C 17,C 16) 1.5261 -0.000102 0.0003 1.5264 19. B(C 18,C 17) 1.5210 -0.000019 -0.0000 1.5210 20. B(C 18,C 6) 1.5502 -0.000106 0.0002 1.5504 21. B(C 19,C 18) 1.5285 0.000029 0.0001 1.5286 22. B(C 19,C 2) 1.5413 0.000108 0.0001 1.5414 23. B(H 20,C 0) 1.0923 -0.000174 -0.0000 1.0923 24. B(H 21,C 0) 1.0910 -0.000002 -0.0000 1.0910 25. B(H 22,C 1) 1.0970 -0.000069 0.0000 1.0970 26. B(H 23,C 3) 1.0999 0.000028 0.0000 1.0999 27. B(H 24,C 3) 1.1006 -0.000036 -0.0000 1.1005 28. B(H 25,C 3) 1.0989 0.000005 0.0000 1.0989 29. B(H 26,C 4) 1.1003 -0.000020 0.0001 1.1003 30. B(H 27,C 4) 1.1022 0.000022 0.0000 1.1023 31. B(H 28,C 5) 1.0995 -0.000003 0.0000 1.0995 32. B(H 29,C 5) 1.1033 -0.000001 -0.0000 1.1033 33. B(H 30,C 7) 1.0986 -0.000003 0.0000 1.0986 34. B(H 31,C 7) 1.0990 -0.000004 -0.0000 1.0990 35. B(H 32,C 7) 1.0976 0.000005 0.0000 1.0976 36. B(H 33,C 9) 1.1071 0.000028 0.0001 1.1072 37. B(H 34,C 9) 1.0986 0.000011 0.0000 1.0986 38. B(H 35,C 10) 1.1032 0.000011 -0.0000 1.1032 39. B(H 36,C 10) 1.0973 0.000000 0.0000 1.0973 40. B(H 37,C 11) 1.1034 0.000008 0.0000 1.1034 41. B(H 38,C 11) 1.0992 -0.000001 0.0000 1.0992 42. B(H 39,C 13) 1.0973 -0.000002 0.0000 1.0973 43. B(H 40,C 13) 1.1010 0.000008 -0.0000 1.1010 44. B(H 41,C 13) 1.0991 0.000002 0.0000 1.0991 45. B(H 42,C 14) 1.0993 0.000017 -0.0000 1.0992 46. B(H 43,C 14) 1.1009 0.000007 -0.0000 1.1009 47. B(H 44,C 14) 1.0988 0.000009 0.0000 1.0988 48. B(H 45,C 15) 1.2021 -0.000605 -0.0010 1.2011 49. B(H 45,C 8) 1.5188 -0.000627 0.0047 1.5236 0.48 50. B(H 46,C 16) 1.1008 -0.000026 -0.0001 1.1007 51. B(H 47,C 16) 1.0953 -0.000014 0.0000 1.0953 52. B(H 48,C 17) 1.1005 -0.000001 -0.0000 1.1004 53. B(H 49,C 17) 1.0986 -0.000002 -0.0000 1.0986 54. B(H 50,C 18) 1.1069 -0.000017 -0.0000 1.1069 55. B(H 51,C 19) 1.1033 0.000007 -0.0000 1.1032 56. B(H 52,C 19) 1.1022 -0.000008 -0.0000 1.1022 57. A(H 20,C 0,H 21) 116.66 -0.000037 -0.00 116.65 58. A(C 1,C 0,H 21) 120.75 -0.000074 -0.02 120.73 59. A(C 1,C 0,H 20) 122.60 0.000111 0.02 122.62 60. A(C 2,C 1,H 22) 114.37 -0.000563 -0.07 114.30 61. A(C 0,C 1,C 2) 126.92 0.000755 0.06 126.98 62. A(C 0,C 1,H 22) 118.68 -0.000191 0.01 118.69 63. A(C 4,C 2,C 19) 108.57 -0.000133 -0.00 108.56 64. A(C 3,C 2,C 4) 110.73 -0.000157 0.03 110.76 65. A(C 1,C 2,C 4) 111.63 0.000408 0.03 111.66 66. A(C 1,C 2,C 3) 107.39 -0.000231 -0.03 107.36 67. A(C 3,C 2,C 19) 110.79 0.000328 -0.02 110.77 68. A(C 1,C 2,C 19) 107.71 -0.000207 -0.01 107.70 69. A(H 24,C 3,H 25) 108.08 0.000008 -0.01 108.07 70. A(H 23,C 3,H 25) 107.69 0.000014 0.01 107.69 71. A(H 23,C 3,H 24) 107.57 -0.000014 -0.01 107.56 72. A(C 2,C 3,H 23) 110.48 0.000027 -0.00 110.48 73. A(C 2,C 3,H 25) 109.97 -0.000005 0.02 109.98 74. A(C 2,C 3,H 24) 112.88 -0.000029 -0.00 112.88 75. A(C 5,C 4,H 26) 108.27 -0.000072 0.05 108.32 76. A(C 2,C 4,H 27) 108.99 -0.000042 0.00 108.99 77. A(C 2,C 4,C 5) 113.55 0.000148 -0.02 113.52 78. A(C 2,C 4,H 26) 109.87 -0.000046 -0.01 109.86 79. A(C 5,C 4,H 27) 109.72 0.000013 -0.02 109.70 80. A(H 26,C 4,H 27) 106.19 -0.000010 0.01 106.19 81. A(C 6,C 5,H 28) 110.24 -0.000031 -0.01 110.23 82. A(C 4,C 5,C 6) 112.32 -0.000064 0.02 112.34 83. A(C 4,C 5,H 28) 108.42 0.000046 0.01 108.43 84. A(C 4,C 5,H 29) 109.76 0.000018 -0.02 109.74 85. A(C 6,C 5,H 29) 109.01 0.000012 -0.00 109.00 86. A(H 28,C 5,H 29) 106.96 0.000024 -0.00 106.95 87. A(C 5,C 6,C 18) 109.07 -0.000015 0.03 109.10 88. A(C 7,C 6,C 18) 112.09 -0.000006 -0.01 112.08 89. A(C 8,C 6,C 18) 111.02 0.000044 -0.03 110.99 90. A(C 7,C 6,C 8) 101.15 -0.000055 0.02 101.17 91. A(C 5,C 6,C 8) 113.54 0.000033 -0.02 113.52 92. A(C 5,C 6,C 7) 109.83 -0.000003 0.01 109.84 93. A(H 30,C 7,H 32) 107.84 0.000001 0.01 107.86 94. A(C 6,C 7,H 32) 109.24 -0.000025 -0.02 109.22 95. A(H 30,C 7,H 31) 108.36 -0.000001 0.01 108.37 96. A(C 6,C 7,H 31) 112.97 0.000005 -0.00 112.96 97. A(C 6,C 7,H 30) 110.59 0.000006 0.00 110.59 98. A(H 31,C 7,H 32) 107.68 0.000013 0.00 107.68 99. A(C 6,C 8,C 15) 121.18 0.000025 -0.02 121.16 100. A(C 15,C 8,H 45) 48.00 -0.000066 -0.15 47.85 101. A(C 9,C 8,H 45) 103.33 -0.000035 0.12 103.45 102. A(C 6,C 8,H 45) 115.21 0.000015 -0.07 115.14 103. A(C 6,C 8,C 9) 118.69 0.000002 0.01 118.70 104. A(C 9,C 8,C 15) 120.09 -0.000030 0.01 120.10 105. A(C 8,C 9,C 10) 114.61 0.000048 0.04 114.65 106. A(C 10,C 9,H 34) 111.88 0.000007 0.02 111.90 107. A(H 33,C 9,H 34) 105.08 0.000001 -0.02 105.06 108. A(C 8,C 9,H 34) 108.67 -0.000031 0.02 108.70 109. A(C 10,C 9,H 33) 111.06 0.000002 -0.00 111.06 110. A(C 8,C 9,H 33) 104.89 -0.000034 -0.06 104.83 111. A(C 9,C 10,C 11) 109.36 -0.000039 0.01 109.37 112. A(C 11,C 10,H 36) 111.36 0.000018 -0.00 111.36 113. A(H 35,C 10,H 36) 106.27 -0.000018 0.00 106.27 114. A(C 9,C 10,H 36) 109.37 0.000028 -0.01 109.36 115. A(C 11,C 10,H 35) 110.80 0.000039 -0.00 110.80 116. A(C 9,C 10,H 35) 109.64 -0.000027 -0.00 109.64 117. A(C 10,C 11,C 12) 112.74 -0.000069 -0.00 112.74 118. A(H 37,C 11,H 38) 106.53 0.000011 -0.00 106.53 119. A(C 12,C 11,H 38) 108.39 0.000011 -0.00 108.39 120. A(C 10,C 11,H 38) 111.31 0.000013 -0.01 111.30 121. A(C 12,C 11,H 37) 109.08 -0.000012 0.00 109.08 122. A(C 10,C 11,H 37) 108.58 0.000049 0.01 108.59 123. A(C 11,C 12,C 14) 110.59 0.000020 -0.02 110.56 124. A(C 11,C 12,C 13) 107.29 -0.000007 0.00 107.29 125. A(C 14,C 12,C 15) 109.42 0.000004 -0.00 109.42 126. A(C 13,C 12,C 15) 109.07 0.000014 0.06 109.13 127. A(C 11,C 12,C 15) 111.24 -0.000020 -0.02 111.22 128. A(C 13,C 12,C 14) 109.19 -0.000012 -0.02 109.17 129. A(H 39,C 13,H 41) 107.18 -0.000019 0.01 107.19 130. A(H 40,C 13,H 41) 107.61 -0.000000 0.00 107.61 131. A(C 12,C 13,H 41) 108.21 0.000035 0.00 108.21 132. A(H 39,C 13,H 40) 108.99 0.000010 0.00 108.99 133. A(C 12,C 13,H 40) 111.79 -0.000032 0.01 111.79 134. A(C 12,C 13,H 39) 112.82 0.000007 -0.02 112.81 135. A(H 43,C 14,H 44) 107.76 0.000003 -0.00 107.76 136. A(H 42,C 14,H 44) 107.43 -0.000001 -0.01 107.42 137. A(C 12,C 14,H 44) 109.49 0.000043 -0.00 109.49 138. A(H 42,C 14,H 43) 108.31 0.000020 -0.01 108.31 139. A(C 12,C 14,H 43) 111.93 -0.000023 0.01 111.94 140. A(C 12,C 14,H 42) 111.74 -0.000041 0.01 111.74 141. A(C 16,C 15,H 45) 105.40 0.000017 0.04 105.43 142. A(C 12,C 15,C 16) 115.84 -0.000124 -0.03 115.81 143. A(C 12,C 15,H 45) 107.28 0.000088 -0.11 107.17 144. A(C 8,C 15,H 45) 69.86 -0.000033 0.27 70.13 0.26 145. A(C 8,C 15,C 16) 121.03 0.000041 -0.00 121.03 146. A(C 8,C 15,C 12) 121.61 0.000074 -0.02 121.59 147. A(H 46,C 16,H 47) 105.53 0.000040 -0.01 105.52 148. A(C 15,C 16,C 17) 115.69 -0.000060 0.08 115.77 149. A(C 17,C 16,H 47) 110.12 -0.000060 -0.06 110.05 150. A(C 15,C 16,H 47) 107.97 0.000064 -0.04 107.93 151. A(C 17,C 16,H 46) 109.92 -0.000043 0.05 109.97 152. A(C 15,C 16,H 46) 107.08 0.000072 -0.02 107.06 153. A(C 16,C 17,C 18) 111.49 -0.000077 0.11 111.59 154. A(C 18,C 17,H 49) 109.96 0.000011 -0.02 109.94 155. A(C 16,C 17,H 49) 109.19 0.000019 0.01 109.19 156. A(C 18,C 17,H 48) 109.38 0.000035 -0.05 109.32 157. A(H 48,C 17,H 49) 106.04 -0.000005 -0.02 106.02 158. A(C 16,C 17,H 48) 110.64 0.000021 -0.02 110.62 159. A(C 6,C 18,C 17) 110.79 0.000004 0.00 110.80 160. A(C 19,C 18,H 50) 107.59 0.000022 0.02 107.62 161. A(C 17,C 18,H 50) 108.07 -0.000002 0.04 108.12 162. A(C 6,C 18,H 50) 106.13 -0.000042 0.01 106.14 163. A(C 17,C 18,C 19) 111.88 -0.000030 -0.06 111.81 164. A(C 6,C 18,C 19) 112.07 0.000047 -0.00 112.07 165. A(H 51,C 19,H 52) 105.80 -0.000000 0.01 105.81 166. A(C 18,C 19,H 52) 108.22 -0.000036 -0.00 108.22 167. A(C 2,C 19,H 52) 109.31 -0.000014 0.02 109.34 168. A(C 18,C 19,H 51) 109.54 0.000042 -0.01 109.53 169. A(C 2,C 19,H 51) 109.12 -0.000006 -0.02 109.10 170. A(C 2,C 19,C 18) 114.49 0.000013 -0.00 114.49 171. A(C 8,H 45,C 15) 62.14 0.000099 -0.12 62.02 172. D(H 22,C 1,C 0,H 20) -179.92 -0.000073 0.05 -179.87 173. D(C 2,C 1,C 0,H 21) 177.77 -0.000024 0.10 177.88 174. D(H 22,C 1,C 0,H 21) 0.15 -0.000049 0.01 0.16 175. D(C 2,C 1,C 0,H 20) -2.30 -0.000049 0.14 -2.15 176. D(C 3,C 2,C 1,C 0) -99.87 0.001000 -2.23 -102.10 177. D(C 4,C 2,C 1,H 22) -160.62 0.000933 -2.10 -162.72 178. D(C 19,C 2,C 1,C 0) 140.76 0.000849 -2.18 138.58 179. D(C 4,C 2,C 1,C 0) 21.67 0.000903 -2.19 19.48 180. D(C 3,C 2,C 1,H 22) 77.84 0.001029 -2.14 75.71 181. D(H 24,C 3,C 2,C 19) -58.84 -0.000053 -0.03 -58.87 182. D(H 24,C 3,C 2,C 4) 61.68 -0.000107 -0.03 61.65 183. D(H 23,C 3,C 2,C 4) -177.83 -0.000125 -0.05 -177.88 184. D(H 23,C 3,C 2,C 1) -55.73 0.000133 -0.01 -55.74 185. D(H 24,C 3,C 2,C 1) -176.21 0.000151 0.01 -176.20 186. D(H 23,C 3,C 2,C 19) 61.65 -0.000072 -0.05 61.60 187. D(H 26,C 4,C 2,C 19) 174.33 0.000022 0.11 174.44 188. D(C 5,C 4,C 2,C 1) 171.50 -0.000048 0.08 171.58 189. D(H 26,C 4,C 2,C 3) 52.49 -0.000200 0.13 52.62 190. D(H 26,C 4,C 2,C 1) -67.09 -0.000073 0.12 -66.97 191. D(C 5,C 4,C 2,C 19) 52.93 0.000047 0.08 53.00 192. D(C 5,C 4,C 2,C 3) -68.91 -0.000175 0.09 -68.82 193. D(H 28,C 5,C 4,H 27) -56.63 0.000016 -0.05 -56.68 194. D(H 28,C 5,C 4,H 26) 58.84 -0.000029 -0.02 58.82 195. D(C 6,C 5,C 4,H 27) 65.43 -0.000033 -0.04 65.39 196. D(H 28,C 5,C 4,C 2) -178.86 -0.000042 -0.02 -178.88 197. D(C 6,C 5,C 4,H 26) -179.09 -0.000078 -0.02 -179.11 198. D(C 6,C 5,C 4,C 2) -56.79 -0.000091 -0.01 -56.81 199. D(C 8,C 6,C 5,C 4) 179.21 0.000034 -0.09 179.11 200. D(C 7,C 6,C 5,H 29) 169.76 -0.000005 -0.06 169.70 201. D(C 7,C 6,C 5,C 4) -68.38 -0.000016 -0.07 -68.45 202. D(C 7,C 6,C 5,H 28) 52.64 -0.000022 -0.05 52.59 203. D(C 8,C 6,C 5,H 29) 57.35 0.000046 -0.09 57.26 204. D(C 8,C 6,C 5,H 28) -59.77 0.000028 -0.07 -59.84 205. D(H 31,C 7,C 6,C 8) -45.13 0.000064 -0.15 -45.29 206. D(H 31,C 7,C 6,C 5) -165.39 0.000056 -0.15 -165.54 207. D(H 30,C 7,C 6,C 18) -165.15 0.000089 -0.18 -165.34 208. D(H 30,C 7,C 6,C 8) 76.51 0.000071 -0.15 76.36 209. D(H 31,C 7,C 6,C 18) 73.20 0.000082 -0.19 73.01 210. D(H 30,C 7,C 6,C 5) -43.74 0.000063 -0.15 -43.88 211. D(C 15,C 8,C 6,C 7) 93.78 0.000093 -0.18 93.60 212. D(C 15,C 8,C 6,C 5) -148.63 0.000072 -0.17 -148.80 213. D(C 9,C 8,C 6,C 18) 152.49 0.000008 -0.24 152.24 214. D(C 9,C 8,C 6,C 7) -88.41 -0.000010 -0.26 -88.67 215. D(C 9,C 8,C 6,C 5) 29.17 -0.000030 -0.25 28.93 216. D(C 15,C 8,C 6,C 18) -25.32 0.000111 -0.17 -25.49 217. D(H 33,C 9,C 8,H 45) -163.44 0.000003 0.03 -163.41 218. D(H 33,C 9,C 8,C 15) -114.56 -0.000089 -0.07 -114.63 219. D(H 33,C 9,C 8,C 6) 67.61 0.000012 0.01 67.62 220. D(C 10,C 9,C 8,H 45) -41.39 0.000010 0.01 -41.38 221. D(C 10,C 9,C 8,C 15) 7.50 -0.000081 -0.09 7.40 222. D(C 10,C 9,C 8,C 6) -170.33 0.000019 -0.02 -170.35 223. D(H 35,C 10,C 9,H 33) -166.73 0.000003 0.05 -166.67 224. D(H 35,C 10,C 9,C 8) 74.64 0.000012 0.11 74.75 225. D(C 11,C 10,C 9,H 34) -171.33 0.000005 0.03 -171.29 226. D(C 11,C 10,C 9,H 33) 71.60 -0.000003 0.05 71.66 227. D(C 11,C 10,C 9,C 8) -47.03 0.000007 0.11 -46.92 228. D(H 35,C 10,C 9,H 34) -49.66 0.000010 0.03 -49.62 229. D(H 37,C 11,C 10,H 35) -177.79 0.000032 -0.00 -177.80 230. D(H 37,C 11,C 10,C 9) -56.83 -0.000002 -0.00 -56.83 231. D(H 37,C 11,C 10,H 36) 64.15 0.000018 -0.00 64.15 232. D(C 12,C 11,C 10,H 36) -174.86 -0.000007 0.01 -174.85 233. D(C 12,C 11,C 10,H 35) -56.81 0.000007 0.01 -56.80 234. D(C 12,C 11,C 10,C 9) 64.16 -0.000027 0.01 64.17 235. D(C 14,C 12,C 11,H 38) -41.14 0.000045 -0.15 -41.29 236. D(C 14,C 12,C 11,H 37) -156.75 0.000033 -0.15 -156.90 237. D(C 14,C 12,C 11,C 10) 82.55 0.000023 -0.16 82.38 238. D(C 13,C 12,C 11,H 38) 77.84 0.000038 -0.19 77.66 239. D(C 13,C 12,C 11,H 37) -37.76 0.000026 -0.19 -37.95 240. D(C 13,C 12,C 11,C 10) -158.47 0.000016 -0.20 -158.67 241. D(H 40,C 13,C 12,C 15) -48.39 0.000019 -0.09 -48.48 242. D(H 40,C 13,C 12,C 14) -167.91 0.000013 -0.11 -168.02 243. D(H 40,C 13,C 12,C 11) 72.21 -0.000001 -0.07 72.13 244. D(H 39,C 13,C 12,C 15) 74.87 0.000013 -0.10 74.77 245. D(H 39,C 13,C 12,C 14) -44.65 0.000006 -0.12 -44.77 246. D(H 39,C 13,C 12,C 11) -164.53 -0.000007 -0.08 -164.61 247. D(H 43,C 14,C 12,C 15) 66.83 0.000007 -0.05 66.78 248. D(H 43,C 14,C 12,C 13) -173.86 0.000019 0.01 -173.85 249. D(H 43,C 14,C 12,C 11) -56.03 0.000015 -0.01 -56.05 250. D(H 42,C 14,C 12,C 15) -54.84 0.000027 -0.06 -54.90 251. D(H 42,C 14,C 12,C 13) 64.46 0.000039 0.00 64.47 252. D(H 42,C 14,C 12,C 11) -177.71 0.000035 -0.02 -177.73 253. D(C 16,C 15,C 12,C 14) 70.04 -0.000067 0.40 70.44 254. D(C 16,C 15,C 12,C 13) -49.34 -0.000063 0.39 -48.94 255. D(C 8,C 15,C 12,C 14) -123.91 -0.000099 0.20 -123.71 256. D(C 8,C 15,C 12,C 13) 116.71 -0.000096 0.19 116.90 257. D(C 8,C 15,C 12,C 11) -1.43 -0.000084 0.16 -1.28 258. D(C 16,C 15,C 8,H 45) -96.28 0.000011 -0.19 -96.47 259. D(C 16,C 15,C 8,C 9) -176.88 0.000082 -0.26 -177.14 260. D(C 16,C 15,C 8,C 6) 0.90 -0.000021 -0.34 0.56 261. D(C 16,C 15,C 12,C 11) -167.48 -0.000051 0.36 -167.12 262. D(C 12,C 15,C 8,H 45) 98.39 0.000067 0.02 98.41 263. D(C 12,C 15,C 8,C 9) 17.79 0.000139 -0.05 17.74 0.26 264. D(C 12,C 15,C 8,C 6) -164.43 0.000036 -0.12 -164.56 265. D(H 46,C 16,C 15,H 45) 41.95 -0.000156 0.58 42.53 266. D(H 46,C 16,C 15,C 12) -76.46 -0.000207 0.71 -75.75 267. D(H 46,C 16,C 15,C 8) 117.41 -0.000180 0.91 118.32 268. D(C 17,C 16,C 15,H 45) -80.97 -0.000115 0.48 -80.49 269. D(C 17,C 16,C 15,C 12) 160.63 -0.000166 0.61 161.24 270. D(C 17,C 16,C 15,C 8) -5.51 -0.000139 0.81 -4.70 271. D(H 48,C 17,C 16,H 47) 35.83 0.000138 -0.77 35.06 272. D(H 48,C 17,C 16,H 46) 151.68 0.000127 -0.79 150.89 273. D(H 48,C 17,C 16,C 15) -86.91 0.000145 -0.73 -87.64 274. D(C 18,C 17,C 16,H 47) 157.79 0.000144 -0.78 157.01 275. D(C 18,C 17,C 16,H 46) -86.36 0.000133 -0.80 -87.16 276. D(C 18,C 17,C 16,C 15) 35.05 0.000152 -0.74 34.31 277. D(C 19,C 18,C 17,H 49) 52.50 -0.000076 0.26 52.75 278. D(C 19,C 18,C 17,H 48) -63.57 -0.000096 0.33 -63.24 279. D(C 19,C 18,C 17,C 16) 173.75 -0.000095 0.32 174.06 280. D(C 6,C 18,C 17,H 49) 178.34 -0.000034 0.21 178.55 281. D(C 6,C 18,C 17,H 48) 62.28 -0.000054 0.27 62.55 282. D(C 6,C 18,C 17,C 16) -60.41 -0.000053 0.27 -60.14 283. D(C 19,C 18,C 6,C 8) -179.37 -0.000056 0.12 -179.25 284. D(C 19,C 18,C 6,C 7) 68.32 -0.000011 0.12 68.44 285. D(C 19,C 18,C 6,C 5) -53.53 0.000007 0.10 -53.43 286. D(C 17,C 18,C 6,C 8) 54.89 -0.000055 0.20 55.09 287. D(C 17,C 18,C 6,C 7) -57.42 -0.000010 0.21 -57.21 288. D(C 17,C 18,C 6,C 5) -179.27 0.000008 0.18 -179.08 289. D(C 2,C 19,C 18,H 50) -61.69 0.000006 -0.06 -61.75 290. D(C 2,C 19,C 18,C 17) 179.75 0.000011 -0.09 179.66 291. D(C 2,C 19,C 18,C 6) 54.60 -0.000007 -0.04 54.56 292. D(H 51,C 19,C 2,C 4) 70.87 0.000127 -0.09 70.78 293. D(H 51,C 19,C 2,C 3) -167.34 0.000052 -0.07 -167.41 294. D(H 51,C 19,C 2,C 1) -50.16 -0.000166 -0.12 -50.28 295. D(C 18,C 19,C 2,C 4) -52.29 0.000066 -0.07 -52.35 296. D(C 18,C 19,C 2,C 3) 69.51 -0.000008 -0.05 69.46 297. D(H 51,C 19,C 18,C 6) -68.32 -0.000041 -0.01 -68.33 298. D(C 18,C 19,C 2,C 1) -173.31 -0.000227 -0.10 -173.41 299. D(H 51,C 19,C 18,H 50) 175.38 -0.000029 -0.03 175.35 300. D(H 51,C 19,C 18,C 17) 56.82 -0.000023 -0.06 56.76 301. D(C 8,H 45,C 15,C 16) 117.94 0.000036 0.02 117.95 302. D(C 8,H 45,C 15,C 12) -118.07 -0.000053 -0.05 -118.12 303. D(C 15,H 45,C 8,C 9) 118.69 0.000005 -0.06 118.63 304. D(C 15,H 45,C 8,C 6) -110.25 -0.000010 0.01 -110.25 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 8.421 %) Internal coordinates : 0.000 s ( 0.177 %) B/P matrices and projection : 0.012 s (43.972 %) Hessian update/contruction : 0.002 s ( 6.308 %) Making the step : 0.007 s (27.544 %) Converting the step to Cartesian: 0.001 s ( 2.876 %) Storing new data : 0.000 s ( 0.193 %) Checking convergence : 0.000 s ( 0.174 %) Final printing : 0.003 s (10.328 %) Total time : 0.026 s Time for energy+gradient : 73.008 s Time for complete geometry iter : 73.237 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 39 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.491517 -0.094127 -1.582037 C 4.536157 -0.956490 -1.240987 C 3.315391 -0.674279 -0.390560 C 3.595545 -1.234877 1.015310 C 3.005118 0.827611 -0.325414 C 1.670556 1.146304 0.349327 C 0.484068 0.438198 -0.335004 C 0.252392 1.044363 -1.752894 C -0.843591 0.717258 0.322379 C -1.034350 2.019985 1.030554 C -2.310611 2.114557 1.851175 C -3.479272 1.614833 1.023159 C -3.359956 0.123059 0.665370 C -4.250176 -0.124871 -0.565594 C -3.852057 -0.751340 1.827752 C -1.891245 -0.257115 0.317664 C -1.695215 -1.623516 -0.345186 C -0.372476 -1.820358 -1.081143 C 0.766503 -1.085197 -0.391472 C 2.116580 -1.395361 -1.037716 H 5.465167 0.958690 -1.292247 H 6.348762 -0.417374 -2.174398 H 4.628872 -2.000392 -1.565190 H 3.854218 -2.302499 0.959411 H 2.734968 -1.136928 1.694242 H 4.447660 -0.707966 1.466790 H 3.803198 1.350768 0.222367 H 3.012471 1.240088 -1.347570 H 1.523965 2.235866 0.332602 H 1.707119 0.842831 1.409421 H 0.314374 2.140693 -1.719155 H -0.718926 0.765519 -2.184909 H 1.035336 0.683774 -2.432378 H -1.019566 2.783313 0.228627 H -0.141397 2.225414 1.636584 H -2.202458 1.520754 2.774561 H -2.462016 3.153566 2.169839 H -3.529591 2.205979 0.092840 H -4.434021 1.771074 1.544889 H -4.448772 -1.190007 -0.739317 H -3.816537 0.312297 -1.478330 H -5.220053 0.362194 -0.391893 H -3.737961 -1.822397 1.608301 H -3.315993 -0.531152 2.763733 H -4.920644 -0.563073 2.001328 H -1.285120 -0.314292 1.353044 H -1.803281 -2.383595 0.443632 H -2.534154 -1.789919 -1.029458 H -0.452722 -1.472823 -2.122146 H -0.146265 -2.893984 -1.136530 H 0.811435 -1.428910 0.659746 H 2.078928 -1.141470 -2.110691 H 2.278124 -2.484677 -0.992427 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.377464 -0.177875 -2.989616 1 C 6.0000 0 12.011 8.572095 -1.807504 -2.345125 2 C 6.0000 0 12.011 6.265182 -1.274203 -0.738051 3 C 6.0000 0 12.011 6.794596 -2.333579 1.918657 4 C 6.0000 0 12.011 5.678851 1.563958 -0.614943 5 C 6.0000 0 12.011 3.156894 2.166201 0.660133 6 C 6.0000 0 12.011 0.914756 0.828074 -0.633067 7 C 6.0000 0 12.011 0.476951 1.973559 -3.312489 8 C 6.0000 0 12.011 -1.594156 1.355421 0.609208 9 C 6.0000 0 12.011 -1.954638 3.817219 1.947464 10 C 6.0000 0 12.011 -4.366423 3.995933 3.498213 11 C 6.0000 0 12.011 -6.574871 3.051592 1.933490 12 C 6.0000 0 12.011 -6.349396 0.232547 1.257366 13 C 6.0000 0 12.011 -8.031669 -0.235971 -1.068817 14 C 6.0000 0 12.011 -7.279333 -1.419827 3.453951 15 C 6.0000 0 12.011 -3.573935 -0.485877 0.600299 16 C 6.0000 0 12.011 -3.203492 -3.068001 -0.652308 17 C 6.0000 0 12.011 -0.703878 -3.439979 -2.043064 18 C 6.0000 0 12.011 1.448482 -2.050725 -0.739775 19 C 6.0000 0 12.011 3.999756 -2.636850 -1.960999 20 H 1.0000 0 1.008 10.327668 1.811662 -2.441992 21 H 1.0000 0 1.008 11.997422 -0.788722 -4.109017 22 H 1.0000 0 1.008 8.747300 -3.780194 -2.957781 23 H 1.0000 0 1.008 7.283416 -4.351092 1.813024 24 H 1.0000 0 1.008 5.168340 -2.148483 3.201654 25 H 1.0000 0 1.008 8.404859 -1.337863 2.771832 26 H 1.0000 0 1.008 7.187004 2.552581 0.420213 27 H 1.0000 0 1.008 5.692744 2.343427 -2.546539 28 H 1.0000 0 1.008 2.879877 4.225174 0.628526 29 H 1.0000 0 1.008 3.225988 1.592719 2.663420 30 H 1.0000 0 1.008 0.594081 4.045323 -3.248732 31 H 1.0000 0 1.008 -1.358573 1.446622 -4.128879 32 H 1.0000 0 1.008 1.956501 1.292146 -4.596528 33 H 1.0000 0 1.008 -1.926700 5.259700 0.432042 34 H 1.0000 0 1.008 -0.267201 4.205423 3.092696 35 H 1.0000 0 1.008 -4.162042 2.873809 5.243160 36 H 1.0000 0 1.008 -4.652537 5.959376 4.100401 37 H 1.0000 0 1.008 -6.669960 4.168696 0.175442 38 H 1.0000 0 1.008 -8.379086 3.346844 2.919417 39 H 1.0000 0 1.008 -8.406961 -2.248786 -1.397108 40 H 1.0000 0 1.008 -7.212209 0.590156 -2.793639 41 H 1.0000 0 1.008 -9.864471 0.684447 -0.740570 42 H 1.0000 0 1.008 -7.063723 -3.443831 3.039249 43 H 1.0000 0 1.008 -6.266318 -1.003732 5.222698 44 H 1.0000 0 1.008 -9.298670 -1.064053 3.781961 45 H 1.0000 0 1.008 -2.428525 -0.593926 2.556883 46 H 1.0000 0 1.008 -3.407707 -4.504341 0.838342 47 H 1.0000 0 1.008 -4.788857 -3.382456 -1.945394 48 H 1.0000 0 1.008 -0.855521 -2.783231 -4.010274 49 H 1.0000 0 1.008 -0.276402 -5.468838 -2.147730 50 H 1.0000 0 1.008 1.533391 -2.700248 1.246738 51 H 1.0000 0 1.008 3.928605 -2.157066 -3.988627 52 H 1.0000 0 1.008 4.305031 -4.695359 -1.875416 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331426598974 0.00000000 0.00000000 C 2 1 0 1.514311233370 126.98453218 0.00000000 C 3 2 1 1.539228706379 107.35763603 257.90304651 C 3 2 1 1.534987793797 111.66190815 19.48030315 C 5 3 2 1.529018405346 113.52139651 171.58431926 C 6 5 3 1.541907403223 112.33728188 303.19342103 C 7 6 5 1.559333016309 109.83837768 291.54654315 C 7 6 5 1.507549515120 113.52382824 179.11131351 C 9 7 6 1.494991255920 118.70084621 28.92637795 C 10 9 7 1.520265341569 114.64675501 189.64860872 C 11 10 9 1.516938171898 109.36726574 313.07605287 C 12 11 10 1.538713733049 112.74083256 64.16850155 C 13 12 11 1.539230965057 107.29363693 201.33130936 C 13 12 11 1.535536004775 110.56082098 82.38204215 C 9 7 6 1.430735530835 121.15604939 211.19635047 C 16 9 7 1.531290531352 121.02304664 0.55913076 C 17 16 9 1.526439271887 115.76659205 355.30080782 C 18 17 16 1.520980842684 111.59003672 34.31139478 C 19 18 17 1.528573931077 111.81561367 174.06443530 H 1 2 3 1.092289837155 122.61715162 357.84565836 H 1 2 3 1.090985647904 120.72976652 177.87802482 H 2 1 3 1.097012539245 118.68509895 182.28213703 H 4 3 2 1.099933110905 110.48083689 304.26376351 H 4 3 2 1.100516655836 112.87544587 183.79538482 H 4 3 2 1.098894341952 109.98383326 63.01748136 H 5 3 2 1.100313269998 109.86021979 293.02782113 H 5 3 2 1.102268295726 108.99192791 48.99935963 H 6 5 3 1.099505923675 108.43331851 181.12323251 H 6 5 3 1.103282453453 109.74038021 64.62447821 H 8 7 6 1.098599253884 110.58660918 316.11497202 H 8 7 6 1.099021266449 112.96165353 194.46455251 H 8 7 6 1.097599361754 109.22144478 74.65827815 H 10 9 7 1.107237437495 104.83012860 67.61699781 H 10 9 7 1.098562180969 108.69626748 315.69784476 H 11 10 9 1.103150471841 109.63557747 74.74823536 H 11 10 9 1.097274230395 109.36000697 190.89172275 H 12 11 10 1.103394537748 108.59445288 303.17226931 H 12 11 10 1.099163002864 111.30104882 186.21752391 H 14 13 12 1.097330813876 112.80693008 195.38630408 H 14 13 12 1.101020848758 111.79116413 72.13370663 H 14 13 12 1.099119960193 108.21494622 313.79793046 H 15 13 12 1.099244667581 111.74350186 182.27280739 H 15 13 12 1.100866550690 111.94133641 303.95470639 H 15 13 12 1.098840702600 109.49128112 63.38432650 H 16 9 7 1.201111201215 70.12674000 97.03266317 H 17 16 9 1.100741324599 107.06082389 118.31478226 H 17 16 9 1.095324840632 107.93476393 231.48935172 H 18 17 16 1.100412197583 110.62134626 272.36283073 H 18 17 16 1.098595532942 109.19368716 156.05402491 H 19 18 17 1.106894974431 108.11581917 55.77314397 H 20 19 18 1.103246737883 109.53218152 56.76318281 H 20 19 18 1.102160097703 108.21775756 301.86172662 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.516031639480 0.00000000 0.00000000 C 2 1 0 2.861633512590 126.98453218 0.00000000 C 3 2 1 2.908720712526 107.35763603 257.90304651 C 3 2 1 2.900706549189 111.66190815 19.48030315 C 5 3 2 2.889426039829 113.52139651 171.58431926 C 6 5 3 2.913782715957 112.33728188 303.19342103 C 7 6 5 2.946712352405 109.83837768 291.54654315 C 7 6 5 2.848855716903 113.52382824 179.11131351 C 9 7 6 2.825124046296 118.70084621 28.92637795 C 10 9 7 2.872885146457 114.64675501 189.64860872 C 11 10 9 2.866597706978 109.36726574 313.07605287 C 12 11 10 2.907747553965 112.74083256 64.16850155 C 13 12 11 2.908724980808 107.29363693 201.33130936 C 13 12 11 2.901742517801 110.56082098 82.38204215 C 9 7 6 2.703698323348 121.15604939 211.19635047 C 16 9 7 2.893719735722 121.02304664 0.55913076 C 17 16 9 2.884552183928 115.76659205 355.30080782 C 18 17 16 2.874237247614 111.59003672 34.31139478 C 19 18 17 2.888586105188 111.81561367 174.06443530 H 1 2 3 2.064128651088 122.61715162 357.84565836 H 1 2 3 2.061664090578 120.72976652 177.87802482 H 2 1 3 2.073053264650 118.68509895 182.28213703 H 4 3 2 2.078572345243 110.48083689 304.26376351 H 4 3 2 2.079675085348 112.87544587 183.79538482 H 4 3 2 2.076609356404 109.98383326 63.01748136 H 5 3 2 2.079290741816 109.86021979 293.02782113 H 5 3 2 2.082985205027 108.99192791 48.99935963 H 6 5 3 2.077765078369 108.43331851 181.12323251 H 6 5 3 2.084901685387 109.74038021 64.62447821 H 8 7 6 2.076051720771 110.58660918 316.11497202 H 8 7 6 2.076849208944 112.96165353 194.46455251 H 8 7 6 2.074162198482 109.22144478 74.65827815 H 10 9 7 2.092375522090 104.83012860 67.61699781 H 10 9 7 2.075981663115 108.69626748 315.69784476 H 11 10 9 2.084652276286 109.63557747 74.74823536 H 11 10 9 2.073547789256 109.36000697 190.89172275 H 12 11 10 2.085113494008 108.59445288 303.17226931 H 12 11 10 2.077117051951 111.30104882 186.21752391 H 14 13 12 2.073654716539 112.80693008 195.38630408 H 14 13 12 2.080627871891 111.79116413 72.13370663 H 14 13 12 2.077035713091 108.21494622 313.79793046 H 15 13 12 2.077271375902 111.74350186 182.27280739 H 15 13 12 2.080336290799 111.94133641 303.95470639 H 15 13 12 2.076507992719 109.49128112 63.38432650 H 16 9 7 2.269771226681 70.12674000 97.03266317 H 17 16 9 2.080099647782 107.06082389 118.31478226 H 17 16 9 2.069863976475 107.93476393 231.48935172 H 18 17 16 2.079477687858 110.62134626 272.36283073 H 18 17 16 2.076044689209 109.19368716 156.05402491 H 19 18 17 2.091728360689 108.11581917 55.77314397 H 20 19 18 2.084834192741 109.53218152 56.76318281 H 20 19 18 2.082780740395 108.21775756 301.86172662 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19156 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43522 la=0 lb=0: 6654 shell pairs la=1 lb=0: 7318 shell pairs la=1 lb=1: 2046 shell pairs la=2 lb=0: 1946 shell pairs la=2 lb=1: 1048 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.648197025717 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.481e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554573 Total number of batches ... 8694 Average number of points per batch ... 63 Average number of grid points per atom ... 10464 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57806 Total number of batches ... 483 Average number of points per batch ... 119 Average number of grid points per atom ... 1091 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124960 Total number of batches ... 1003 Average number of points per batch ... 124 Average number of grid points per atom ... 2358 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243040 Total number of batches ... 1924 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7729738108073434 0.00e+00 3.79e-05 2.32e-03 1.05e-02 0.700 7.2 2 -780.7731472985637993 -1.73e-04 3.54e-05 2.23e-03 8.71e-03 0.700 2.3 ***Turning on AO-DIIS*** 3 -780.7732950970016645 -1.48e-04 3.29e-05 2.15e-03 6.97e-03 0.700 2.2 4 -780.7734133020312584 -1.18e-04 8.89e-05 5.85e-03 5.26e-03 0.000 2.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7737563848695572 -3.43e-04 9.17e-06 4.74e-04 6.16e-04 2.5 *** Restarting incremental Fock matrix formation *** 6 -780.7737599099204999 -3.53e-06 5.51e-06 2.67e-04 1.62e-04 7.2 7 -780.7737606869804949 -7.77e-07 2.76e-06 1.21e-04 5.06e-05 3.2 8 -780.7737608039437873 -1.17e-07 6.70e-07 2.76e-05 3.83e-06 2.9 9 -780.7737607956610191 8.28e-09 3.22e-07 1.32e-05 3.95e-06 2.4 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.707 sec) Old exchange energy : -62.123815789 Eh New exchange energy : -62.123825889 Eh Exchange energy change after final integration : -0.000010099 Eh Total energy after final integration : -780.773770895 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77377089512061 Eh -21245.93443 eV Components: Nuclear Repulsion : 1735.64819702571731 Eh 47229.38854 eV Electronic Energy : -2516.42195782137833 Eh -68475.32269 eV One Electron Energy: -4480.32660304708043 Eh -121915.88495 eV Two Electron Energy: 1963.90464522570210 Eh 53440.56226 eV Virial components: Potential Energy : -1551.96842520047539 Eh -42231.20784 eV Kinetic Energy : 771.19465430535490 Eh 20985.27341 eV Virial Ratio : 2.01242113976839 DFT components: N(Alpha) : 75.999995981333 electrons N(Beta) : 75.999995981333 electrons N(Total) : 151.999991962665 electrons E(XC) : -58.013409063166 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -8.2828e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3177e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.2210e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 6.1640e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.9488e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.3327e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 41 sec Finished LeanSCF after 44.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 105.5 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1631, 0.0022, -0.0491) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.773770895121 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.7 sec) XC gradient ... done ( 5.1 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000818331 -0.000284046 0.000969185 2 C : -0.000642062 0.000479484 -0.000320318 3 C : 0.000469350 -0.000438568 0.000410819 4 C : 0.000524871 0.000660238 0.000174851 5 C : -0.000541227 -0.000263040 -0.000410617 6 C : 0.000029241 0.000036894 0.000033056 7 C : 0.000006049 -0.000097358 0.000157343 8 C : -0.000087528 -0.000045021 -0.000019889 9 C : -0.000424674 -0.000392800 -0.000084382 10 C : -0.000047368 -0.000216293 0.000124637 11 C : 0.000002263 0.000025697 -0.000053152 12 C : 0.000009563 -0.000043033 -0.000009892 13 C : -0.000041892 0.000015719 -0.000153045 14 C : 0.000022742 0.000089996 0.000004731 15 C : -0.000091233 -0.000015170 -0.000119155 16 C : 0.000699552 0.000497078 0.000689546 17 C : -0.000228176 -0.000313231 0.000312095 18 C : -0.000230184 -0.000035804 -0.000320831 19 C : 0.000019290 0.000010793 0.000079280 20 C : 0.000045853 -0.000221060 -0.000034662 21 H : 0.000023876 -0.000120374 -0.000137267 22 H : 0.000015076 -0.000025437 0.000035269 23 H : -0.000670205 0.000222099 -0.000723458 24 H : -0.000025509 -0.000033492 0.000018927 25 H : 0.000015793 -0.000004201 -0.000029576 26 H : 0.000002326 0.000011294 -0.000007045 27 H : -0.000096109 0.000011689 0.000087730 28 H : 0.000019195 -0.000014170 -0.000030870 29 H : -0.000020425 -0.000004819 0.000016765 30 H : 0.000009838 -0.000015226 -0.000006378 31 H : 0.000100686 -0.000010253 -0.000026702 32 H : -0.000041684 0.000081568 0.000043321 33 H : 0.000007870 -0.000004598 0.000007250 34 H : 0.000032627 0.000005799 -0.000026983 35 H : 0.000010918 -0.000015626 -0.000003116 36 H : 0.000035102 0.000002924 0.000010106 37 H : -0.000006649 -0.000005983 0.000019120 38 H : -0.000030941 -0.000030612 -0.000027353 39 H : 0.000017599 -0.000009049 0.000033423 40 H : -0.000023760 0.000005845 0.000013996 41 H : 0.000021949 -0.000007018 -0.000000154 42 H : -0.000011606 -0.000011587 -0.000014162 43 H : 0.000045589 -0.000010431 -0.000003562 44 H : -0.000002185 0.000033327 0.000006195 45 H : -0.000007271 -0.000009989 0.000014740 46 H : -0.000172146 0.000365025 -0.000832280 47 H : 0.000364318 0.000090267 0.000107046 48 H : 0.000044823 -0.000162539 0.000012078 49 H : 0.000014760 0.000232122 0.000080990 50 H : 0.000024942 0.000009517 -0.000054057 51 H : -0.000015254 0.000015193 -0.000008983 52 H : 0.000011881 -0.000050836 -0.000017466 53 H : -0.000008184 0.000009097 0.000012854 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0003709161 0.0001805587 0.0002900464 Norm of the Cartesian gradient ... 0.0029497869 RMS gradient ... 0.0002339333 MAX gradient ... 0.0009691852 ------- TIMINGS ------- Total SCF gradient time .... 23.710 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.151 sec ( 0.6%) RI-J Coulomb gradient .... 0.688 sec ( 2.9%) COSX gradient .... 17.750 sec ( 74.9%) XC gradient .... 5.119 sec ( 21.6%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.0 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.773770895 Eh Current gradient norm .... 0.002949787 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.100 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002512163 -0.000123395 0.002170585 0.002198364 0.002720649 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00251216 and components: 1. -0.00007864 2. 0.00041814 3. -0.00028035 4. -0.00014278 5. -0.00139706 6. -0.00273743 7. 0.02481685 8. -0.05073665 9. -0.02922230 10. -0.00081114 11. 0.00187131 12. 0.00122740 13. -0.00468168 14. -0.00588911 15. 0.03617916 16. 0.03104566 17. 0.02286700 18. 0.00326591 19. 0.00070995 20. 0.00392272 21. 0.00141307 22. -0.00075069 23. 0.00001852 24. -0.00003312 25. -0.00014516 26. -0.00014574 27. 0.00004414 28. 0.00006889 29. -0.00019475 30. 0.00053224 31. 0.00052496 32. -0.00115754 33. -0.00140567 34. 0.00047962 35. 0.00094846 36. 0.00483128 37. 0.00608432 38. 0.00026208 39. -0.00022660 40. 0.00069682 41. -0.00002879 42. -0.00015006 43. 0.00094881 44. 0.00057402 45. 0.00127942 46. 0.00054903 47. 0.00017138 48. -0.16546096 49. 0.47906021 50. -0.00272543 51. -0.00141022 52. 0.00067381 53. -0.00000339 54. -0.00254689 55. 0.00064019 56. -0.00016828 57. -0.00039948 58. -0.00021299 59. 0.00061305 60. 0.00063300 61. -0.00010121 62. -0.00050638 63. -0.00153151 64. 0.00160734 65. -0.00175835 66. 0.00137244 67. 0.00088006 68. -0.00059753 69. 0.00091868 70. 0.00001338 71. -0.00091691 72. -0.00078161 73. 0.00051714 74. 0.00024707 75. -0.00049834 76. 0.00004287 77. -0.00347330 78. 0.00156694 79. 0.00188895 80. 0.00076284 81. 0.00069438 82. -0.00004076 83. 0.00504661 84. -0.00163468 85. -0.00429748 86. 0.00028060 87. 0.01696762 88. -0.00770325 89. 0.01353645 90. -0.04961609 91. 0.02341530 92. -0.00098969 93. 0.01227197 94. -0.02325409 95. 0.00609405 96. 0.01150398 97. -0.00268332 98. -0.00354945 99. 0.00891377 100. -0.15835332 101. -0.04860065 102. 0.11341852 103. 0.01033190 104. -0.02213897 105. 0.00826743 106. 0.01710783 107. -0.01932721 108. -0.00985664 109. 0.00341400 110. -0.00341295 111. -0.00859252 112. 0.00496654 113. 0.00227659 114. -0.00008878 115. 0.00049078 116. 0.00129459 117. -0.00264457 118. -0.00174511 119. 0.00513486 120. 0.00223042 121. 0.00330079 122. -0.00619331 123. -0.00302024 124. 0.00061557 125. -0.01154801 126. 0.01633383 127. -0.00451382 128. 0.00293967 129. -0.00369915 130. 0.00001633 131. 0.00587756 132. -0.00267846 133. -0.00174324 134. 0.00213979 135. 0.00111313 136. 0.00054734 137. 0.00770102 138. -0.00190042 139. -0.00179589 140. -0.00543306 141. -0.00190651 142. -0.01169042 143. -0.05108091 144. 0.26392043 145. -0.01109278 146. -0.02783739 147. 0.00116400 148. -0.00288209 149. -0.01300641 150. 0.01913322 151. -0.00466237 152. 0.00122321 153. 0.01333748 154. -0.00552726 155. 0.00396929 156. -0.00767760 157. -0.00388244 158. -0.00112334 159. 0.00181450 160. 0.00633149 161. 0.00703831 162. -0.00237931 163. -0.00696063 164. -0.00489337 165. -0.00174895 166. -0.00319212 167. 0.00088150 168. -0.00080596 169. -0.00305214 170. 0.00725109 171. -0.10556711 172. 0.00025541 173. 0.00059885 174. -0.00020805 175. 0.00106230 176. 0.00255046 177. 0.00511666 178. 0.00108517 179. 0.00436301 180. 0.00330412 181. 0.00500260 182. 0.00472530 183. 0.00316291 184. 0.00285909 185. 0.00442148 186. 0.00344021 187. 0.01095504 188. 0.01009758 189. 0.00985149 190. 0.00820467 191. 0.01284795 192. 0.01174440 193. -0.00462188 194. -0.00298117 195. -0.00028123 196. -0.00364870 197. 0.00135948 198. 0.00069195 199. 0.03271267 200. -0.01053655 201. -0.01562882 202. -0.00873539 203. 0.03780493 204. 0.03960609 205. 0.03617393 206. 0.03607932 207. 0.03437773 208. 0.05017880 209. 0.02037287 210. 0.05008419 211. 0.00961090 212. -0.01053878 213. -0.05198552 214. -0.08228534 215. -0.10243503 216. 0.03991072 217. 0.05271500 218. -0.15597637 219. -0.06581758 220. 0.05956324 221. -0.14912814 222. -0.05896934 223. 0.00709619 224. 0.00332566 225. 0.00005792 226. 0.01113463 227. 0.00736410 228. -0.00398052 229. 0.02779478 230. 0.02410210 231. 0.02146025 232. 0.01964407 233. 0.02597859 234. 0.02228591 235. 0.05359987 236. 0.05111700 237. 0.05838394 238. 0.05581834 239. 0.05333547 240. 0.06060241 241. 0.00343385 242. 0.00598649 243. 0.00760063 244. 0.00017267 245. 0.00272531 246. 0.00433945 247. 0.00827314 248. 0.02301707 249. 0.02377104 250. 0.01592070 251. 0.03066463 252. 0.03141860 253. 0.03121233 254. 0.02471880 255. -0.20304899 256. -0.20954251 257. -0.21780393 258. -0.15044941 259. 0.01839736 260. -0.07410319 261. 0.01645739 262. 0.09602147 263. 0.26486824 264. 0.17236769 265. -0.23745138 266. -0.16537049 267. 0.06983072 268. -0.23039925 269. -0.15831837 270. 0.07688285 271. -0.03225344 272. -0.04110800 273. -0.04518142 274. -0.03364436 275. -0.04249892 276. -0.04657234 277. 0.01950008 278. 0.03180363 279. 0.02958744 280. 0.00914508 281. 0.02144863 282. 0.01923244 283. -0.02441737 284. 0.03286750 285. 0.02744316 286. -0.01290103 287. 0.04438384 288. 0.03895950 289. -0.01672523 290. -0.02530502 291. -0.01846372 292. -0.00676425 293. -0.00521724 294. -0.00342609 295. -0.00852315 296. -0.00697613 297. -0.01904537 298. -0.00518498 299. -0.01730688 300. -0.02588667 301. 0.01814826 302. -0.02458798 303. 0.04876338 304. 0.10367010 Lambda that maximizes along the TS mode: 0.00000044 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00016421 step = -0.04995918 In cycle 2: lambdaN = -0.00021092 step = 0.00004670 In cycle 3: lambdaN = -0.00032176 step = 0.00011084 In cycle 4: lambdaN = -0.00059432 step = 0.00027256 In cycle 5: lambdaN = -0.00107063 step = 0.00047631 In cycle 6: lambdaN = -0.00131543 step = 0.00024479 In cycle 7: lambdaN = -0.00133235 step = 0.00001693 In cycle 8: lambdaN = -0.00133241 step = 0.00000005 In cycle 9: lambdaN = -0.00133241 step = 0.00000000 Lambda that minimizes along all other modes: -0.00133241 Calculated stepsize too large ( 0.7327 > 0.1000). Scaled with 0.1365. The final length of the internal step .... 0.1000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0057353933 Transforming coordinates: Iter 0: RMS(Cart)= 0.0155490765 RMS(Int)= 0.0057367037 done Storing new coordinates .... done The predicted energy change is .... -0.000176038 Previously predicted energy change .... -0.000205050 Actually observed energy change .... -0.000203591 Ratio of predicted to observed change .... 0.992883468 New trust radius .... 0.150000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002035905 0.0000050000 NO RMS gradient 0.0001469557 0.0001000000 NO MAX gradient 0.0009242361 0.0003000000 NO RMS step 0.0057353933 0.0020000000 NO MAX step 0.0328473433 0.0040000000 NO ........................................................ Max(Bonds) 0.0053 Max(Angles) 0.30 Max(Dihed) 1.88 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3314 0.000113 -0.0000 1.3314 2. B(C 2,C 1) 1.5143 -0.000319 -0.0002 1.5141 3. B(C 3,C 2) 1.5392 0.000008 -0.0001 1.5392 4. B(C 4,C 2) 1.5350 -0.000115 -0.0003 1.5347 5. B(C 5,C 4) 1.5290 -0.000037 -0.0001 1.5289 6. B(C 6,C 5) 1.5419 -0.000003 0.0001 1.5420 7. B(C 7,C 6) 1.5593 0.000006 -0.0000 1.5593 8. B(C 8,C 6) 1.5075 -0.000094 -0.0004 1.5072 9. B(C 9,C 8) 1.4950 -0.000132 -0.0004 1.4945 10. B(C 10,C 9) 1.5203 -0.000034 -0.0000 1.5202 11. B(C 11,C 10) 1.5169 0.000003 0.0000 1.5169 12. B(C 12,C 11) 1.5387 -0.000099 -0.0001 1.5387 13. B(C 13,C 12) 1.5392 -0.000019 -0.0002 1.5391 14. B(C 14,C 12) 1.5355 -0.000061 0.0001 1.5356 15. B(C 15,C 8) 1.4307 -0.000357 0.0004 1.4312 16. B(C 15,C 12) 1.5565 0.000023 0.0006 1.5570 17. B(C 16,C 15) 1.5313 0.000153 -0.0001 1.5312 18. B(C 17,C 16) 1.5264 -0.000093 0.0004 1.5269 19. B(C 18,C 17) 1.5210 -0.000024 -0.0000 1.5209 20. B(C 18,C 6) 1.5504 -0.000098 0.0002 1.5506 21. B(C 19,C 18) 1.5286 0.000018 0.0001 1.5287 22. B(C 19,C 2) 1.5414 0.000085 0.0001 1.5415 23. B(H 20,C 0) 1.0923 -0.000153 -0.0000 1.0923 24. B(H 21,C 0) 1.0910 -0.000000 -0.0000 1.0910 25. B(H 22,C 1) 1.0970 -0.000054 0.0000 1.0970 26. B(H 23,C 3) 1.0999 0.000028 -0.0000 1.0999 27. B(H 24,C 3) 1.1005 -0.000031 -0.0000 1.1005 28. B(H 25,C 3) 1.0989 0.000002 0.0000 1.0989 29. B(H 26,C 4) 1.1003 -0.000020 0.0000 1.1004 30. B(H 27,C 4) 1.1023 0.000022 0.0000 1.1023 31. B(H 28,C 5) 1.0995 -0.000003 0.0000 1.0995 32. B(H 29,C 5) 1.1033 0.000000 -0.0000 1.1033 33. B(H 30,C 7) 1.0986 -0.000004 0.0000 1.0986 34. B(H 31,C 7) 1.0990 -0.000003 -0.0000 1.0990 35. B(H 32,C 7) 1.0976 0.000002 0.0000 1.0976 36. B(H 33,C 9) 1.1072 0.000022 0.0001 1.1074 37. B(H 34,C 9) 1.0986 0.000006 0.0000 1.0986 38. B(H 35,C 10) 1.1032 0.000012 -0.0001 1.1031 39. B(H 36,C 10) 1.0973 0.000000 0.0000 1.0973 40. B(H 37,C 11) 1.1034 0.000007 0.0000 1.1034 41. B(H 38,C 11) 1.0992 -0.000001 0.0000 1.0992 42. B(H 39,C 13) 1.0973 -0.000006 0.0000 1.0974 43. B(H 40,C 13) 1.1010 0.000008 -0.0000 1.1010 44. B(H 41,C 13) 1.0991 0.000004 -0.0000 1.0991 45. B(H 42,C 14) 1.0992 0.000016 -0.0000 1.0992 46. B(H 43,C 14) 1.1009 0.000009 -0.0000 1.1008 47. B(H 44,C 14) 1.0988 0.000008 0.0000 1.0988 48. B(H 45,C 15) 1.2011 -0.000521 -0.0013 1.1998 49. B(H 45,C 8) 1.5236 -0.000553 0.0053 1.5289 0.48 50. B(H 46,C 16) 1.1007 -0.000024 -0.0001 1.1007 51. B(H 47,C 16) 1.0953 -0.000016 0.0001 1.0954 52. B(H 48,C 17) 1.1004 -0.000002 -0.0001 1.1004 53. B(H 49,C 17) 1.0986 -0.000003 -0.0000 1.0986 54. B(H 50,C 18) 1.1069 -0.000015 -0.0000 1.1069 55. B(H 51,C 19) 1.1032 0.000006 -0.0000 1.1032 56. B(H 52,C 19) 1.1022 -0.000010 -0.0000 1.1022 57. A(H 20,C 0,H 21) 116.65 -0.000034 -0.01 116.65 58. A(C 1,C 0,H 21) 120.73 -0.000070 -0.01 120.72 59. A(C 1,C 0,H 20) 122.62 0.000104 0.02 122.63 60. A(C 2,C 1,H 22) 114.30 -0.000518 -0.05 114.25 61. A(C 0,C 1,C 2) 126.98 0.000684 0.04 127.03 62. A(C 0,C 1,H 22) 118.69 -0.000165 0.01 118.69 63. A(C 4,C 2,C 19) 108.56 -0.000115 -0.02 108.55 64. A(C 3,C 2,C 4) 110.76 -0.000139 0.03 110.78 65. A(C 1,C 2,C 4) 111.66 0.000369 0.02 111.68 66. A(C 1,C 2,C 3) 107.36 -0.000205 -0.02 107.34 67. A(C 3,C 2,C 19) 110.77 0.000290 -0.02 110.76 68. A(C 1,C 2,C 19) 107.70 -0.000192 -0.00 107.70 69. A(H 24,C 3,H 25) 108.07 0.000009 -0.01 108.06 70. A(H 23,C 3,H 25) 107.69 0.000013 0.01 107.70 71. A(H 23,C 3,H 24) 107.56 -0.000015 -0.01 107.55 72. A(C 2,C 3,H 23) 110.48 0.000030 -0.00 110.48 73. A(C 2,C 3,H 25) 109.98 -0.000009 0.02 110.00 74. A(C 2,C 3,H 24) 112.88 -0.000026 -0.00 112.87 75. A(C 5,C 4,H 26) 108.32 -0.000067 0.05 108.37 76. A(C 2,C 4,H 27) 108.99 -0.000043 0.00 108.99 77. A(C 2,C 4,C 5) 113.52 0.000129 -0.03 113.49 78. A(C 2,C 4,H 26) 109.86 -0.000038 -0.01 109.85 79. A(C 5,C 4,H 27) 109.70 0.000025 -0.02 109.68 80. A(H 26,C 4,H 27) 106.19 -0.000016 0.00 106.20 81. A(C 6,C 5,H 28) 110.23 -0.000026 -0.01 110.21 82. A(C 4,C 5,C 6) 112.34 -0.000058 0.02 112.36 83. A(C 4,C 5,H 28) 108.43 0.000041 0.02 108.45 84. A(C 4,C 5,H 29) 109.74 0.000016 -0.02 109.72 85. A(C 6,C 5,H 29) 109.00 0.000012 -0.00 109.00 86. A(H 28,C 5,H 29) 106.95 0.000018 -0.00 106.95 87. A(C 5,C 6,C 18) 109.10 -0.000018 0.04 109.14 88. A(C 7,C 6,C 18) 112.08 -0.000005 -0.01 112.07 89. A(C 8,C 6,C 18) 110.99 0.000041 -0.05 110.94 90. A(C 7,C 6,C 8) 101.17 -0.000052 0.03 101.20 91. A(C 5,C 6,C 8) 113.52 0.000030 -0.02 113.50 92. A(C 5,C 6,C 7) 109.84 0.000002 0.01 109.85 93. A(H 30,C 7,H 32) 107.86 -0.000002 0.01 107.87 94. A(C 6,C 7,H 32) 109.22 -0.000018 -0.02 109.20 95. A(H 30,C 7,H 31) 108.37 -0.000002 0.01 108.38 96. A(C 6,C 7,H 31) 112.96 0.000004 -0.00 112.96 97. A(C 6,C 7,H 30) 110.59 0.000009 -0.00 110.59 98. A(H 31,C 7,H 32) 107.68 0.000010 0.01 107.69 99. A(C 6,C 8,C 15) 121.16 0.000021 -0.03 121.12 100. A(C 15,C 8,H 45) 47.85 -0.000055 -0.17 47.68 101. A(C 9,C 8,H 45) 103.45 -0.000036 0.16 103.61 102. A(C 6,C 8,H 45) 115.14 0.000015 -0.10 115.04 103. A(C 6,C 8,C 9) 118.70 0.000004 0.01 118.71 104. A(C 9,C 8,C 15) 120.10 -0.000029 0.02 120.12 105. A(C 8,C 9,C 10) 114.65 0.000045 0.05 114.69 106. A(C 10,C 9,H 34) 111.90 0.000004 0.02 111.92 107. A(H 33,C 9,H 34) 105.06 0.000003 -0.03 105.03 108. A(C 8,C 9,H 34) 108.70 -0.000029 0.03 108.73 109. A(C 10,C 9,H 33) 111.06 0.000002 0.00 111.06 110. A(C 8,C 9,H 33) 104.83 -0.000030 -0.08 104.75 111. A(C 9,C 10,C 11) 109.37 -0.000034 0.01 109.38 112. A(C 11,C 10,H 36) 111.36 0.000015 -0.00 111.35 113. A(H 35,C 10,H 36) 106.27 -0.000016 0.00 106.27 114. A(C 9,C 10,H 36) 109.36 0.000025 -0.01 109.35 115. A(C 11,C 10,H 35) 110.80 0.000032 -0.00 110.80 116. A(C 9,C 10,H 35) 109.64 -0.000022 -0.01 109.63 117. A(C 10,C 11,C 12) 112.74 -0.000058 -0.00 112.74 118. A(H 37,C 11,H 38) 106.53 0.000010 -0.00 106.53 119. A(C 12,C 11,H 38) 108.39 0.000007 -0.00 108.39 120. A(C 10,C 11,H 38) 111.30 0.000011 -0.01 111.29 121. A(C 12,C 11,H 37) 109.08 -0.000011 0.00 109.08 122. A(C 10,C 11,H 37) 108.59 0.000045 0.01 108.61 123. A(C 11,C 12,C 14) 110.56 0.000016 -0.03 110.53 124. A(C 11,C 12,C 13) 107.29 -0.000012 0.01 107.30 125. A(C 14,C 12,C 15) 109.42 0.000004 -0.00 109.41 126. A(C 13,C 12,C 15) 109.13 0.000017 0.08 109.21 127. A(C 11,C 12,C 15) 111.22 -0.000017 -0.02 111.19 128. A(C 13,C 12,C 14) 109.17 -0.000008 -0.03 109.14 129. A(H 39,C 13,H 41) 107.19 -0.000017 0.01 107.19 130. A(H 40,C 13,H 41) 107.61 -0.000004 0.00 107.62 131. A(C 12,C 13,H 41) 108.21 0.000031 0.00 108.22 132. A(H 39,C 13,H 40) 108.99 0.000010 0.00 108.99 133. A(C 12,C 13,H 40) 111.79 -0.000029 0.01 111.80 134. A(C 12,C 13,H 39) 112.81 0.000010 -0.02 112.79 135. A(H 43,C 14,H 44) 107.76 0.000003 -0.01 107.75 136. A(H 42,C 14,H 44) 107.42 0.000001 -0.01 107.41 137. A(C 12,C 14,H 44) 109.49 0.000036 -0.00 109.49 138. A(H 42,C 14,H 43) 108.31 0.000019 -0.01 108.30 139. A(C 12,C 14,H 43) 111.94 -0.000026 0.02 111.96 140. A(C 12,C 14,H 42) 111.74 -0.000032 0.01 111.75 141. A(C 16,C 15,H 45) 105.43 0.000011 0.05 105.48 142. A(C 12,C 15,C 16) 115.81 -0.000097 -0.03 115.78 143. A(C 12,C 15,H 45) 107.17 0.000077 -0.13 107.05 144. A(C 8,C 15,H 45) 70.13 -0.000035 0.30 70.43 0.26 145. A(C 8,C 15,C 16) 121.02 0.000030 -0.00 121.02 146. A(C 8,C 15,C 12) 121.59 0.000061 -0.02 121.58 147. A(H 46,C 16,H 47) 105.52 0.000036 -0.01 105.51 148. A(C 15,C 16,C 17) 115.77 -0.000050 0.10 115.87 149. A(C 17,C 16,H 47) 110.06 -0.000056 -0.08 109.97 150. A(C 15,C 16,H 47) 107.93 0.000058 -0.06 107.88 151. A(C 17,C 16,H 46) 109.97 -0.000040 0.06 110.03 152. A(C 15,C 16,H 46) 107.06 0.000064 -0.03 107.03 153. A(C 16,C 17,C 18) 111.59 -0.000069 0.14 111.73 154. A(C 18,C 17,H 49) 109.94 0.000012 -0.03 109.91 155. A(C 16,C 17,H 49) 109.19 0.000013 0.01 109.20 156. A(C 18,C 17,H 48) 109.32 0.000032 -0.07 109.25 157. A(H 48,C 17,H 49) 106.02 -0.000006 -0.03 105.99 158. A(C 16,C 17,H 48) 110.62 0.000021 -0.03 110.59 159. A(C 6,C 18,C 17) 110.80 0.000005 -0.00 110.80 160. A(C 19,C 18,H 50) 107.62 0.000018 0.03 107.65 161. A(C 17,C 18,H 50) 108.12 -0.000002 0.06 108.17 162. A(C 6,C 18,H 50) 106.14 -0.000037 0.01 106.15 163. A(C 17,C 18,C 19) 111.82 -0.000029 -0.08 111.73 164. A(C 6,C 18,C 19) 112.07 0.000044 -0.00 112.06 165. A(H 51,C 19,H 52) 105.81 0.000001 0.01 105.81 166. A(C 18,C 19,H 52) 108.22 -0.000033 -0.00 108.22 167. A(C 2,C 19,H 52) 109.34 -0.000016 0.03 109.36 168. A(C 18,C 19,H 51) 109.53 0.000037 -0.02 109.51 169. A(C 2,C 19,H 51) 109.10 -0.000004 -0.02 109.08 170. A(C 2,C 19,C 18) 114.49 0.000014 0.01 114.49 171. A(C 8,H 45,C 15) 62.02 0.000090 -0.14 61.89 172. D(H 22,C 1,C 0,H 20) -179.87 -0.000071 0.06 -179.82 173. D(C 2,C 1,C 0,H 21) 177.88 -0.000032 0.11 177.99 174. D(H 22,C 1,C 0,H 21) 0.16 -0.000045 0.01 0.17 175. D(C 2,C 1,C 0,H 20) -2.15 -0.000058 0.15 -2.00 176. D(C 3,C 2,C 1,C 0) -102.10 0.000906 -1.88 -103.98 177. D(C 4,C 2,C 1,H 22) -162.72 0.000842 -1.75 -164.46 178. D(C 19,C 2,C 1,C 0) 138.58 0.000778 -1.85 136.72 179. D(C 4,C 2,C 1,C 0) 19.48 0.000824 -1.84 17.64 180. D(C 3,C 2,C 1,H 22) 75.71 0.000924 -1.79 73.92 181. D(H 24,C 3,C 2,C 19) -58.87 -0.000049 -0.03 -58.90 182. D(H 24,C 3,C 2,C 4) 61.65 -0.000094 -0.05 61.61 183. D(H 23,C 3,C 2,C 4) -177.88 -0.000110 -0.06 -177.94 184. D(H 23,C 3,C 2,C 1) -55.74 0.000127 -0.03 -55.77 185. D(H 24,C 3,C 2,C 1) -176.20 0.000143 -0.02 -176.22 186. D(H 23,C 3,C 2,C 19) 61.60 -0.000065 -0.05 61.55 187. D(H 26,C 4,C 2,C 19) 174.44 0.000011 0.15 174.59 188. D(C 5,C 4,C 2,C 1) 171.58 -0.000053 0.11 171.69 189. D(H 26,C 4,C 2,C 3) 52.62 -0.000186 0.16 52.78 190. D(H 26,C 4,C 2,C 1) -66.97 -0.000078 0.15 -66.83 191. D(C 5,C 4,C 2,C 19) 53.00 0.000036 0.11 53.11 192. D(C 5,C 4,C 2,C 3) -68.82 -0.000161 0.12 -68.70 193. D(H 28,C 5,C 4,H 27) -56.68 0.000017 -0.07 -56.75 194. D(H 28,C 5,C 4,H 26) 58.82 -0.000025 -0.04 58.78 195. D(C 6,C 5,C 4,H 27) 65.39 -0.000025 -0.06 65.33 196. D(H 28,C 5,C 4,C 2) -178.88 -0.000036 -0.04 -178.91 197. D(C 6,C 5,C 4,H 26) -179.11 -0.000067 -0.03 -179.14 198. D(C 6,C 5,C 4,C 2) -56.81 -0.000078 -0.03 -56.83 199. D(C 8,C 6,C 5,C 4) 179.11 0.000033 -0.13 178.98 200. D(C 7,C 6,C 5,H 29) 169.70 -0.000003 -0.08 169.61 201. D(C 7,C 6,C 5,C 4) -68.45 -0.000012 -0.09 -68.55 202. D(C 7,C 6,C 5,H 28) 52.59 -0.000017 -0.07 52.52 203. D(C 8,C 6,C 5,H 29) 57.26 0.000042 -0.11 57.15 204. D(C 8,C 6,C 5,H 28) -59.84 0.000028 -0.10 -59.94 205. D(H 31,C 7,C 6,C 8) -45.29 0.000059 -0.17 -45.46 206. D(H 31,C 7,C 6,C 5) -165.54 0.000052 -0.17 -165.71 207. D(H 30,C 7,C 6,C 18) -165.34 0.000082 -0.21 -165.55 208. D(H 30,C 7,C 6,C 8) 76.36 0.000065 -0.17 76.19 209. D(H 31,C 7,C 6,C 18) 73.01 0.000076 -0.22 72.79 210. D(H 30,C 7,C 6,C 5) -43.89 0.000057 -0.17 -44.05 211. D(C 15,C 8,C 6,C 7) 93.60 0.000086 -0.25 93.35 212. D(C 15,C 8,C 6,C 5) -148.80 0.000071 -0.23 -149.04 213. D(C 9,C 8,C 6,C 18) 152.24 0.000012 -0.33 151.91 214. D(C 9,C 8,C 6,C 7) -88.67 -0.000003 -0.35 -89.02 215. D(C 9,C 8,C 6,C 5) 28.93 -0.000018 -0.33 28.60 216. D(C 15,C 8,C 6,C 18) -25.49 0.000101 -0.23 -25.72 217. D(H 33,C 9,C 8,H 45) -163.41 0.000001 0.02 -163.39 218. D(H 33,C 9,C 8,C 15) -114.63 -0.000078 -0.09 -114.72 219. D(H 33,C 9,C 8,C 6) 67.62 0.000010 0.01 67.63 220. D(C 10,C 9,C 8,H 45) -41.38 0.000009 -0.01 -41.39 221. D(C 10,C 9,C 8,C 15) 7.40 -0.000070 -0.11 7.29 222. D(C 10,C 9,C 8,C 6) -170.35 0.000018 -0.02 -170.37 223. D(H 35,C 10,C 9,H 33) -166.67 0.000000 0.08 -166.59 224. D(H 35,C 10,C 9,C 8) 74.75 0.000007 0.15 74.90 225. D(C 11,C 10,C 9,H 34) -171.29 0.000003 0.05 -171.24 226. D(C 11,C 10,C 9,H 33) 71.66 -0.000004 0.08 71.74 227. D(C 11,C 10,C 9,C 8) -46.92 0.000003 0.15 -46.77 228. D(H 35,C 10,C 9,H 34) -49.62 0.000007 0.06 -49.56 229. D(H 37,C 11,C 10,H 35) -177.80 0.000027 -0.01 -177.80 230. D(H 37,C 11,C 10,C 9) -56.83 -0.000002 -0.01 -56.83 231. D(H 37,C 11,C 10,H 36) 64.15 0.000016 -0.01 64.14 232. D(C 12,C 11,C 10,H 36) -174.85 -0.000004 0.00 -174.85 233. D(C 12,C 11,C 10,H 35) -56.80 0.000006 0.00 -56.80 234. D(C 12,C 11,C 10,C 9) 64.17 -0.000023 0.00 64.17 235. D(C 14,C 12,C 11,H 38) -41.29 0.000043 -0.20 -41.49 236. D(C 14,C 12,C 11,H 37) -156.90 0.000034 -0.20 -157.10 237. D(C 14,C 12,C 11,C 10) 82.38 0.000022 -0.22 82.16 238. D(C 13,C 12,C 11,H 38) 77.66 0.000035 -0.25 77.41 239. D(C 13,C 12,C 11,H 37) -37.95 0.000025 -0.25 -38.20 240. D(C 13,C 12,C 11,C 10) -158.67 0.000014 -0.27 -158.93 241. D(H 40,C 13,C 12,C 15) -48.48 0.000022 -0.13 -48.61 242. D(H 40,C 13,C 12,C 14) -168.02 0.000012 -0.16 -168.18 243. D(H 40,C 13,C 12,C 11) 72.13 0.000004 -0.11 72.02 244. D(H 39,C 13,C 12,C 15) 74.77 0.000020 -0.14 74.63 245. D(H 39,C 13,C 12,C 14) -44.77 0.000009 -0.17 -44.94 246. D(H 39,C 13,C 12,C 11) -164.61 0.000002 -0.12 -164.74 247. D(H 43,C 14,C 12,C 15) 66.78 0.000004 -0.06 66.72 248. D(H 43,C 14,C 12,C 13) -173.85 0.000022 0.02 -173.84 249. D(H 43,C 14,C 12,C 11) -56.05 0.000011 -0.01 -56.05 250. D(H 42,C 14,C 12,C 15) -54.90 0.000021 -0.07 -54.97 251. D(H 42,C 14,C 12,C 13) 64.47 0.000038 0.01 64.48 252. D(H 42,C 14,C 12,C 11) -177.73 0.000028 -0.02 -177.74 253. D(C 16,C 15,C 12,C 14) 70.44 -0.000067 0.52 70.96 254. D(C 16,C 15,C 12,C 13) -48.94 -0.000070 0.51 -48.44 255. D(C 8,C 15,C 12,C 14) -123.71 -0.000089 0.28 -123.43 256. D(C 8,C 15,C 12,C 13) 116.90 -0.000091 0.27 117.17 257. D(C 8,C 15,C 12,C 11) -1.28 -0.000077 0.23 -1.05 258. D(C 16,C 15,C 8,H 45) -96.47 0.000016 -0.23 -96.70 259. D(C 16,C 15,C 8,C 9) -177.14 0.000082 -0.34 -177.48 260. D(C 16,C 15,C 8,C 6) 0.56 -0.000008 -0.44 0.12 261. D(C 16,C 15,C 12,C 11) -167.12 -0.000055 0.47 -166.66 262. D(C 12,C 15,C 8,H 45) 98.41 0.000056 0.02 98.43 263. D(C 12,C 15,C 8,C 9) 17.74 0.000122 -0.08 17.66 0.26 264. D(C 12,C 15,C 8,C 6) -164.56 0.000032 -0.18 -164.74 265. D(H 46,C 16,C 15,H 45) 42.53 -0.000151 0.82 43.34 266. D(H 46,C 16,C 15,C 12) -75.75 -0.000199 0.96 -74.79 267. D(H 46,C 16,C 15,C 8) 118.31 -0.000182 1.20 119.51 268. D(C 17,C 16,C 15,H 45) -80.49 -0.000115 0.69 -79.80 269. D(C 17,C 16,C 15,C 12) 161.24 -0.000162 0.83 162.06 270. D(C 17,C 16,C 15,C 8) -4.70 -0.000146 1.07 -3.63 271. D(H 48,C 17,C 16,H 47) 35.06 0.000142 -1.02 34.04 272. D(H 48,C 17,C 16,H 46) 150.89 0.000130 -1.04 149.85 273. D(H 48,C 17,C 16,C 15) -87.64 0.000147 -0.96 -88.60 274. D(C 18,C 17,C 16,H 47) 157.01 0.000150 -1.04 155.97 275. D(C 18,C 17,C 16,H 46) -87.16 0.000139 -1.06 -88.22 276. D(C 18,C 17,C 16,C 15) 34.31 0.000155 -0.97 33.34 277. D(C 19,C 18,C 17,H 49) 52.75 -0.000074 0.34 53.09 278. D(C 19,C 18,C 17,H 48) -63.24 -0.000092 0.43 -62.82 279. D(C 19,C 18,C 17,C 16) 174.06 -0.000095 0.42 174.48 280. D(C 6,C 18,C 17,H 49) 178.55 -0.000034 0.27 178.82 281. D(C 6,C 18,C 17,H 48) 62.55 -0.000053 0.36 62.91 282. D(C 6,C 18,C 17,C 16) -60.14 -0.000055 0.35 -59.79 283. D(C 19,C 18,C 6,C 8) -179.25 -0.000053 0.17 -179.09 284. D(C 19,C 18,C 6,C 7) 68.44 -0.000012 0.16 68.61 285. D(C 19,C 18,C 6,C 5) -53.43 0.000001 0.13 -53.30 286. D(C 17,C 18,C 6,C 8) 55.09 -0.000052 0.28 55.37 287. D(C 17,C 18,C 6,C 7) -57.21 -0.000011 0.27 -56.94 288. D(C 17,C 18,C 6,C 5) -179.08 0.000002 0.24 -178.84 289. D(C 2,C 19,C 18,H 50) -61.75 0.000007 -0.08 -61.83 290. D(C 2,C 19,C 18,C 17) 179.66 0.000015 -0.12 179.54 291. D(C 2,C 19,C 18,C 6) 54.56 -0.000002 -0.05 54.51 292. D(H 51,C 19,C 2,C 4) 70.78 0.000118 -0.12 70.66 293. D(H 51,C 19,C 2,C 3) -167.41 0.000052 -0.11 -167.51 294. D(H 51,C 19,C 2,C 1) -50.28 -0.000147 -0.13 -50.42 295. D(C 18,C 19,C 2,C 4) -52.35 0.000062 -0.09 -52.44 296. D(C 18,C 19,C 2,C 3) 69.46 -0.000003 -0.07 69.39 297. D(H 51,C 19,C 18,C 6) -68.33 -0.000036 -0.02 -68.35 298. D(C 18,C 19,C 2,C 1) -173.41 -0.000202 -0.10 -173.51 299. D(H 51,C 19,C 18,H 50) 175.35 -0.000026 -0.04 175.31 300. D(H 51,C 19,C 18,C 17) 56.76 -0.000018 -0.08 56.68 301. D(C 8,H 45,C 15,C 16) 117.95 0.000026 0.02 117.97 302. D(C 8,H 45,C 15,C 12) -118.12 -0.000042 -0.06 -118.18 303. D(C 15,H 45,C 8,C 9) 118.63 0.000005 -0.08 118.55 304. D(C 15,H 45,C 8,C 6) -110.25 -0.000008 -0.01 -110.25 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 8.438 %) Internal coordinates : 0.000 s ( 0.173 %) B/P matrices and projection : 0.012 s (44.011 %) Hessian update/contruction : 0.002 s ( 6.456 %) Making the step : 0.007 s (26.857 %) Converting the step to Cartesian: 0.001 s ( 2.849 %) Storing new data : 0.000 s ( 0.176 %) Checking convergence : 0.000 s ( 0.165 %) Final printing : 0.003 s (10.863 %) Total time : 0.027 s Time for energy+gradient : 77.554 s Time for complete geometry iter : 77.784 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 40 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.479219 -0.091920 -1.598820 C 4.539532 -0.959727 -1.229328 C 3.316477 -0.674182 -0.383744 C 3.591890 -1.231470 1.024291 C 3.006529 0.827695 -0.323999 C 1.671151 1.148107 0.348073 C 0.485190 0.438357 -0.335618 C 0.253426 1.042252 -1.754448 C -0.842130 0.717221 0.321663 C -1.031299 2.016922 1.034858 C -2.308027 2.111534 1.854681 C -3.476873 1.614457 1.025312 C -3.359123 0.123129 0.665368 C -4.254101 -0.123475 -0.562190 C -3.847977 -0.751952 1.828752 C -1.890716 -0.256769 0.313456 C -1.698323 -1.617574 -0.361678 C -0.368732 -1.820420 -1.084453 C 0.767384 -1.085374 -0.390048 C 2.119176 -1.396441 -1.032547 H 5.437455 0.967960 -1.338161 H 6.339114 -0.417930 -2.185793 H 4.647985 -2.010795 -1.524284 H 3.849269 -2.299578 0.971818 H 2.729470 -1.130819 1.700415 H 4.443234 -0.704516 1.477230 H 3.804492 1.352479 0.222483 H 3.014517 1.236667 -1.347578 H 1.524299 2.237604 0.328561 H 1.706664 0.847277 1.408925 H 0.311798 2.138817 -1.721785 H -0.716377 0.759680 -2.187403 H 1.038574 0.683249 -2.432283 H -1.014458 2.782530 0.234962 H -0.138260 2.219425 1.641759 H -2.201049 1.516178 2.777131 H -2.458386 3.150227 2.174878 H -3.526358 2.207065 0.095849 H -4.431554 1.770968 1.547088 H -4.451422 -1.188671 -0.737199 H -3.825126 0.316325 -1.475850 H -5.224066 0.361534 -0.383310 H -3.735408 -1.822915 1.608152 H -3.308919 -0.533048 2.763288 H -4.915889 -0.563188 2.005916 H -1.287303 -0.324572 1.348311 H -1.824953 -2.384769 0.417322 H -2.529857 -1.767795 -1.058694 H -0.438953 -1.477213 -2.127558 H -0.144400 -2.894718 -1.133710 H 0.808786 -1.428491 0.661485 H 2.083997 -1.143603 -2.105852 H 2.280412 -2.485735 -0.985693 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.354223 -0.173705 -3.021332 1 C 6.0000 0 12.011 8.578472 -1.813621 -2.323093 2 C 6.0000 0 12.011 6.267233 -1.274020 -0.725172 3 C 6.0000 0 12.011 6.787688 -2.327141 1.935629 4 C 6.0000 0 12.011 5.681517 1.564116 -0.612270 5 C 6.0000 0 12.011 3.158018 2.169609 0.657762 6 C 6.0000 0 12.011 0.916876 0.828375 -0.634226 7 C 6.0000 0 12.011 0.478906 1.969570 -3.315426 8 C 6.0000 0 12.011 -1.591395 1.355352 0.607855 9 C 6.0000 0 12.011 -1.948872 3.811431 1.955598 10 C 6.0000 0 12.011 -4.361539 3.990221 3.504840 11 C 6.0000 0 12.011 -6.570337 3.050882 1.937559 12 C 6.0000 0 12.011 -6.347822 0.232680 1.257364 13 C 6.0000 0 12.011 -8.039086 -0.233333 -1.062386 14 C 6.0000 0 12.011 -7.271623 -1.420984 3.455840 15 C 6.0000 0 12.011 -3.572936 -0.485224 0.592346 16 C 6.0000 0 12.011 -3.209365 -3.056772 -0.683472 17 C 6.0000 0 12.011 -0.696803 -3.440096 -2.049320 18 C 6.0000 0 12.011 1.450145 -2.051059 -0.737083 19 C 6.0000 0 12.011 4.004663 -2.638892 -1.951231 20 H 1.0000 0 1.008 10.275300 1.829180 -2.528758 21 H 1.0000 0 1.008 11.979189 -0.789773 -4.130551 22 H 1.0000 0 1.008 8.783420 -3.799851 -2.880480 23 H 1.0000 0 1.008 7.274065 -4.345572 1.836469 24 H 1.0000 0 1.008 5.157950 -2.136938 3.213319 25 H 1.0000 0 1.008 8.396496 -1.331342 2.791560 26 H 1.0000 0 1.008 7.189448 2.555816 0.420432 27 H 1.0000 0 1.008 5.696612 2.336963 -2.546552 28 H 1.0000 0 1.008 2.880508 4.228458 0.620890 29 H 1.0000 0 1.008 3.225127 1.601122 2.662482 30 H 1.0000 0 1.008 0.589212 4.041779 -3.253702 31 H 1.0000 0 1.008 -1.353757 1.435588 -4.133592 32 H 1.0000 0 1.008 1.962621 1.291154 -4.596349 33 H 1.0000 0 1.008 -1.917049 5.258219 0.444013 34 H 1.0000 0 1.008 -0.261274 4.194106 3.102476 35 H 1.0000 0 1.008 -4.159379 2.865161 5.248018 36 H 1.0000 0 1.008 -4.645677 5.953066 4.109925 37 H 1.0000 0 1.008 -6.663850 4.170749 0.181128 38 H 1.0000 0 1.008 -8.374424 3.346645 2.923572 39 H 1.0000 0 1.008 -8.411968 -2.246263 -1.393104 40 H 1.0000 0 1.008 -7.228441 0.597767 -2.788952 41 H 1.0000 0 1.008 -9.872055 0.683200 -0.724351 42 H 1.0000 0 1.008 -7.058898 -3.444811 3.038967 43 H 1.0000 0 1.008 -6.252950 -1.007316 5.221857 44 H 1.0000 0 1.008 -9.289684 -1.064271 3.790631 45 H 1.0000 0 1.008 -2.432650 -0.613353 2.547938 46 H 1.0000 0 1.008 -3.448662 -4.506560 0.788624 47 H 1.0000 0 1.008 -4.780736 -3.340649 -2.000641 48 H 1.0000 0 1.008 -0.829501 -2.791528 -4.020502 49 H 1.0000 0 1.008 -0.272877 -5.470224 -2.142402 50 H 1.0000 0 1.008 1.528383 -2.699457 1.250026 51 H 1.0000 0 1.008 3.938184 -2.161096 -3.979484 52 H 1.0000 0 1.008 4.309354 -4.697358 -1.862690 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331399171696 0.00000000 0.00000000 C 2 1 0 1.514070797094 127.02738887 0.00000000 C 3 2 1 1.539150473056 107.34220893 256.02105365 C 3 2 1 1.534689338950 111.68144346 17.63634247 C 5 3 2 1.528914661058 113.49047159 171.69166280 C 6 5 3 1.541973554734 112.35831140 303.16510525 C 7 6 5 1.559320781200 109.84603590 291.45158769 C 7 6 5 1.507169761045 113.50403410 178.98292738 C 9 7 6 1.494541652811 118.71681579 28.59615036 C 10 9 7 1.520229042566 114.69347220 189.63109191 C 11 10 9 1.516950481391 109.38240958 313.22567128 C 12 11 10 1.538663365089 112.73899100 64.17286535 C 13 12 11 1.539058065589 107.30062168 201.06593597 C 13 12 11 1.535645423730 110.53193641 82.16409401 C 9 7 6 1.431173956420 121.11956889 210.96306921 C 16 9 7 1.531211966456 121.01647002 0.12322653 C 17 16 9 1.526879631900 115.86123486 356.36929121 C 18 17 16 1.520938117364 111.72413874 33.33566622 C 19 18 17 1.528696153130 111.73470421 174.48521775 H 1 2 3 1.092261338352 122.63344362 358.00045007 H 1 2 3 1.090980908270 120.71933083 177.99014448 H 2 1 3 1.097043947702 118.69153746 182.18319569 H 4 3 2 1.099932864523 110.47677509 304.23450540 H 4 3 2 1.100474022595 112.87423021 183.78026289 H 4 3 2 1.098918695494 110.00243572 63.00498012 H 5 3 2 1.100357145294 109.85253374 293.17410266 H 5 3 2 1.102286233968 108.99442881 49.14818417 H 6 5 3 1.099521864540 108.45202491 181.08712446 H 6 5 3 1.103253082482 109.71989378 64.59330086 H 8 7 6 1.098603659757 110.58593734 315.94742316 H 8 7 6 1.099006581611 112.95691106 194.29257935 H 8 7 6 1.097634310159 109.20313613 74.49410474 H 10 9 7 1.107371644548 104.75086125 67.62650700 H 10 9 7 1.098569543535 108.72564964 315.76783227 H 11 10 9 1.103089834525 109.62907213 74.90095802 H 11 10 9 1.097277359192 109.35134713 191.03804799 H 12 11 10 1.103419765518 108.60910455 303.16549995 H 12 11 10 1.099164222715 111.28730934 186.20980150 H 14 13 12 1.097363859310 112.78654918 195.26282436 H 14 13 12 1.101007039179 111.79649353 72.02047934 H 14 13 12 1.099119637012 108.21991237 313.67640621 H 15 13 12 1.099226261309 111.74994765 182.25632682 H 15 13 12 1.100845336521 111.95864969 303.94598157 H 15 13 12 1.098842088031 109.48927014 63.37730698 H 16 9 7 1.199845813973 70.43004927 96.82769956 H 17 16 9 1.100665078613 107.03416900 119.51196643 H 17 16 9 1.095374943585 107.88221786 232.63807912 H 18 17 16 1.100358814904 110.59319498 271.40546027 H 18 17 16 1.098575037169 109.20543585 155.13675176 H 19 18 17 1.106871748236 108.17169340 56.17112103 H 20 19 18 1.103244709263 109.51510135 56.68086043 H 20 19 18 1.102157895377 108.21630336 301.78144101 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515979809435 0.00000000 0.00000000 C 2 1 0 2.861179153875 127.02738887 0.00000000 C 3 2 1 2.908572872971 107.34220893 256.02105365 C 3 2 1 2.900142551264 111.68144346 17.63634247 C 5 3 2 2.889229991536 113.49047159 171.69166280 C 6 5 3 2.913907724197 112.35831140 303.16510525 C 7 6 5 2.946689231399 109.84603590 291.45158769 C 7 6 5 2.848138085703 113.50403410 178.98292738 C 9 7 6 2.824274419551 118.71681579 28.59615036 C 10 9 7 2.872816551284 114.69347220 189.63109191 C 11 10 9 2.866620968549 109.38240958 313.22567128 C 12 11 10 2.907652372316 112.73899100 64.17286535 C 13 12 11 2.908398248167 107.30062168 201.06593597 C 13 12 11 2.901949289659 110.53193641 82.16409401 C 9 7 6 2.704526827634 121.11956889 210.96306921 C 16 9 7 2.893571269584 121.01647002 0.12322653 C 17 16 9 2.885384343753 115.86123486 356.36929121 C 18 17 16 2.874156508460 111.72413874 33.33566622 C 19 18 17 2.888817071394 111.73470421 174.48521775 H 1 2 3 2.064074796156 122.63344362 358.00045007 H 1 2 3 2.061655133967 120.71933083 177.99014448 H 2 1 3 2.073112618033 118.69153746 182.18319569 H 4 3 2 2.078571879648 110.47677509 304.23450540 H 4 3 2 2.079594520199 112.87423021 183.78026289 H 4 3 2 2.076655377930 110.00243572 63.00498012 H 5 3 2 2.079373654109 109.85253374 293.17410266 H 5 3 2 2.083019103391 108.99442881 49.14818417 H 6 5 3 2.077795202238 108.45202491 181.08712446 H 6 5 3 2.084846182296 109.71989378 64.59330086 H 8 7 6 2.076060046665 110.58593734 315.94742316 H 8 7 6 2.076821458623 112.95691106 194.29257935 H 8 7 6 2.074228241396 109.20313613 74.49410474 H 10 9 7 2.092629136665 104.75086125 67.62650700 H 10 9 7 2.075995576349 108.72564964 315.76783227 H 11 10 9 2.084537688365 109.62907213 74.90095802 H 11 10 9 2.073553701825 109.35134713 191.03804799 H 12 11 10 2.085161167585 108.60910455 303.16549995 H 12 11 10 2.077119357136 111.28730934 186.20980150 H 14 13 12 2.073717163359 112.78654918 195.26282436 H 14 13 12 2.080601775568 111.79649353 72.02047934 H 14 13 12 2.077035102367 108.21991237 313.67640621 H 15 13 12 2.077236593088 111.74994765 182.25632682 H 15 13 12 2.080296201829 111.95864969 303.94598157 H 15 13 12 2.076510610806 109.48927014 63.37730698 H 16 9 7 2.267379991341 70.43004927 96.82769956 H 17 16 9 2.079955563749 107.03416900 119.51196643 H 17 16 9 2.069958657336 107.88221786 232.63807912 H 18 17 16 2.079376809214 110.59319498 271.40546027 H 18 17 16 2.076005957811 109.20543585 155.13675176 H 19 18 17 2.091684469540 108.17169340 56.17112103 H 20 19 18 2.084830359204 109.51510135 56.68086043 H 20 19 18 2.082776578602 108.21630336 301.78144101 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19155 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43520 la=0 lb=0: 6654 shell pairs la=1 lb=0: 7317 shell pairs la=1 lb=1: 2046 shell pairs la=2 lb=0: 1946 shell pairs la=2 lb=1: 1048 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.723843554591 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.439e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.033 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554563 Total number of batches ... 8691 Average number of points per batch ... 63 Average number of grid points per atom ... 10463 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57806 Total number of batches ... 483 Average number of points per batch ... 119 Average number of grid points per atom ... 1091 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124956 Total number of batches ... 1003 Average number of points per batch ... 124 Average number of grid points per atom ... 2358 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243062 Total number of batches ... 1925 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7732677095982581 0.00e+00 3.74e-05 2.01e-03 9.21e-03 0.700 5.6 2 -780.7734177341144459 -1.50e-04 3.45e-05 1.93e-03 7.64e-03 0.700 2.0 ***Turning on AO-DIIS*** 3 -780.7735448192238437 -1.27e-04 3.16e-05 1.87e-03 6.11e-03 0.700 2.0 4 -780.7736459831317006 -1.01e-04 8.46e-05 5.07e-03 4.62e-03 0.000 1.9 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7739373235931453 -2.91e-04 8.46e-06 4.14e-04 5.47e-04 2.2 *** Restarting incremental Fock matrix formation *** 6 -780.7739401027661188 -2.78e-06 5.18e-06 2.40e-04 1.49e-04 5.5 7 -780.7739407515377934 -6.49e-07 2.60e-06 1.10e-04 4.68e-05 2.8 8 -780.7739408578631810 -1.06e-07 6.50e-07 2.57e-05 4.05e-06 2.6 9 -780.7739408508095948 7.05e-09 3.05e-07 1.32e-05 3.66e-06 2.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.785 sec) Old exchange energy : -62.123796559 Eh New exchange energy : -62.123802083 Eh Exchange energy change after final integration : -0.000005524 Eh Total energy after final integration : -780.773946375 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77394637497127 Eh -21245.93920 eV Components: Nuclear Repulsion : 1735.72384355459144 Eh 47231.44698 eV Electronic Energy : -2516.49778440540103 Eh -68477.38604 eV One Electron Energy: -4480.47758700543272 Eh -121919.99344 eV Two Electron Energy: 1963.97980260003192 Eh 53442.60740 eV Virial components: Potential Energy : -1551.96823338987906 Eh -42231.20262 eV Kinetic Energy : 771.19428701490790 Eh 20985.26342 eV Virial Ratio : 2.01242184948898 DFT components: N(Alpha) : 75.999998768682 electrons N(Beta) : 75.999998768682 electrons N(Total) : 151.999997537365 electrons E(XC) : -58.013419194785 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.0536e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.3173e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.0515e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 5.4711e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.6565e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.6828e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 36 sec Finished LeanSCF after 39.2 sec Maximum memory used throughout the entire LEANSCF-calculation: 105.6 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1637, 0.0023, -0.0487) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.773946374971 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.7 sec) XC gradient ... done ( 5.1 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000736872 -0.000224611 0.000903696 2 C : -0.000600417 0.000434105 -0.000354312 3 C : 0.000437557 -0.000378809 0.000398011 4 C : 0.000470718 0.000592835 0.000160523 5 C : -0.000480671 -0.000232230 -0.000374031 6 C : 0.000029223 0.000034459 0.000034680 7 C : 0.000001418 -0.000091814 0.000128559 8 C : -0.000079769 -0.000039366 -0.000018108 9 C : -0.000376987 -0.000365731 -0.000053026 10 C : -0.000041189 -0.000182350 0.000102812 11 C : 0.000007137 0.000023230 -0.000042630 12 C : 0.000005553 -0.000036467 -0.000004520 13 C : -0.000038954 0.000009766 -0.000139538 14 C : 0.000018649 0.000090457 -0.000000695 15 C : -0.000082075 -0.000022437 -0.000113292 16 C : 0.000622554 0.000457129 0.000535857 17 C : -0.000204703 -0.000308521 0.000333847 18 C : -0.000235841 -0.000008702 -0.000327131 19 C : 0.000016914 -0.000004746 0.000083558 20 C : 0.000042539 -0.000207418 -0.000018210 21 H : 0.000019347 -0.000110304 -0.000125063 22 H : 0.000014509 -0.000021629 0.000036735 23 H : -0.000607142 0.000162617 -0.000651074 24 H : -0.000020553 -0.000029502 0.000016646 25 H : 0.000012452 -0.000006588 -0.000025945 26 H : 0.000000685 0.000010422 -0.000009548 27 H : -0.000090582 0.000009827 0.000084689 28 H : 0.000029622 -0.000013902 -0.000033743 29 H : -0.000017730 -0.000007188 0.000009851 30 H : 0.000006393 -0.000014724 -0.000005831 31 H : 0.000093964 -0.000008448 -0.000024252 32 H : -0.000036715 0.000075866 0.000037144 33 H : 0.000007820 -0.000004037 0.000004935 34 H : 0.000027152 0.000002953 -0.000023719 35 H : 0.000008065 -0.000011435 -0.000000737 36 H : 0.000029583 -0.000002117 0.000006378 37 H : -0.000006046 -0.000004531 0.000014584 38 H : -0.000031267 -0.000026474 -0.000023830 39 H : 0.000016488 -0.000008346 0.000032090 40 H : -0.000033754 0.000010610 0.000019098 41 H : 0.000023830 -0.000012588 -0.000002637 42 H : -0.000010178 -0.000009302 -0.000012718 43 H : 0.000037772 -0.000004219 -0.000004797 44 H : -0.000001085 0.000030850 0.000004418 45 H : -0.000004093 -0.000009037 0.000014003 46 H : -0.000157993 0.000328247 -0.000725640 47 H : 0.000363890 0.000092965 0.000120242 48 H : 0.000048391 -0.000174921 0.000019787 49 H : 0.000019890 0.000236132 0.000078502 50 H : 0.000021106 0.000009186 -0.000054535 51 H : -0.000015433 0.000013149 -0.000002180 52 H : 0.000011424 -0.000047054 -0.000020572 53 H : -0.000008339 0.000004744 0.000011673 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0004024582 0.0001728332 0.0003294712 Norm of the Cartesian gradient ... 0.0026796554 RMS gradient ... 0.0002125105 MAX gradient ... 0.0009036964 ------- TIMINGS ------- Total SCF gradient time .... 23.720 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.150 sec ( 0.6%) RI-J Coulomb gradient .... 0.693 sec ( 2.9%) COSX gradient .... 17.735 sec ( 74.8%) XC gradient .... 5.139 sec ( 21.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.0 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.773946375 Eh Current gradient norm .... 0.002679655 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.150 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002513755 -0.000318197 0.002190613 0.002370210 0.002744506 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00251375 and components: 1. 0.00007712 2. -0.00040337 3. 0.00029677 4. 0.00017511 5. 0.00142213 6. 0.00273210 7. -0.02480692 8. 0.05083725 9. 0.02935324 10. 0.00082368 11. -0.00187523 12. -0.00120399 13. 0.00473741 14. 0.00585302 15. -0.03626759 16. -0.03120536 17. -0.02284921 18. -0.00341388 19. -0.00070655 20. -0.00397793 21. -0.00144021 22. 0.00075738 23. -0.00001799 24. 0.00003218 25. 0.00014612 26. 0.00014693 27. -0.00003719 28. -0.00007536 29. 0.00019046 30. -0.00052953 31. -0.00053258 32. 0.00116631 33. 0.00140435 34. -0.00047809 35. -0.00095637 36. -0.00487236 37. -0.00608496 38. -0.00024412 39. 0.00022565 40. -0.00070438 41. 0.00002863 42. 0.00013964 43. -0.00094398 44. -0.00057400 45. -0.00127777 46. -0.00054341 47. -0.00017333 48. 0.16582905 49. -0.48031757 50. 0.00274818 51. 0.00139314 52. -0.00065605 53. 0.00001045 54. 0.00255491 55. -0.00064061 56. 0.00016997 57. 0.00040529 58. 0.00022237 59. -0.00062817 60. -0.00060619 61. 0.00005843 62. 0.00051531 63. 0.00161218 64. -0.00164913 65. 0.00173447 66. -0.00137589 67. -0.00089277 68. 0.00059812 69. -0.00090060 70. -0.00001966 71. 0.00092778 72. 0.00078826 73. -0.00054676 74. -0.00024603 75. 0.00041641 76. -0.00005872 77. 0.00355567 78. -0.00157565 79. -0.00185949 80. -0.00077412 81. -0.00066092 82. 0.00000100 83. -0.00510583 84. 0.00169423 85. 0.00429047 86. -0.00026440 87. -0.01706594 88. 0.00774540 89. -0.01339663 90. 0.04952138 91. -0.02336692 92. 0.00095748 93. -0.01229969 94. 0.02328462 95. -0.00610552 96. -0.01147803 97. 0.00268310 98. 0.00352914 99. -0.00880950 100. 0.15874200 101. 0.04813758 102. -0.11305675 103. -0.01037294 104. 0.02208492 105. -0.00840525 106. -0.01716679 107. 0.01941561 108. 0.00978649 109. -0.00342376 110. 0.00363695 111. 0.00854378 112. -0.00496731 113. -0.00226969 114. 0.00010805 115. -0.00048564 116. -0.00127369 117. 0.00265495 118. 0.00173875 119. -0.00513259 120. -0.00218802 121. -0.00329928 122. 0.00614174 123. 0.00309739 124. -0.00063588 125. 0.01153338 126. -0.01652593 127. 0.00458340 128. -0.00286219 129. 0.00367010 130. -0.00001977 131. -0.00589197 132. 0.00267302 133. 0.00173323 134. -0.00208108 135. -0.00109688 136. -0.00052615 137. -0.00769491 138. 0.00192632 139. 0.00175484 140. 0.00540869 141. 0.00174418 142. 0.01177778 143. 0.05134520 144. -0.26460702 145. 0.01111408 146. 0.02787281 147. -0.00115125 148. 0.00261450 149. 0.01323936 150. -0.01896692 151. 0.00447351 152. -0.00115488 153. -0.01372595 154. 0.00560691 155. -0.00402133 156. 0.00790091 157. 0.00393811 158. 0.00123015 159. -0.00180756 160. -0.00640161 161. -0.00721057 162. 0.00235251 163. 0.00720077 164. 0.00488998 165. 0.00173541 166. 0.00319635 167. -0.00093177 168. 0.00086777 169. 0.00312130 170. -0.00731967 171. 0.10586502 172. -0.00031964 173. -0.00082435 174. 0.00022552 175. -0.00136951 176. -0.00061220 177. -0.00348085 178. 0.00086965 179. -0.00249336 180. -0.00159969 181. -0.00495857 182. -0.00461582 183. -0.00303410 184. -0.00278726 185. -0.00436898 186. -0.00337685 187. -0.01129615 188. -0.01034574 189. -0.01020330 190. -0.00850808 191. -0.01313381 192. -0.01204097 193. 0.00484707 194. 0.00316333 195. 0.00048161 196. 0.00381542 197. -0.00120213 198. -0.00055004 199. -0.03239844 200. 0.01069755 201. 0.01583412 202. 0.00886168 203. -0.03753501 204. -0.03937088 205. -0.03585877 206. -0.03575517 207. -0.03393126 208. -0.04986041 209. -0.01992962 210. -0.04975681 211. -0.00884589 212. 0.01123132 213. 0.05294336 214. 0.08330152 215. 0.10337873 216. -0.03920405 217. -0.05265181 218. 0.15624575 219. 0.06583445 220. -0.05943639 221. 0.14946117 222. 0.05904988 223. -0.00738684 224. -0.00380508 225. -0.00027036 226. -0.01141386 227. -0.00783210 228. 0.00375666 229. -0.02776002 230. -0.02406991 231. -0.02143694 232. -0.01964781 233. -0.02597089 234. -0.02228078 235. -0.05302361 236. -0.05053523 237. -0.05774474 238. -0.05511736 239. -0.05262898 240. -0.05983849 241. -0.00297671 242. -0.00544326 243. -0.00718115 244. 0.00031388 245. -0.00215267 246. -0.00389056 247. -0.00819784 248. -0.02313776 249. -0.02382409 250. -0.01583192 251. -0.03077183 252. -0.03145817 253. -0.03269762 254. -0.02617428 255. 0.20219172 256. 0.20871506 257. 0.21708002 258. 0.15103747 259. -0.01743720 260. 0.07531838 261. -0.01780932 262. -0.09610351 263. -0.26457818 264. -0.17182259 265. 0.23489496 266. 0.16254718 267. -0.07328049 268. 0.22821845 269. 0.15587067 270. -0.07995699 271. 0.03521806 272. 0.04411384 273. 0.04793408 274. 0.03670111 275. 0.04559689 276. 0.04941713 277. -0.02047767 278. -0.03302098 279. -0.03083528 280. -0.00994063 281. -0.02248395 282. -0.02029825 283. 0.02394949 284. -0.03332703 285. -0.02782159 286. 0.01211396 287. -0.04516256 288. -0.03965712 289. 0.01698459 290. 0.02567975 291. 0.01864590 292. 0.00702977 293. 0.00547568 294. 0.00367360 295. 0.00870337 296. 0.00714928 297. 0.01913837 298. 0.00534720 299. 0.01747705 300. 0.02617221 301. -0.01817088 302. 0.02471991 303. -0.04850353 304. -0.10358622 Lambda that maximizes along the TS mode: 0.00000005 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00013684 step = -0.05018136 In cycle 2: lambdaN = -0.00005144 step = -0.00008540 In cycle 3: lambdaN = -0.00000497 step = -0.00004647 In cycle 4: lambdaN = 0.00000187 step = -0.00000684 In cycle 5: lambdaN = 0.00000198 step = -0.00000011 In cycle 6: lambdaN = 0.00000198 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0502 fct2 99990.0503 fct3 0.0000 lambda1 -0.0503 lambda2 -99990.0503 Using lambda anyway Hessian diagonal increased by 0.0005 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00199556 and components: 1. 0.00007712 2. -0.00040337 3. 0.00029677 4. 0.00017511 5. 0.00142213 6. 0.00273210 7. -0.02480692 8. 0.05083725 9. 0.02935324 10. 0.00082368 11. -0.00187523 12. -0.00120399 13. 0.00473741 14. 0.00585302 15. -0.03626759 16. -0.03120536 17. -0.02284921 18. -0.00341388 19. -0.00070655 20. -0.00397793 21. -0.00144021 22. 0.00075738 23. -0.00001799 24. 0.00003218 25. 0.00014612 26. 0.00014693 27. -0.00003719 28. -0.00007536 29. 0.00019046 30. -0.00052953 31. -0.00053258 32. 0.00116631 33. 0.00140435 34. -0.00047809 35. -0.00095637 36. -0.00487236 37. -0.00608496 38. -0.00024412 39. 0.00022565 40. -0.00070438 41. 0.00002863 42. 0.00013964 43. -0.00094398 44. -0.00057400 45. -0.00127777 46. -0.00054341 47. -0.00017333 48. 0.16582905 49. -0.48031757 50. 0.00274818 51. 0.00139314 52. -0.00065605 53. 0.00001045 54. 0.00255491 55. -0.00064061 56. 0.00016997 57. 0.00040529 58. 0.00022237 59. -0.00062817 60. -0.00060619 61. 0.00005843 62. 0.00051531 63. 0.00161218 64. -0.00164913 65. 0.00173447 66. -0.00137589 67. -0.00089277 68. 0.00059812 69. -0.00090060 70. -0.00001966 71. 0.00092778 72. 0.00078826 73. -0.00054676 74. -0.00024603 75. 0.00041641 76. -0.00005872 77. 0.00355567 78. -0.00157565 79. -0.00185949 80. -0.00077412 81. -0.00066092 82. 0.00000100 83. -0.00510583 84. 0.00169423 85. 0.00429047 86. -0.00026440 87. -0.01706594 88. 0.00774540 89. -0.01339663 90. 0.04952138 91. -0.02336692 92. 0.00095748 93. -0.01229969 94. 0.02328462 95. -0.00610552 96. -0.01147803 97. 0.00268310 98. 0.00352914 99. -0.00880950 100. 0.15874200 101. 0.04813758 102. -0.11305675 103. -0.01037294 104. 0.02208492 105. -0.00840525 106. -0.01716679 107. 0.01941561 108. 0.00978649 109. -0.00342376 110. 0.00363695 111. 0.00854378 112. -0.00496731 113. -0.00226969 114. 0.00010805 115. -0.00048564 116. -0.00127369 117. 0.00265495 118. 0.00173875 119. -0.00513259 120. -0.00218802 121. -0.00329928 122. 0.00614174 123. 0.00309739 124. -0.00063588 125. 0.01153338 126. -0.01652593 127. 0.00458340 128. -0.00286219 129. 0.00367010 130. -0.00001977 131. -0.00589197 132. 0.00267302 133. 0.00173323 134. -0.00208108 135. -0.00109688 136. -0.00052615 137. -0.00769491 138. 0.00192632 139. 0.00175484 140. 0.00540869 141. 0.00174418 142. 0.01177778 143. 0.05134520 144. -0.26460702 145. 0.01111408 146. 0.02787281 147. -0.00115125 148. 0.00261450 149. 0.01323936 150. -0.01896692 151. 0.00447351 152. -0.00115488 153. -0.01372595 154. 0.00560691 155. -0.00402133 156. 0.00790091 157. 0.00393811 158. 0.00123015 159. -0.00180756 160. -0.00640161 161. -0.00721057 162. 0.00235251 163. 0.00720077 164. 0.00488998 165. 0.00173541 166. 0.00319635 167. -0.00093177 168. 0.00086777 169. 0.00312130 170. -0.00731967 171. 0.10586502 172. -0.00031964 173. -0.00082435 174. 0.00022552 175. -0.00136951 176. -0.00061220 177. -0.00348085 178. 0.00086965 179. -0.00249336 180. -0.00159969 181. -0.00495857 182. -0.00461582 183. -0.00303410 184. -0.00278726 185. -0.00436898 186. -0.00337685 187. -0.01129615 188. -0.01034574 189. -0.01020330 190. -0.00850808 191. -0.01313381 192. -0.01204097 193. 0.00484707 194. 0.00316333 195. 0.00048161 196. 0.00381542 197. -0.00120213 198. -0.00055004 199. -0.03239844 200. 0.01069755 201. 0.01583412 202. 0.00886168 203. -0.03753501 204. -0.03937088 205. -0.03585877 206. -0.03575517 207. -0.03393126 208. -0.04986041 209. -0.01992962 210. -0.04975681 211. -0.00884589 212. 0.01123132 213. 0.05294336 214. 0.08330152 215. 0.10337873 216. -0.03920405 217. -0.05265181 218. 0.15624575 219. 0.06583445 220. -0.05943639 221. 0.14946117 222. 0.05904988 223. -0.00738684 224. -0.00380508 225. -0.00027036 226. -0.01141386 227. -0.00783210 228. 0.00375666 229. -0.02776002 230. -0.02406991 231. -0.02143694 232. -0.01964781 233. -0.02597089 234. -0.02228078 235. -0.05302361 236. -0.05053523 237. -0.05774474 238. -0.05511736 239. -0.05262898 240. -0.05983849 241. -0.00297671 242. -0.00544326 243. -0.00718115 244. 0.00031388 245. -0.00215267 246. -0.00389056 247. -0.00819784 248. -0.02313776 249. -0.02382409 250. -0.01583192 251. -0.03077183 252. -0.03145817 253. -0.03269762 254. -0.02617428 255. 0.20219172 256. 0.20871506 257. 0.21708002 258. 0.15103747 259. -0.01743720 260. 0.07531838 261. -0.01780932 262. -0.09610351 263. -0.26457818 264. -0.17182259 265. 0.23489496 266. 0.16254718 267. -0.07328049 268. 0.22821845 269. 0.15587067 270. -0.07995699 271. 0.03521806 272. 0.04411384 273. 0.04793408 274. 0.03670111 275. 0.04559689 276. 0.04941713 277. -0.02047767 278. -0.03302098 279. -0.03083528 280. -0.00994063 281. -0.02248395 282. -0.02029825 283. 0.02394949 284. -0.03332703 285. -0.02782159 286. 0.01211396 287. -0.04516256 288. -0.03965712 289. 0.01698459 290. 0.02567975 291. 0.01864590 292. 0.00702977 293. 0.00547568 294. 0.00367360 295. 0.00870337 296. 0.00714928 297. 0.01913837 298. 0.00534720 299. 0.01747705 300. 0.02617221 301. -0.01817088 302. 0.02471991 303. -0.04850353 304. -0.10358622 Lambda that maximizes along the TS mode: 0.00000006 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00026656 step = 0.00026656 In cycle 2: lambdaN = -0.00075369 step = 0.00048713 In cycle 3: lambdaN = -0.00103824 step = 0.00028455 In cycle 4: lambdaN = -0.00106094 step = 0.00002270 In cycle 5: lambdaN = -0.00106103 step = 0.00000009 In cycle 6: lambdaN = -0.00106103 step = 0.00000000 Lambda that minimizes along all other modes: -0.00106103 Calculated stepsize too large ( 0.6572 > 0.1500). Scaled with 0.2282. The final length of the internal step .... 0.1500 Converting the step to Cartesian space: Initial RMS(Int)= 0.0086030900 Transforming coordinates: Iter 0: RMS(Cart)= 0.0230677172 RMS(Int)= 0.0086048222 done Storing new coordinates .... done The predicted energy change is .... -0.000232283 Previously predicted energy change .... -0.000176038 Actually observed energy change .... -0.000175480 Ratio of predicted to observed change .... 0.996827020 New trust radius .... 0.225000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0001754799 0.0000050000 NO RMS gradient 0.0001326116 0.0001000000 NO MAX gradient 0.0008260360 0.0003000000 NO RMS step 0.0086030900 0.0020000000 NO MAX step 0.0439631817 0.0040000000 NO ........................................................ Max(Bonds) 0.0076 Max(Angles) 0.43 Max(Dihed) 2.52 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3314 0.000084 -0.0000 1.3314 2. B(C 2,C 1) 1.5141 -0.000293 -0.0002 1.5138 3. B(C 3,C 2) 1.5392 0.000009 -0.0001 1.5390 4. B(C 4,C 2) 1.5347 -0.000107 -0.0004 1.5343 5. B(C 5,C 4) 1.5289 -0.000033 -0.0002 1.5288 6. B(C 6,C 5) 1.5420 -0.000001 0.0001 1.5421 7. B(C 7,C 6) 1.5593 0.000010 -0.0001 1.5593 8. B(C 8,C 6) 1.5072 -0.000080 -0.0005 1.5066 9. B(C 9,C 8) 1.4945 -0.000113 -0.0007 1.4939 10. B(C 10,C 9) 1.5202 -0.000035 -0.0001 1.5202 11. B(C 11,C 10) 1.5170 0.000001 0.0000 1.5170 12. B(C 12,C 11) 1.5387 -0.000084 -0.0001 1.5386 13. B(C 13,C 12) 1.5391 -0.000012 -0.0003 1.5388 14. B(C 14,C 12) 1.5356 -0.000061 0.0002 1.5358 15. B(C 15,C 8) 1.4312 -0.000311 0.0006 1.4318 16. B(C 15,C 12) 1.5570 0.000039 0.0009 1.5579 17. B(C 16,C 15) 1.5312 0.000131 -0.0001 1.5311 18. B(C 17,C 16) 1.5269 -0.000099 0.0008 1.5277 19. B(C 18,C 17) 1.5209 -0.000034 -0.0000 1.5209 20. B(C 18,C 6) 1.5506 -0.000091 0.0003 1.5509 21. B(C 19,C 18) 1.5287 0.000017 0.0002 1.5289 22. B(C 19,C 2) 1.5415 0.000075 0.0001 1.5415 23. B(H 20,C 0) 1.0923 -0.000138 -0.0000 1.0922 24. B(H 21,C 0) 1.0910 -0.000002 -0.0000 1.0910 25. B(H 22,C 1) 1.0970 -0.000040 0.0000 1.0971 26. B(H 23,C 3) 1.0999 0.000026 -0.0000 1.0999 27. B(H 24,C 3) 1.1005 -0.000026 -0.0001 1.1004 28. B(H 25,C 3) 1.0989 -0.000001 0.0000 1.0990 29. B(H 26,C 4) 1.1004 -0.000018 0.0001 1.1004 30. B(H 27,C 4) 1.1023 0.000024 0.0000 1.1023 31. B(H 28,C 5) 1.0995 -0.000006 0.0000 1.0996 32. B(H 29,C 5) 1.1033 0.000001 -0.0000 1.1032 33. B(H 30,C 7) 1.0986 -0.000002 0.0000 1.0986 34. B(H 31,C 7) 1.0990 -0.000004 -0.0000 1.0990 35. B(H 32,C 7) 1.0976 0.000003 0.0000 1.0977 36. B(H 33,C 9) 1.1074 0.000018 0.0002 1.1076 37. B(H 34,C 9) 1.0986 0.000006 -0.0000 1.0986 38. B(H 35,C 10) 1.1031 0.000012 -0.0001 1.1030 39. B(H 36,C 10) 1.0973 0.000000 0.0000 1.0973 40. B(H 37,C 11) 1.1034 0.000007 0.0000 1.1035 41. B(H 38,C 11) 1.0992 -0.000000 0.0000 1.0992 42. B(H 39,C 13) 1.0974 -0.000010 0.0001 1.0974 43. B(H 40,C 13) 1.1010 0.000008 -0.0000 1.1010 44. B(H 41,C 13) 1.0991 0.000004 -0.0000 1.0991 45. B(H 42,C 14) 1.0992 0.000010 -0.0000 1.0992 46. B(H 43,C 14) 1.1008 0.000007 -0.0000 1.1008 47. B(H 44,C 14) 1.0988 0.000005 0.0000 1.0988 48. B(H 45,C 15) 1.1998 -0.000455 -0.0017 1.1981 49. B(H 45,C 8) 1.5289 -0.000494 0.0076 1.5365 0.48 50. B(H 46,C 16) 1.1007 -0.000024 -0.0001 1.1006 51. B(H 47,C 16) 1.0954 -0.000024 0.0001 1.0955 52. B(H 48,C 17) 1.1004 0.000001 -0.0001 1.1003 53. B(H 49,C 17) 1.0986 -0.000004 -0.0000 1.0985 54. B(H 50,C 18) 1.1069 -0.000008 -0.0000 1.1068 55. B(H 51,C 19) 1.1032 0.000010 -0.0000 1.1032 56. B(H 52,C 19) 1.1022 -0.000006 -0.0000 1.1021 57. A(H 20,C 0,H 21) 116.65 -0.000030 -0.01 116.64 58. A(C 1,C 0,H 21) 120.72 -0.000062 -0.01 120.71 59. A(C 1,C 0,H 20) 122.63 0.000092 0.02 122.65 60. A(C 2,C 1,H 22) 114.25 -0.000459 -0.05 114.20 61. A(C 0,C 1,C 2) 127.03 0.000595 0.05 127.08 62. A(C 0,C 1,H 22) 118.69 -0.000135 0.00 118.69 63. A(C 4,C 2,C 19) 108.55 -0.000097 -0.03 108.51 64. A(C 3,C 2,C 4) 110.78 -0.000119 0.04 110.83 65. A(C 1,C 2,C 4) 111.68 0.000319 0.02 111.70 66. A(C 1,C 2,C 3) 107.34 -0.000179 -0.01 107.33 67. A(C 3,C 2,C 19) 110.76 0.000250 -0.02 110.73 68. A(C 1,C 2,C 19) 107.70 -0.000168 0.00 107.70 69. A(H 24,C 3,H 25) 108.06 0.000010 -0.02 108.04 70. A(H 23,C 3,H 25) 107.70 0.000012 0.01 107.71 71. A(H 23,C 3,H 24) 107.55 -0.000014 -0.01 107.54 72. A(C 2,C 3,H 23) 110.48 0.000026 -0.01 110.47 73. A(C 2,C 3,H 25) 110.00 -0.000012 0.03 110.03 74. A(C 2,C 3,H 24) 112.87 -0.000021 -0.00 112.87 75. A(C 5,C 4,H 26) 108.37 -0.000062 0.08 108.45 76. A(C 2,C 4,H 27) 108.99 -0.000048 0.01 109.00 77. A(C 2,C 4,C 5) 113.49 0.000112 -0.05 113.44 78. A(C 2,C 4,H 26) 109.85 -0.000031 -0.01 109.84 79. A(C 5,C 4,H 27) 109.68 0.000041 -0.03 109.65 80. A(H 26,C 4,H 27) 106.20 -0.000020 0.01 106.21 81. A(C 6,C 5,H 28) 110.21 -0.000022 -0.02 110.19 82. A(C 4,C 5,C 6) 112.36 -0.000046 0.03 112.39 83. A(C 4,C 5,H 28) 108.45 0.000034 0.03 108.48 84. A(C 4,C 5,H 29) 109.72 0.000014 -0.03 109.69 85. A(C 6,C 5,H 29) 109.00 0.000005 0.00 109.00 86. A(H 28,C 5,H 29) 106.95 0.000018 -0.01 106.94 87. A(C 5,C 6,C 18) 109.14 -0.000020 0.06 109.20 88. A(C 7,C 6,C 18) 112.07 -0.000001 -0.03 112.04 89. A(C 8,C 6,C 18) 110.94 0.000036 -0.08 110.86 90. A(C 7,C 6,C 8) 101.20 -0.000044 0.06 101.26 91. A(C 5,C 6,C 8) 113.50 0.000027 -0.04 113.47 92. A(C 5,C 6,C 7) 109.85 0.000001 0.02 109.86 93. A(H 30,C 7,H 32) 107.87 -0.000004 0.02 107.89 94. A(C 6,C 7,H 32) 109.20 -0.000016 -0.02 109.18 95. A(H 30,C 7,H 31) 108.38 -0.000003 0.01 108.38 96. A(C 6,C 7,H 31) 112.96 0.000009 -0.01 112.94 97. A(C 6,C 7,H 30) 110.59 0.000005 0.00 110.59 98. A(H 31,C 7,H 32) 107.69 0.000009 0.01 107.70 99. A(C 6,C 8,C 15) 121.12 0.000018 -0.06 121.06 100. A(C 15,C 8,H 45) 47.68 -0.000046 -0.23 47.45 101. A(C 9,C 8,H 45) 103.61 -0.000033 0.28 103.89 102. A(C 6,C 8,H 45) 115.04 0.000014 -0.20 114.84 103. A(C 6,C 8,C 9) 118.72 0.000000 0.02 118.74 104. A(C 9,C 8,C 15) 120.12 -0.000021 0.03 120.15 105. A(C 8,C 9,C 10) 114.69 0.000036 0.08 114.77 106. A(C 10,C 9,H 34) 111.92 -0.000001 0.03 111.95 107. A(H 33,C 9,H 34) 105.03 0.000004 -0.05 104.98 108. A(C 8,C 9,H 34) 108.73 -0.000023 0.05 108.77 109. A(C 10,C 9,H 33) 111.06 0.000003 -0.00 111.06 110. A(C 8,C 9,H 33) 104.75 -0.000024 -0.13 104.62 111. A(C 9,C 10,C 11) 109.38 -0.000025 0.03 109.41 112. A(C 11,C 10,H 36) 111.35 0.000012 -0.00 111.35 113. A(H 35,C 10,H 36) 106.27 -0.000013 0.00 106.27 114. A(C 9,C 10,H 36) 109.35 0.000021 -0.01 109.34 115. A(C 11,C 10,H 35) 110.80 0.000026 -0.00 110.79 116. A(C 9,C 10,H 35) 109.63 -0.000022 -0.01 109.62 117. A(C 10,C 11,C 12) 112.74 -0.000049 -0.00 112.74 118. A(H 37,C 11,H 38) 106.53 0.000009 0.00 106.53 119. A(C 12,C 11,H 38) 108.39 0.000005 -0.00 108.39 120. A(C 10,C 11,H 38) 111.29 0.000007 -0.02 111.26 121. A(C 12,C 11,H 37) 109.08 -0.000010 0.00 109.08 122. A(C 10,C 11,H 37) 108.61 0.000041 0.03 108.64 123. A(C 11,C 12,C 14) 110.53 0.000017 -0.05 110.48 124. A(C 11,C 12,C 13) 107.30 -0.000019 0.01 107.31 125. A(C 14,C 12,C 15) 109.41 -0.000003 0.00 109.42 126. A(C 13,C 12,C 15) 109.21 0.000031 0.11 109.32 127. A(C 11,C 12,C 15) 111.19 -0.000016 -0.04 111.16 128. A(C 13,C 12,C 14) 109.14 -0.000009 -0.05 109.09 129. A(H 39,C 13,H 41) 107.19 -0.000015 0.02 107.21 130. A(H 40,C 13,H 41) 107.62 -0.000007 0.00 107.62 131. A(C 12,C 13,H 41) 108.22 0.000025 0.01 108.23 132. A(H 39,C 13,H 40) 108.99 0.000008 0.00 109.00 133. A(C 12,C 13,H 40) 111.80 -0.000028 0.01 111.80 134. A(C 12,C 13,H 39) 112.79 0.000016 -0.03 112.75 135. A(H 43,C 14,H 44) 107.75 0.000002 -0.01 107.74 136. A(H 42,C 14,H 44) 107.41 0.000002 -0.01 107.40 137. A(C 12,C 14,H 44) 109.49 0.000033 -0.01 109.48 138. A(H 42,C 14,H 43) 108.30 0.000019 -0.01 108.28 139. A(C 12,C 14,H 43) 111.96 -0.000025 0.03 111.99 140. A(C 12,C 14,H 42) 111.75 -0.000030 0.01 111.76 141. A(C 16,C 15,H 45) 105.48 0.000003 0.08 105.56 142. A(C 12,C 15,C 16) 115.78 -0.000074 -0.05 115.73 143. A(C 12,C 15,H 45) 107.05 0.000065 -0.18 106.86 144. A(C 8,C 15,H 45) 70.43 -0.000035 0.43 70.86 0.26 145. A(C 8,C 15,C 16) 121.02 0.000022 -0.01 121.01 146. A(C 8,C 15,C 12) 121.58 0.000049 -0.02 121.55 147. A(H 46,C 16,H 47) 105.51 0.000032 -0.01 105.50 148. A(C 15,C 16,C 17) 115.86 -0.000042 0.16 116.02 149. A(C 17,C 16,H 47) 109.97 -0.000057 -0.13 109.84 150. A(C 15,C 16,H 47) 107.88 0.000057 -0.10 107.79 151. A(C 17,C 16,H 46) 110.04 -0.000036 0.11 110.14 152. A(C 15,C 16,H 46) 107.03 0.000057 -0.05 106.99 153. A(C 16,C 17,C 18) 111.72 -0.000062 0.23 111.95 154. A(C 18,C 17,H 49) 109.91 0.000014 -0.05 109.86 155. A(C 16,C 17,H 49) 109.21 0.000004 0.02 109.23 156. A(C 18,C 17,H 48) 109.25 0.000033 -0.13 109.13 157. A(H 48,C 17,H 49) 105.99 -0.000009 -0.03 105.96 158. A(C 16,C 17,H 48) 110.59 0.000024 -0.06 110.54 159. A(C 6,C 18,C 17) 110.79 0.000003 -0.00 110.79 160. A(C 19,C 18,H 50) 107.65 0.000019 0.04 107.69 161. A(C 17,C 18,H 50) 108.17 -0.000006 0.09 108.27 162. A(C 6,C 18,H 50) 106.15 -0.000033 0.02 106.16 163. A(C 17,C 18,C 19) 111.73 -0.000025 -0.14 111.60 164. A(C 6,C 18,C 19) 112.06 0.000040 -0.00 112.06 165. A(H 51,C 19,H 52) 105.81 0.000000 0.01 105.82 166. A(C 18,C 19,H 52) 108.22 -0.000031 -0.00 108.22 167. A(C 2,C 19,H 52) 109.36 -0.000012 0.04 109.40 168. A(C 18,C 19,H 51) 109.52 0.000033 -0.03 109.48 169. A(C 2,C 19,H 51) 109.08 0.000001 -0.04 109.04 170. A(C 2,C 19,C 18) 114.49 0.000008 0.02 114.51 171. A(C 8,H 45,C 15) 61.89 0.000081 -0.20 61.69 172. D(H 22,C 1,C 0,H 20) -179.82 -0.000064 0.08 -179.74 173. D(C 2,C 1,C 0,H 21) 177.99 -0.000038 0.18 178.17 174. D(H 22,C 1,C 0,H 21) 0.17 -0.000039 0.01 0.19 175. D(C 2,C 1,C 0,H 20) -2.00 -0.000062 0.25 -1.75 176. D(C 3,C 2,C 1,C 0) -103.98 0.000819 -2.52 -106.50 177. D(C 4,C 2,C 1,H 22) -164.46 0.000757 -2.30 -166.77 178. D(C 19,C 2,C 1,C 0) 136.72 0.000712 -2.49 134.23 179. D(C 4,C 2,C 1,C 0) 17.64 0.000750 -2.46 15.17 180. D(C 3,C 2,C 1,H 22) 73.92 0.000826 -2.36 71.56 181. D(H 24,C 3,C 2,C 19) -58.90 -0.000043 -0.04 -58.94 182. D(H 24,C 3,C 2,C 4) 61.61 -0.000078 -0.07 61.54 183. D(H 23,C 3,C 2,C 4) -177.94 -0.000093 -0.09 -178.03 184. D(H 23,C 3,C 2,C 1) -55.77 0.000113 -0.04 -55.81 185. D(H 24,C 3,C 2,C 1) -176.22 0.000127 -0.03 -176.24 186. D(H 23,C 3,C 2,C 19) 61.55 -0.000058 -0.06 61.49 187. D(H 26,C 4,C 2,C 19) 174.59 0.000003 0.23 174.82 188. D(C 5,C 4,C 2,C 1) 171.69 -0.000050 0.17 171.86 189. D(H 26,C 4,C 2,C 3) 52.78 -0.000170 0.25 53.03 190. D(H 26,C 4,C 2,C 1) -66.83 -0.000076 0.23 -66.60 191. D(C 5,C 4,C 2,C 19) 53.11 0.000028 0.17 53.28 192. D(C 5,C 4,C 2,C 3) -68.70 -0.000144 0.19 -68.51 193. D(H 28,C 5,C 4,H 27) -56.75 0.000016 -0.12 -56.87 194. D(H 28,C 5,C 4,H 26) 58.78 -0.000020 -0.09 58.69 195. D(C 6,C 5,C 4,H 27) 65.33 -0.000018 -0.11 65.22 196. D(H 28,C 5,C 4,C 2) -178.91 -0.000030 -0.08 -178.99 197. D(C 6,C 5,C 4,H 26) -179.14 -0.000054 -0.08 -179.22 198. D(C 6,C 5,C 4,C 2) -56.83 -0.000064 -0.07 -56.90 199. D(C 8,C 6,C 5,C 4) 178.98 0.000026 -0.20 178.78 200. D(C 7,C 6,C 5,H 29) 169.61 -0.000003 -0.11 169.50 201. D(C 7,C 6,C 5,C 4) -68.55 -0.000012 -0.13 -68.68 202. D(C 7,C 6,C 5,H 28) 52.52 -0.000015 -0.09 52.43 203. D(C 8,C 6,C 5,H 29) 57.14 0.000035 -0.18 56.97 204. D(C 8,C 6,C 5,H 28) -59.94 0.000023 -0.16 -60.10 205. D(H 31,C 7,C 6,C 8) -45.46 0.000054 -0.25 -45.71 206. D(H 31,C 7,C 6,C 5) -165.71 0.000046 -0.25 -165.96 207. D(H 30,C 7,C 6,C 18) -165.55 0.000077 -0.32 -165.87 208. D(H 30,C 7,C 6,C 8) 76.19 0.000060 -0.25 75.94 209. D(H 31,C 7,C 6,C 18) 72.79 0.000071 -0.32 72.47 210. D(H 30,C 7,C 6,C 5) -44.05 0.000052 -0.25 -44.30 211. D(C 15,C 8,C 6,C 7) 93.35 0.000085 -0.44 92.91 212. D(C 15,C 8,C 6,C 5) -149.04 0.000071 -0.40 -149.43 213. D(C 9,C 8,C 6,C 18) 151.91 0.000013 -0.53 151.39 214. D(C 9,C 8,C 6,C 7) -89.02 0.000004 -0.56 -89.58 215. D(C 9,C 8,C 6,C 5) 28.60 -0.000009 -0.52 28.08 216. D(C 15,C 8,C 6,C 18) -25.72 0.000094 -0.41 -26.12 217. D(H 33,C 9,C 8,H 45) -163.39 0.000000 0.02 -163.37 218. D(H 33,C 9,C 8,C 15) -114.72 -0.000068 -0.10 -114.82 219. D(H 33,C 9,C 8,C 6) 67.63 0.000010 0.02 67.65 220. D(C 10,C 9,C 8,H 45) -41.38 0.000010 -0.02 -41.41 221. D(C 10,C 9,C 8,C 15) 7.29 -0.000059 -0.15 7.14 222. D(C 10,C 9,C 8,C 6) -170.37 0.000020 -0.02 -170.39 223. D(H 35,C 10,C 9,H 33) -166.59 -0.000002 0.13 -166.46 224. D(H 35,C 10,C 9,C 8) 74.90 0.000001 0.24 75.15 225. D(C 11,C 10,C 9,H 34) -171.24 0.000002 0.08 -171.16 226. D(C 11,C 10,C 9,H 33) 71.74 -0.000005 0.12 71.86 227. D(C 11,C 10,C 9,C 8) -46.77 -0.000002 0.24 -46.54 228. D(H 35,C 10,C 9,H 34) -49.56 0.000005 0.09 -49.48 229. D(H 37,C 11,C 10,H 35) -177.80 0.000022 -0.03 -177.83 230. D(H 37,C 11,C 10,C 9) -56.83 -0.000004 -0.02 -56.86 231. D(H 37,C 11,C 10,H 36) 64.14 0.000013 -0.02 64.12 232. D(C 12,C 11,C 10,H 36) -174.85 -0.000003 -0.00 -174.85 233. D(C 12,C 11,C 10,H 35) -56.80 0.000006 -0.01 -56.80 234. D(C 12,C 11,C 10,C 9) 64.17 -0.000020 -0.00 64.17 235. D(C 14,C 12,C 11,H 38) -41.49 0.000043 -0.32 -41.81 236. D(C 14,C 12,C 11,H 37) -157.10 0.000034 -0.32 -157.42 237. D(C 14,C 12,C 11,C 10) 82.16 0.000021 -0.35 81.81 238. D(C 13,C 12,C 11,H 38) 77.41 0.000029 -0.39 77.02 239. D(C 13,C 12,C 11,H 37) -38.20 0.000021 -0.39 -38.59 240. D(C 13,C 12,C 11,C 10) -158.93 0.000008 -0.43 -159.36 241. D(H 40,C 13,C 12,C 15) -48.61 0.000024 -0.25 -48.86 242. D(H 40,C 13,C 12,C 14) -168.18 0.000015 -0.29 -168.48 243. D(H 40,C 13,C 12,C 11) 72.02 0.000011 -0.22 71.80 244. D(H 39,C 13,C 12,C 15) 74.63 0.000026 -0.27 74.37 245. D(H 39,C 13,C 12,C 14) -44.94 0.000017 -0.31 -45.25 246. D(H 39,C 13,C 12,C 11) -164.74 0.000013 -0.24 -164.97 247. D(H 43,C 14,C 12,C 15) 66.72 -0.000004 -0.07 66.65 248. D(H 43,C 14,C 12,C 13) -173.84 0.000026 0.04 -173.79 249. D(H 43,C 14,C 12,C 11) -56.05 0.000007 0.00 -56.05 250. D(H 42,C 14,C 12,C 15) -54.97 0.000010 -0.08 -55.05 251. D(H 42,C 14,C 12,C 13) 64.48 0.000040 0.03 64.51 252. D(H 42,C 14,C 12,C 11) -177.74 0.000021 -0.01 -177.75 253. D(C 16,C 15,C 12,C 14) 70.96 -0.000073 0.84 71.81 254. D(C 16,C 15,C 12,C 13) -48.44 -0.000079 0.83 -47.61 255. D(C 8,C 15,C 12,C 14) -123.43 -0.000083 0.49 -122.94 256. D(C 8,C 15,C 12,C 13) 117.17 -0.000088 0.48 117.65 257. D(C 8,C 15,C 12,C 11) -1.05 -0.000074 0.41 -0.64 258. D(C 16,C 15,C 8,H 45) -96.70 0.000022 -0.35 -97.05 259. D(C 16,C 15,C 8,C 9) -177.48 0.000086 -0.57 -178.05 260. D(C 16,C 15,C 8,C 6) 0.12 0.000005 -0.70 -0.57 261. D(C 16,C 15,C 12,C 11) -166.66 -0.000065 0.76 -165.89 262. D(C 12,C 15,C 8,H 45) 98.43 0.000045 0.03 98.46 263. D(C 12,C 15,C 8,C 9) 17.66 0.000109 -0.19 17.47 0.26 264. D(C 12,C 15,C 8,C 6) -164.74 0.000027 -0.32 -165.06 265. D(H 46,C 16,C 15,H 45) 43.34 -0.000151 1.42 44.76 266. D(H 46,C 16,C 15,C 12) -74.79 -0.000192 1.62 -73.17 267. D(H 46,C 16,C 15,C 8) 119.51 -0.000188 1.97 121.48 268. D(C 17,C 16,C 15,H 45) -79.80 -0.000119 1.21 -78.59 269. D(C 17,C 16,C 15,C 12) 162.06 -0.000160 1.40 163.47 270. D(C 17,C 16,C 15,C 8) -3.63 -0.000156 1.76 -1.87 271. D(H 48,C 17,C 16,H 47) 34.04 0.000150 -1.69 32.35 272. D(H 48,C 17,C 16,H 46) 149.85 0.000135 -1.72 148.13 273. D(H 48,C 17,C 16,C 15) -88.59 0.000151 -1.58 -90.17 274. D(C 18,C 17,C 16,H 47) 155.97 0.000166 -1.74 154.23 275. D(C 18,C 17,C 16,H 46) -88.22 0.000150 -1.76 -89.98 276. D(C 18,C 17,C 16,C 15) 33.34 0.000166 -1.62 31.71 277. D(C 19,C 18,C 17,H 49) 53.09 -0.000073 0.56 53.65 278. D(C 19,C 18,C 17,H 48) -62.82 -0.000088 0.70 -62.12 279. D(C 19,C 18,C 17,C 16) 174.49 -0.000100 0.71 175.19 280. D(C 6,C 18,C 17,H 49) 178.82 -0.000037 0.45 179.27 281. D(C 6,C 18,C 17,H 48) 62.91 -0.000052 0.60 63.51 282. D(C 6,C 18,C 17,C 16) -59.79 -0.000064 0.60 -59.18 283. D(C 19,C 18,C 6,C 8) -179.09 -0.000049 0.27 -178.81 284. D(C 19,C 18,C 6,C 7) 68.61 -0.000016 0.26 68.87 285. D(C 19,C 18,C 6,C 5) -53.30 -0.000003 0.22 -53.08 286. D(C 17,C 18,C 6,C 8) 55.37 -0.000049 0.46 55.82 287. D(C 17,C 18,C 6,C 7) -56.94 -0.000016 0.44 -56.49 288. D(C 17,C 18,C 6,C 5) -178.84 -0.000003 0.40 -178.44 289. D(C 2,C 19,C 18,H 50) -61.83 0.000009 -0.14 -61.97 290. D(C 2,C 19,C 18,C 17) 179.54 0.000018 -0.20 179.34 291. D(C 2,C 19,C 18,C 6) 54.51 0.000002 -0.09 54.42 292. D(H 51,C 19,C 2,C 4) 70.66 0.000103 -0.18 70.47 293. D(H 51,C 19,C 2,C 3) -167.51 0.000050 -0.17 -167.68 294. D(H 51,C 19,C 2,C 1) -50.42 -0.000126 -0.19 -50.60 295. D(C 18,C 19,C 2,C 4) -52.44 0.000054 -0.13 -52.56 296. D(C 18,C 19,C 2,C 3) 69.39 0.000001 -0.11 69.28 297. D(H 51,C 19,C 18,C 6) -68.35 -0.000030 -0.03 -68.38 298. D(C 18,C 19,C 2,C 1) -173.51 -0.000175 -0.13 -173.64 299. D(H 51,C 19,C 18,H 50) 175.31 -0.000023 -0.08 175.23 300. D(H 51,C 19,C 18,C 17) 56.68 -0.000014 -0.14 56.54 301. D(C 8,H 45,C 15,C 16) 117.97 0.000019 0.02 117.99 302. D(C 8,H 45,C 15,C 12) -118.18 -0.000032 -0.09 -118.27 303. D(C 15,H 45,C 8,C 9) 118.55 0.000011 -0.16 118.39 304. D(C 15,H 45,C 8,C 6) -110.25 -0.000006 -0.04 -110.29 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 7.032 %) Internal coordinates : 0.000 s ( 0.148 %) B/P matrices and projection : 0.012 s (37.006 %) Hessian update/contruction : 0.002 s ( 5.434 %) Making the step : 0.012 s (38.425 %) Converting the step to Cartesian: 0.001 s ( 2.556 %) Storing new data : 0.000 s ( 0.142 %) Checking convergence : 0.000 s ( 0.139 %) Final printing : 0.003 s ( 9.115 %) Total time : 0.032 s Time for energy+gradient : 72.241 s Time for complete geometry iter : 72.475 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 41 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.462947 -0.091255 -1.620442 C 4.544452 -0.964319 -1.212155 C 3.317958 -0.673664 -0.373770 C 3.586357 -1.224985 1.037827 C 3.008279 0.828235 -0.323028 C 1.671793 1.151320 0.345207 C 0.486615 0.438812 -0.337153 C 0.254503 1.038649 -1.757570 C -0.840104 0.717343 0.320291 C -1.026828 2.012289 1.041295 C -2.304069 2.106818 1.860229 C -3.473406 1.613575 1.029222 C -3.357843 0.122994 0.665855 C -4.260866 -0.121904 -0.555787 C -3.840641 -0.753299 1.831122 C -1.890114 -0.255950 0.306306 C -1.703486 -1.607293 -0.388782 C -0.363023 -1.820512 -1.089776 C 0.768494 -1.085448 -0.387983 C 2.122943 -1.398086 -1.024531 H 5.400378 0.976573 -1.399497 H 6.326452 -0.421116 -2.199913 H 4.674253 -2.023410 -1.467192 H 3.842044 -2.293763 0.991178 H 2.721168 -1.120026 1.709646 H 4.436430 -0.697488 1.492625 H 3.806107 1.355985 0.220902 H 3.016727 1.231325 -1.348939 H 1.524416 2.240692 0.321282 H 1.705999 0.854756 1.407253 H 0.307374 2.135563 -1.727036 H -0.713122 0.750246 -2.191514 H 1.042781 0.681808 -2.432986 H -1.007191 2.781310 0.244445 H -0.133542 2.210498 1.649244 H -2.198534 1.509198 2.781262 H -2.452898 3.145015 2.182763 H -3.522191 2.208443 0.101122 H -4.427783 1.770207 1.551521 H -4.455285 -1.187312 -0.733098 H -3.840262 0.322772 -1.470944 H -5.231231 0.358889 -0.367924 H -3.730021 -1.824108 1.608898 H -3.296622 -0.535991 2.763113 H -4.907491 -0.564257 2.014319 H -1.289905 -0.340508 1.339813 H -1.860682 -2.385460 0.373423 H -2.522142 -1.730597 -1.106172 H -0.416872 -1.484667 -2.136147 H -0.142014 -2.895885 -1.128698 H 0.804398 -1.427361 0.664099 H 2.091493 -1.147349 -2.098436 H 2.283810 -2.487298 -0.974791 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.323473 -0.172446 -3.062192 1 C 6.0000 0 12.011 8.587770 -1.822299 -2.290640 2 C 6.0000 0 12.011 6.270031 -1.273041 -0.706323 3 C 6.0000 0 12.011 6.777232 -2.314886 1.961208 4 C 6.0000 0 12.011 5.684823 1.565138 -0.610435 5 C 6.0000 0 12.011 3.159231 2.175680 0.652347 6 C 6.0000 0 12.011 0.919568 0.829235 -0.637126 7 C 6.0000 0 12.011 0.480940 1.962762 -3.321326 8 C 6.0000 0 12.011 -1.587567 1.355581 0.605263 9 C 6.0000 0 12.011 -1.940424 3.802676 1.967762 10 C 6.0000 0 12.011 -4.354060 3.981309 3.515324 11 C 6.0000 0 12.011 -6.563787 3.049215 1.944947 12 C 6.0000 0 12.011 -6.345404 0.232425 1.258284 13 C 6.0000 0 12.011 -8.051870 -0.230365 -1.050286 14 C 6.0000 0 12.011 -7.257760 -1.423530 3.460318 15 C 6.0000 0 12.011 -3.571798 -0.483676 0.578835 16 C 6.0000 0 12.011 -3.219122 -3.037344 -0.734692 17 C 6.0000 0 12.011 -0.686015 -3.440270 -2.059378 18 C 6.0000 0 12.011 1.452243 -2.051200 -0.733182 19 C 6.0000 0 12.011 4.011782 -2.642000 -1.936083 20 H 1.0000 0 1.008 10.205236 1.845455 -2.644665 21 H 1.0000 0 1.008 11.955262 -0.795794 -4.157232 22 H 1.0000 0 1.008 8.833058 -3.823691 -2.772591 23 H 1.0000 0 1.008 7.260411 -4.334584 1.873054 24 H 1.0000 0 1.008 5.142263 -2.116543 3.230763 25 H 1.0000 0 1.008 8.383637 -1.318062 2.820653 26 H 1.0000 0 1.008 7.192500 2.562440 0.417444 27 H 1.0000 0 1.008 5.700788 2.326867 -2.549125 28 H 1.0000 0 1.008 2.880729 4.234294 0.607136 29 H 1.0000 0 1.008 3.223870 1.615255 2.659323 30 H 1.0000 0 1.008 0.580853 4.035629 -3.263624 31 H 1.0000 0 1.008 -1.347605 1.417760 -4.141361 32 H 1.0000 0 1.008 1.970571 1.288430 -4.597677 33 H 1.0000 0 1.008 -1.903314 5.255914 0.461933 34 H 1.0000 0 1.008 -0.252358 4.177235 3.116619 35 H 1.0000 0 1.008 -4.154628 2.851971 5.255824 36 H 1.0000 0 1.008 -4.635305 5.943217 4.124825 37 H 1.0000 0 1.008 -6.655976 4.173352 0.191092 38 H 1.0000 0 1.008 -8.367297 3.345206 2.931949 39 H 1.0000 0 1.008 -8.419269 -2.243695 -1.385355 40 H 1.0000 0 1.008 -7.257043 0.609951 -2.779682 41 H 1.0000 0 1.008 -9.885593 0.678202 -0.695276 42 H 1.0000 0 1.008 -7.048719 -3.447064 3.040377 43 H 1.0000 0 1.008 -6.229713 -1.012876 5.221527 44 H 1.0000 0 1.008 -9.273814 -1.066292 3.806511 45 H 1.0000 0 1.008 -2.437567 -0.643467 2.531880 46 H 1.0000 0 1.008 -3.516179 -4.507867 0.705667 47 H 1.0000 0 1.008 -4.766159 -3.270355 -2.090361 48 H 1.0000 0 1.008 -0.787774 -2.805613 -4.036733 49 H 1.0000 0 1.008 -0.268368 -5.472430 -2.132929 50 H 1.0000 0 1.008 1.520091 -2.697321 1.254965 51 H 1.0000 0 1.008 3.952349 -2.168175 -3.965470 52 H 1.0000 0 1.008 4.315776 -4.700312 -1.842088 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331380306052 0.00000000 0.00000000 C 2 1 0 1.513821916272 127.07579339 0.00000000 C 3 2 1 1.539025213698 107.33091206 253.50219587 C 3 2 1 1.534332970615 111.70219415 15.17295744 C 5 3 2 1.528762877671 113.43908791 171.86011265 C 6 5 3 1.542053974755 112.38547697 303.09995192 C 7 6 5 1.559251426177 109.86238741 291.31745087 C 7 6 5 1.506650246321 113.47046840 178.78250823 C 9 7 6 1.493853384502 118.74603193 28.07733597 C 10 9 7 1.520175660957 114.76704274 189.60843813 C 11 10 9 1.516974369400 109.40982176 313.46373348 C 12 11 10 1.538577747538 112.73589773 64.16947179 C 13 12 11 1.538777541367 107.31381621 200.63916036 C 13 12 11 1.535848399009 110.48514398 81.81181824 C 9 7 6 1.431787611669 121.05392217 210.56771450 C 16 9 7 1.531047360261 120.99938247 359.42798840 C 17 16 9 1.527643313817 116.00678032 358.12762677 C 18 17 16 1.520908924591 111.93914471 31.71064624 C 19 18 17 1.528878264738 111.60147295 175.19633206 H 1 2 3 1.092239452989 122.65289526 358.24832890 H 1 2 3 1.090979277961 120.70724659 178.17046035 H 2 1 3 1.097071633692 118.69467687 182.01582742 H 4 3 2 1.099927120230 110.47035584 304.19111984 H 4 3 2 1.100412689200 112.87250624 183.75510138 H 4 3 2 1.098962491757 110.03108049 62.98383451 H 5 3 2 1.100413133898 109.84439651 293.40175598 H 5 3 2 1.102290859946 109.00355515 49.38612404 H 6 5 3 1.099555301469 108.48430351 181.01023436 H 6 5 3 1.103205556243 109.68706299 64.52475704 H 8 7 6 1.098612201832 110.58629755 315.69589220 H 8 7 6 1.098990659828 112.94284891 194.04054010 H 8 7 6 1.097681951977 109.18164191 74.25224139 H 10 9 7 1.107586798446 104.62058078 67.65110476 H 10 9 7 1.098566612001 108.77548465 315.88638802 H 11 10 9 1.102991345627 109.61866488 75.14570071 H 11 10 9 1.097283164445 109.33804711 191.26972231 H 12 11 10 1.103456961020 108.63533232 303.14315885 H 12 11 10 1.099165548828 111.26346162 186.18404297 H 14 13 12 1.097420658973 112.75215081 195.02628789 H 14 13 12 1.100979913043 111.80440634 71.80137299 H 14 13 12 1.099118584202 108.22720702 313.44457531 H 15 13 12 1.099204569432 111.76487486 182.24684731 H 15 13 12 1.100812408864 111.98540007 303.94907181 H 15 13 12 1.098847933050 109.48331412 63.38076791 H 16 9 7 1.198139467940 70.86309782 96.47991103 H 17 16 9 1.100550234684 106.99249183 121.48344876 H 17 16 9 1.095468036347 107.79189376 234.53207412 H 18 17 16 1.100265755939 110.53916597 269.82714729 H 18 17 16 1.098538503917 109.23371061 153.61495361 H 19 18 17 1.106828724242 108.26670738 56.84743599 H 20 19 18 1.103236302429 109.48440360 56.53609534 H 20 19 18 1.102149852732 108.21616728 301.64072266 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.515944158535 0.00000000 0.00000000 C 2 1 0 2.860708837283 127.07579339 0.00000000 C 3 2 1 2.908336167089 107.33091206 253.50219587 C 3 2 1 2.899469112708 111.70219415 15.17295744 C 5 3 2 2.888943162504 113.43908791 171.86011265 C 6 5 3 2.914059696012 112.38547697 303.09995192 C 7 6 5 2.946558169400 109.86238741 291.31745087 C 7 6 5 2.847156345151 113.47046840 178.78250823 C 9 7 6 2.822973780941 118.74603193 28.07733597 C 10 9 7 2.872715674662 114.76704274 189.60843813 C 11 10 9 2.866666110343 109.40982176 313.46373348 C 12 11 10 2.907490578592 112.73589773 64.16947179 C 13 12 11 2.907868134212 107.31381621 200.63916036 C 13 12 11 2.902332857348 110.48514398 81.81181824 C 9 7 6 2.705686467996 121.05392217 210.56771450 C 16 9 7 2.893260208956 120.99938247 359.42798840 C 17 16 9 2.886827493429 116.00678032 358.12762677 C 18 17 16 2.874101342113 111.93914471 31.71064624 C 19 18 17 2.889161212460 111.60147295 175.19633206 H 1 2 3 2.064033438812 122.65289526 358.24832890 H 1 2 3 2.061652053130 120.70724659 178.17046035 H 2 1 3 2.073164936972 118.69467687 182.01582742 H 4 3 2 2.078561024508 110.47035584 304.19111984 H 4 3 2 2.079478616881 112.87250624 183.75510138 H 4 3 2 2.076738140873 110.03108049 62.98383451 H 5 3 2 2.079479457236 109.84439651 293.40175598 H 5 3 2 2.083027845222 109.00355515 49.38612404 H 6 5 3 2.077858388879 108.48430351 181.01023436 H 6 5 3 2.084756370720 109.68706299 64.52475704 H 8 7 6 2.076076188847 110.58629755 315.69589220 H 8 7 6 2.076791370812 112.94284891 194.04054010 H 8 7 6 2.074318271385 109.18164191 74.25224139 H 10 9 7 2.093035718609 104.62058078 67.65110476 H 10 9 7 2.075990036551 108.77548465 315.88638802 H 11 10 9 2.084351571321 109.61866488 75.14570071 H 11 10 9 2.073564672164 109.33804711 191.26972231 H 12 11 10 2.085231456898 108.63533232 303.14315885 H 12 11 10 2.077121863125 111.26346162 186.18404297 H 14 13 12 2.073824499167 112.75215081 195.02628789 H 14 13 12 2.080550514600 111.80440634 71.80137299 H 14 13 12 2.077033112845 108.22720702 313.44457531 H 15 13 12 2.077195601382 111.76487486 182.24684731 H 15 13 12 2.080233977575 111.98540007 303.94907181 H 15 13 12 2.076521656291 109.48331412 63.38076791 H 16 9 7 2.264155464649 70.86309782 96.47991103 H 17 16 9 2.079738540176 106.99249183 121.48344876 H 17 16 9 2.070134577160 107.79189376 234.53207412 H 18 17 16 2.079200953256 110.53916597 269.82714729 H 18 17 16 2.075936919971 109.23371061 153.61495361 H 19 18 17 2.091603165974 108.26670738 56.84743599 H 20 19 18 2.084814472592 109.48440360 56.53609534 H 20 19 18 2.082761380205 108.21616728 301.64072266 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19162 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43537 la=0 lb=0: 6659 shell pairs la=1 lb=0: 7319 shell pairs la=1 lb=1: 2043 shell pairs la=2 lb=0: 1946 shell pairs la=2 lb=1: 1051 shell pairs la=2 lb=2: 144 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.825779704835 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.370e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.033 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554584 Total number of batches ... 8690 Average number of points per batch ... 63 Average number of grid points per atom ... 10464 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57807 Total number of batches ... 483 Average number of points per batch ... 119 Average number of grid points per atom ... 1091 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124941 Total number of batches ... 1003 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243070 Total number of batches ... 1923 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7728004011416942 0.00e+00 5.55e-05 2.75e-03 1.27e-02 0.700 5.5 2 -780.7731092120086487 -3.09e-04 5.10e-05 2.64e-03 1.05e-02 0.700 2.1 ***Turning on AO-DIIS*** 3 -780.7733698279741930 -2.61e-04 4.62e-05 2.55e-03 8.41e-03 0.700 2.0 4 -780.7735766302182583 -2.07e-04 1.23e-04 6.91e-03 6.35e-03 0.000 2.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7741690079694763 -5.92e-04 1.20e-05 5.67e-04 7.54e-04 2.3 *** Restarting incremental Fock matrix formation *** 6 -780.7741742134378455 -5.21e-06 7.40e-06 3.34e-04 2.10e-04 5.5 7 -780.7741754852961549 -1.27e-06 3.71e-06 1.54e-04 6.62e-05 2.9 8 -780.7741756641710253 -1.79e-07 9.46e-07 3.75e-05 6.10e-06 2.7 9 -780.7741756600942153 4.08e-09 4.38e-07 1.99e-05 5.68e-06 2.2 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.723 sec) Old exchange energy : -62.123729043 Eh New exchange energy : -62.123731905 Eh Exchange energy change after final integration : -0.000002862 Eh Total energy after final integration : -780.774178522 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77417852192718 Eh -21245.94552 eV Components: Nuclear Repulsion : 1735.82577970483521 Eh 47234.22081 eV Electronic Energy : -2516.59995536492943 Eh -68480.16625 eV One Electron Energy: -4480.68118786097057 Eh -121925.53370 eV Two Electron Energy: 1964.08123249604114 Eh 53445.36745 eV Virial components: Potential Energy : -1551.96777050878063 Eh -42231.19003 eV Kinetic Energy : 771.19359198685345 Eh 20985.24451 eV Virial Ratio : 2.01242306294376 DFT components: N(Alpha) : 76.000002988559 electrons N(Beta) : 76.000002988559 electrons N(Total) : 152.000005977119 electrons E(XC) : -58.013410929901 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.0768e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.9935e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.3837e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 7.5393e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.6850e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.9089e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 36 sec Finished LeanSCF after 39.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 105.8 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1645, 0.0025, -0.0482) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.774178521927 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.0 sec) XC gradient ... done ( 5.2 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000573779 -0.000197260 0.000816970 2 C : -0.000498176 0.000402689 -0.000396157 3 C : 0.000377775 -0.000311219 0.000361539 4 C : 0.000394967 0.000490018 0.000137592 5 C : -0.000392905 -0.000186752 -0.000320984 6 C : 0.000023425 0.000023913 0.000031401 7 C : -0.000005739 -0.000092057 0.000073210 8 C : -0.000059077 -0.000034518 -0.000022879 9 C : -0.000288655 -0.000318093 -0.000000670 10 C : -0.000037498 -0.000130861 0.000072676 11 C : 0.000014686 0.000018116 -0.000029091 12 C : -0.000004467 -0.000024015 0.000002127 13 C : -0.000032909 0.000008367 -0.000120447 14 C : 0.000015051 0.000102010 -0.000008236 15 C : -0.000079766 -0.000035072 -0.000100317 16 C : 0.000499344 0.000412663 0.000286032 17 C : -0.000177988 -0.000322418 0.000372406 18 C : -0.000251915 0.000028637 -0.000367524 19 C : 0.000018864 -0.000022103 0.000097008 20 C : 0.000030564 -0.000192486 0.000007222 21 H : 0.000007884 -0.000088357 -0.000111350 22 H : 0.000014434 -0.000015424 0.000034055 23 H : -0.000504382 0.000098807 -0.000539363 24 H : -0.000012135 -0.000020626 0.000012394 25 H : 0.000006923 -0.000007973 -0.000023811 26 H : 0.000000063 0.000009015 -0.000009341 27 H : -0.000079802 0.000007490 0.000078543 28 H : 0.000047921 -0.000013079 -0.000032222 29 H : -0.000017488 -0.000007808 0.000006784 30 H : 0.000004731 -0.000011413 -0.000002752 31 H : 0.000081169 -0.000005465 -0.000020571 32 H : -0.000033433 0.000070488 0.000034105 33 H : 0.000006797 -0.000005086 0.000006539 34 H : 0.000018273 -0.000000493 -0.000020303 35 H : 0.000004386 -0.000009724 -0.000001218 36 H : 0.000020190 -0.000005268 0.000001845 37 H : -0.000005043 -0.000004685 0.000011884 38 H : -0.000033625 -0.000022581 -0.000021093 39 H : 0.000017662 -0.000010637 0.000031726 40 H : -0.000054226 0.000019199 0.000026602 41 H : 0.000030549 -0.000021887 -0.000005713 42 H : -0.000006296 -0.000006845 -0.000010636 43 H : 0.000022639 0.000001205 -0.000002527 44 H : 0.000001833 0.000026895 0.000004538 45 H : -0.000006688 -0.000005900 0.000011103 46 H : -0.000132437 0.000272659 -0.000562864 47 H : 0.000383565 0.000097434 0.000154565 48 H : 0.000053247 -0.000201425 0.000033132 49 H : 0.000032528 0.000256288 0.000082312 50 H : 0.000016906 0.000006712 -0.000058945 51 H : -0.000013814 0.000012846 0.000004630 52 H : 0.000014308 -0.000039551 -0.000013503 53 H : -0.000005999 0.000005629 0.000009577 Difference to translation invariance: : -0.0000000001 -0.0000000000 -0.0000000000 Difference to rotation invariance: : -0.0004656700 0.0001593100 0.0003671638 Norm of the Cartesian gradient ... 0.0023053504 RMS gradient ... 0.0001828262 MAX gradient ... 0.0008169699 ------- TIMINGS ------- Total SCF gradient time .... 23.097 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.159 sec ( 0.7%) RI-J Coulomb gradient .... 0.694 sec ( 3.0%) COSX gradient .... 17.041 sec ( 73.8%) XC gradient .... 5.201 sec ( 22.5%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.0 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Dipole integrals ... NO 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... YES ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1645, 0.0025, -0.0482) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Geometrical perturbation right hand sides ----------------------- GEOMETRIC PERTURBATIONS (53 nuclei) ----------------------- MaxCore ... 3000 MB Number of batches ... 1 BATCH 0: Atoms 0 - 52 (159 perturbations) => H(core) and overlap derivative integrals ... done ( 0.4 sec) => Making and storing internal U-coefficients ... done ( 0.0 sec) => RI-J derivative integrals ... done ( 7.7 sec) => RI-J response operators ... done ( 1.7 sec) => Chain of spheres derivative integrals ... done ( 59.8 sec) => Chain of spheres response operator ... done ( 111.4 sec) => XC derivative integrals ... done ( 137.8 sec) => XC response operators ... done ( 76.6 sec) => Completing and storing right hand sides ... done ( 0.0 sec) => Total time for right hand sides = 397.3 sec geometrical perturbations done (397.3 sec) Property integrals calculated in 397.3 sec Maximum memory used throughout the entire PROPINT-calculation: 1363.5 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... 0.164523 0.002533 -0.048174 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... YES ( 159 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 159 Total number of imaginary perturbations ... 0 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 Using XC Grid ... (5_tsopt.grid_cpscf.tmp) Recalculating density on grid ... (5_tsopt.grho_cpscf0.tmp) done Calculating the xc-kernel ... (5_tsopt.fxc_cpscf0.tmp) done ********************** * REAL PERTURBATIONS * ********************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 445 Dimension of the CPSCF-problem ... 28044 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 159 Perturbation type ... REAL ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 1.2059e-01 ( 46.7 sec 0/159 done) ITERATION 1: ||err||_max = 2.7281e-02 ( 50.2 sec 0/159 done) ITERATION 2: ||err||_max = 1.1302e-02 ( 51.3 sec 0/159 done) ITERATION 3: ||err||_max = 3.5792e-03 ( 51.3 sec 0/159 done) ITERATION 4: ||err||_max = 1.1103e-03 ( 51.3 sec 25/159 done) ITERATION 5: ||err||_max = 4.2320e-04 ( 43.8 sec 94/159 done) ITERATION 6: ||err||_max = 1.2878e-04 ( 22.7 sec 155/159 done) ITERATION 7: ||err||_max = 4.2767e-05 ( 3.1 sec 159/159 done) CP-SCF equations solved in 320.5 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1474.9 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.164523 0.002533 -0.048174 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 ... YES IR spectrum ... YES VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO ----------- SCF HESSIAN ----------- Occupied/Occupied contributions to the Hessian: => Occupied/Occupied contributions ... done ( 0.0 sec) Perturbed density contributions to the Hessian: => Perturbed density contributions ... done ( 0.1 sec) Explicit contributions to the Hessian: => Nuclear repulsion Hessian ... done ( 0.0 sec) => HCore and overlap Hessian ... done ( 16.0 sec) => RI-J Hessian ... done ( 7.8 sec) => COSX Hessian ... done (208.8 sec) => XC-Hessian ... done ( 68.0 sec) => Explicit contributions done Dipole derivatives ... done ( 0.1 sec) Mass weighting the Hessian ... done Calculating normal modes ... done Scaling frequencies ... done ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -122.25 cm**-1 ***imaginary mode*** 7: -35.53 cm**-1 ***imaginary mode*** 8: 57.18 cm**-1 9: 62.08 cm**-1 10: 94.64 cm**-1 11: 121.86 cm**-1 12: 138.96 cm**-1 13: 161.19 cm**-1 14: 212.60 cm**-1 15: 222.81 cm**-1 16: 229.82 cm**-1 17: 241.42 cm**-1 18: 246.09 cm**-1 19: 246.56 cm**-1 20: 266.24 cm**-1 21: 273.30 cm**-1 22: 287.28 cm**-1 23: 301.05 cm**-1 24: 325.78 cm**-1 25: 328.04 cm**-1 26: 346.46 cm**-1 27: 359.27 cm**-1 28: 374.56 cm**-1 29: 385.15 cm**-1 30: 402.77 cm**-1 31: 423.07 cm**-1 32: 432.02 cm**-1 33: 459.24 cm**-1 34: 469.90 cm**-1 35: 479.75 cm**-1 36: 506.91 cm**-1 37: 519.48 cm**-1 38: 526.18 cm**-1 39: 573.45 cm**-1 40: 581.85 cm**-1 41: 639.69 cm**-1 42: 656.65 cm**-1 43: 699.60 cm**-1 44: 725.58 cm**-1 45: 747.51 cm**-1 46: 758.04 cm**-1 47: 816.45 cm**-1 48: 824.43 cm**-1 49: 836.17 cm**-1 50: 865.90 cm**-1 51: 902.21 cm**-1 52: 909.47 cm**-1 53: 916.60 cm**-1 54: 924.43 cm**-1 55: 940.16 cm**-1 56: 950.62 cm**-1 57: 958.29 cm**-1 58: 975.60 cm**-1 59: 976.89 cm**-1 60: 982.02 cm**-1 61: 987.34 cm**-1 62: 994.27 cm**-1 63: 1002.07 cm**-1 64: 1019.23 cm**-1 65: 1029.82 cm**-1 66: 1034.63 cm**-1 67: 1044.38 cm**-1 68: 1046.46 cm**-1 69: 1057.75 cm**-1 70: 1069.91 cm**-1 71: 1077.13 cm**-1 72: 1091.61 cm**-1 73: 1110.37 cm**-1 74: 1129.09 cm**-1 75: 1146.00 cm**-1 76: 1151.60 cm**-1 77: 1170.46 cm**-1 78: 1182.75 cm**-1 79: 1191.09 cm**-1 80: 1194.47 cm**-1 81: 1213.47 cm**-1 82: 1227.60 cm**-1 83: 1236.89 cm**-1 84: 1241.16 cm**-1 85: 1250.07 cm**-1 86: 1256.97 cm**-1 87: 1278.07 cm**-1 88: 1282.79 cm**-1 89: 1296.52 cm**-1 90: 1298.44 cm**-1 91: 1308.64 cm**-1 92: 1319.03 cm**-1 93: 1326.03 cm**-1 94: 1356.97 cm**-1 95: 1362.68 cm**-1 96: 1368.17 cm**-1 97: 1373.39 cm**-1 98: 1376.61 cm**-1 99: 1383.81 cm**-1 100: 1385.88 cm**-1 101: 1388.39 cm**-1 102: 1391.09 cm**-1 103: 1394.86 cm**-1 104: 1405.83 cm**-1 105: 1410.78 cm**-1 106: 1413.24 cm**-1 107: 1421.75 cm**-1 108: 1434.16 cm**-1 109: 1443.79 cm**-1 110: 1449.81 cm**-1 111: 1452.07 cm**-1 112: 1455.46 cm**-1 113: 1459.07 cm**-1 114: 1465.13 cm**-1 115: 1468.48 cm**-1 116: 1470.39 cm**-1 117: 1474.06 cm**-1 118: 1477.55 cm**-1 119: 1478.96 cm**-1 120: 1480.85 cm**-1 121: 1484.31 cm**-1 122: 1489.52 cm**-1 123: 1492.58 cm**-1 124: 1507.64 cm**-1 125: 1754.87 cm**-1 126: 2422.99 cm**-1 127: 3024.21 cm**-1 128: 3039.13 cm**-1 129: 3057.22 cm**-1 130: 3057.62 cm**-1 131: 3058.23 cm**-1 132: 3060.53 cm**-1 133: 3062.54 cm**-1 134: 3062.82 cm**-1 135: 3070.19 cm**-1 136: 3072.90 cm**-1 137: 3074.18 cm**-1 138: 3091.41 cm**-1 139: 3093.32 cm**-1 140: 3109.77 cm**-1 141: 3124.30 cm**-1 142: 3128.59 cm**-1 143: 3136.12 cm**-1 144: 3141.58 cm**-1 145: 3143.88 cm**-1 146: 3148.12 cm**-1 147: 3152.14 cm**-1 148: 3154.44 cm**-1 149: 3155.10 cm**-1 150: 3157.42 cm**-1 151: 3161.69 cm**-1 152: 3166.18 cm**-1 153: 3166.24 cm**-1 154: 3170.72 cm**-1 155: 3180.33 cm**-1 156: 3181.27 cm**-1 157: 3181.75 cm**-1 158: 3276.08 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 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-0.000388 -0.000109 0.000002 55 -0.000257 0.000033 -0.000009 56 0.000485 -0.000286 -0.000007 57 0.000042 -0.000189 -0.000002 58 -0.000399 0.001396 -0.000050 59 0.000644 -0.003080 0.000060 60 0.000116 -0.000972 -0.037173 61 -0.001386 0.012341 0.633140 62 -0.000312 0.002743 0.130815 63 -0.000900 0.008129 -0.596867 64 0.000375 -0.003360 0.224761 65 0.000616 -0.005510 0.400035 66 -0.000063 0.000465 -0.006244 67 0.000612 -0.004273 0.059753 68 0.000139 -0.000986 0.013809 69 0.000023 0.000059 -0.000092 70 -0.000211 -0.000387 0.001020 71 -0.000020 0.000043 -0.000137 72 0.001060 0.000856 -0.000868 73 -0.000154 -0.000103 0.000046 74 -0.000771 -0.000725 0.000779 75 0.000367 0.001171 -0.000102 76 0.000260 0.000721 -0.000197 77 0.000183 0.000626 0.000097 78 -0.002430 0.012221 0.006716 79 -0.001585 0.007988 0.003866 80 -0.001626 0.008225 0.003998 81 -0.000199 0.001101 -0.000590 82 0.002956 -0.015148 0.000542 83 -0.008081 0.041517 -0.001726 84 0.000032 0.000079 -0.000029 85 -0.001577 0.007182 -0.000357 86 -0.000066 0.000359 0.000092 87 0.000072 -0.000508 0.000184 88 -0.000074 0.000781 0.000060 89 -0.000018 -0.001391 -0.000403 90 -0.006133 0.030858 -0.000045 91 -0.084569 0.430773 0.000208 92 -0.002979 0.014095 0.000005 93 0.037870 -0.208976 0.000386 94 0.013984 -0.075416 0.000103 95 0.018081 -0.100168 0.000145 96 0.114027 -0.607513 0.000118 97 -0.051483 0.275621 -0.000144 98 -0.095737 0.509614 -0.000177 99 0.000064 -0.000600 -0.000011 100 -0.001017 0.001470 0.000052 101 -0.000127 0.000634 -0.000049 102 -0.001312 -0.000498 -0.000004 103 -0.000091 -0.000053 0.000024 104 -0.000893 -0.000199 0.000045 105 0.000693 0.000150 0.000004 106 -0.001787 0.000050 0.000012 107 0.003194 -0.000090 -0.000018 108 0.000371 -0.000028 0.000007 109 -0.001795 0.000567 -0.000020 110 -0.000489 0.000216 -0.000008 111 0.000044 -0.000103 -0.000006 112 -0.005233 -0.000398 0.000006 113 0.005963 0.000317 -0.000007 114 -0.010263 -0.001428 0.000052 115 0.001475 0.000275 -0.000003 116 0.005488 0.000737 -0.000023 117 -0.076819 -0.013253 0.000009 118 -0.487654 -0.084911 0.000049 119 -0.079983 -0.013978 0.000010 120 -0.063383 -0.011207 -0.000000 121 -0.057212 -0.010172 0.000003 122 0.130548 0.023028 -0.000010 123 0.186573 0.031703 0.000011 124 -0.086146 -0.014683 -0.000004 125 -0.039373 -0.006788 0.000002 126 -0.004398 -0.001128 -0.000006 127 0.037057 0.010144 0.000036 128 0.009516 0.002451 0.000011 129 0.003484 0.000907 0.000009 130 0.000297 0.000085 0.000003 131 0.005144 0.001295 0.000022 132 -0.017784 -0.005921 0.000032 133 0.003375 0.001072 -0.000003 134 0.003120 0.000987 -0.000008 135 -0.000596 -0.001545 0.000058 136 -0.001174 -0.000902 0.000024 137 -0.003820 -0.001837 0.000045 138 0.040398 0.008231 -0.000003 139 0.176748 0.036159 0.000007 140 -0.166722 -0.034067 0.000002 141 -0.568093 -0.108924 -0.000017 142 -0.078442 -0.015015 0.000003 143 -0.492042 -0.094215 -0.000001 144 -0.002871 -0.001677 0.000004 145 0.018409 0.016282 -0.000024 146 -0.060911 -0.044986 -0.000003 147 -0.007502 -0.004341 -0.000003 148 0.039890 0.021165 0.000147 149 0.001087 0.000623 0.000007 150 -0.001009 -0.000285 -0.000005 151 0.001040 0.000989 -0.000023 152 -0.004910 -0.000554 0.000082 153 -0.000155 0.002528 0.000105 154 0.002701 -0.013005 0.000040 155 -0.008845 0.040178 -0.000432 156 -0.000541 0.001084 0.000041 157 0.003218 -0.009361 0.001009 158 0.000016 -0.000195 -0.000035 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 8: 57.18 0.000259 1.31 0.001415 ( 0.034121 0.015693 -0.002085) 9: 62.08 0.001765 8.92 0.008871 (-0.074246 -0.055738 0.015881) 10: 94.64 0.001379 6.97 0.004547 ( 0.048670 0.042925 -0.018332) 11: 121.86 0.004094 20.69 0.010485 ( 0.069962 0.067195 -0.032789) 12: 138.96 0.000086 0.44 0.000194 ( 0.010168 -0.007675 -0.005643) 13: 161.19 0.000303 1.53 0.000586 ( 0.015467 0.018419 -0.002765) 14: 212.60 0.001073 5.42 0.001575 ( 0.033813 0.020289 -0.004484) 15: 222.81 0.000008 0.04 0.000011 ( 0.000788 0.003067 0.000887) 16: 229.82 0.000021 0.10 0.000028 (-0.004469 -0.001896 0.002093) 17: 241.42 0.000565 2.85 0.000730 ( 0.024987 0.006561 -0.007925) 18: 246.09 0.000065 0.33 0.000083 ( 0.008750 0.002414 0.000810) 19: 246.56 0.001326 6.70 0.001678 (-0.031519 -0.025050 0.007561) 20: 266.24 0.001112 5.62 0.001304 ( 0.026467 0.024090 0.004774) 21: 273.30 0.000212 1.07 0.000242 ( 0.010768 0.005853 0.009595) 22: 287.28 0.002492 12.59 0.002707 ( 0.044210 0.025352 -0.010468) 23: 301.05 0.000037 0.19 0.000038 (-0.005880 -0.001793 0.000480) 24: 325.78 0.005621 28.41 0.005385 ( 0.057524 0.045290 -0.004946) 25: 328.04 0.001015 5.13 0.000965 (-0.024740 -0.018293 0.004314) 26: 346.46 0.000048 0.24 0.000043 (-0.001954 0.003763 0.005024) 27: 359.27 0.002298 11.61 0.001996 ( 0.031881 0.030682 -0.006159) 28: 374.56 0.000329 1.66 0.000274 ( 0.008633 0.013469 -0.004263) 29: 385.15 0.000671 3.39 0.000544 (-0.020111 -0.011656 0.001841) 30: 402.77 0.001838 9.29 0.001424 ( 0.030853 0.021447 -0.003472) 31: 423.07 0.000030 0.15 0.000022 ( 0.001549 -0.002386 0.003764) 32: 432.02 0.000246 1.24 0.000178 (-0.010639 -0.008027 -0.000422) 33: 459.24 0.000086 0.44 0.000059 ( 0.001711 0.001937 -0.007213) 34: 469.90 0.000068 0.34 0.000045 (-0.001437 -0.006357 -0.001618) 35: 479.75 0.001512 7.64 0.000983 (-0.025044 -0.018137 0.005205) 36: 506.91 0.000974 4.92 0.000600 (-0.020807 -0.012895 -0.000572) 37: 519.48 0.000444 2.24 0.000267 ( 0.014248 -0.005426 -0.005836) 38: 526.18 0.000995 5.03 0.000590 (-0.023724 0.004932 0.001703) 39: 573.45 0.000506 2.56 0.000275 ( 0.012319 0.004519 -0.010150) 40: 581.85 0.001526 7.71 0.000818 (-0.022179 -0.016625 0.007074) 41: 639.69 0.001860 9.40 0.000908 ( 0.014441 0.025712 -0.006162) 42: 656.65 0.001740 8.79 0.000827 ( 0.025025 0.013770 0.003337) 43: 699.60 0.001812 9.16 0.000808 ( 0.005808 0.017068 -0.021982) 44: 725.58 0.006891 34.83 0.002964 (-0.048046 -0.023399 -0.010391) 45: 747.51 0.000514 2.60 0.000214 ( 0.008368 -0.008560 0.008433) 46: 758.04 0.000322 1.63 0.000132 ( 0.009713 0.005052 -0.003544) 47: 816.45 0.000631 3.19 0.000241 ( 0.011596 -0.008091 0.006421) 48: 824.43 0.000358 1.81 0.000135 (-0.008439 -0.006655 0.004459) 49: 836.17 0.000046 0.23 0.000017 ( 0.001040 0.003871 -0.001015) 50: 865.90 0.002630 13.29 0.000948 (-0.030104 -0.005819 0.002790) 51: 902.21 0.001448 7.32 0.000501 (-0.016850 0.012369 0.007995) 52: 909.47 0.000444 2.25 0.000153 ( 0.011692 -0.003606 -0.001677) 53: 916.60 0.000131 0.66 0.000045 ( 0.004223 0.000005 -0.005173) 54: 924.43 0.001379 6.97 0.000466 (-0.015045 0.002851 0.015202) 55: 940.16 0.001320 6.67 0.000438 ( 0.017894 -0.003924 -0.010124) 56: 950.62 0.001173 5.93 0.000385 ( 0.013034 -0.003705 -0.014193) 57: 958.29 0.000614 3.10 0.000200 ( 0.010890 -0.003060 -0.008479) 58: 975.60 0.007864 39.74 0.002515 ( 0.031052 -0.011940 0.037532) 59: 976.89 0.003714 18.77 0.001186 ( 0.020179 -0.017245 -0.021951) 60: 982.02 0.000853 4.31 0.000271 ( 0.013531 -0.004933 -0.007982) 61: 987.34 0.000608 3.07 0.000192 (-0.005313 0.006626 0.010950) 62: 994.27 0.003310 16.73 0.001039 (-0.029364 -0.011314 0.006970) 63: 1002.07 0.000149 0.75 0.000047 ( 0.001219 -0.005491 -0.003857) 64: 1019.23 0.000098 0.49 0.000030 (-0.003277 -0.004223 -0.001172) 65: 1029.82 0.000395 2.00 0.000120 ( 0.003322 0.009832 0.003479) 66: 1034.63 0.000687 3.47 0.000207 ( 0.006579 0.008984 0.009126) 67: 1044.38 0.000781 3.95 0.000233 (-0.003081 -0.002912 -0.014680) 68: 1046.46 0.001854 9.37 0.000553 ( 0.020325 -0.011826 0.000188) 69: 1057.75 0.000403 2.04 0.000119 (-0.009643 -0.004709 -0.001956) 70: 1069.91 0.001786 9.03 0.000521 (-0.021811 -0.002832 0.006101) 71: 1077.13 0.001352 6.83 0.000392 ( 0.018773 -0.000778 -0.006220) 72: 1091.61 0.000430 2.17 0.000123 (-0.010167 0.003255 0.002993) 73: 1110.37 0.000084 0.42 0.000024 (-0.001200 -0.002670 -0.003871) 74: 1129.09 0.000174 0.88 0.000048 ( 0.003582 0.003478 0.004811) 75: 1146.00 0.000045 0.23 0.000012 (-0.003204 0.000628 0.001239) 76: 1151.60 0.001769 8.94 0.000479 (-0.020249 0.003375 0.007617) 77: 1170.46 0.000024 0.12 0.000006 (-0.001441 -0.001895 0.000910) 78: 1182.75 0.000764 3.86 0.000202 (-0.010595 -0.002699 -0.009059) 79: 1191.09 0.000099 0.50 0.000026 ( 0.004491 -0.000976 0.002199) 80: 1194.47 0.000681 3.44 0.000178 ( 0.006618 -0.004601 -0.010626) 81: 1213.47 0.000061 0.31 0.000016 (-0.002180 0.000440 -0.003277) 82: 1227.60 0.000155 0.78 0.000039 (-0.001297 -0.002700 0.005506) 83: 1236.89 0.000137 0.69 0.000035 ( 0.000557 0.003217 0.004891) 84: 1241.16 0.000780 3.94 0.000196 ( 0.013765 -0.002577 -0.000175) 85: 1250.07 0.000922 4.66 0.000230 ( 0.013422 0.006057 0.003648) 86: 1256.97 0.000678 3.43 0.000168 ( 0.000669 0.009568 0.008741) 87: 1278.07 0.000015 0.08 0.000004 ( 0.001741 0.000804 -0.000198) 88: 1282.79 0.000924 4.67 0.000225 ( 0.011090 0.004487 -0.009036) 89: 1296.52 0.000064 0.32 0.000015 ( 0.002105 -0.002186 0.002491) 90: 1298.44 0.000962 4.86 0.000231 (-0.013779 0.000150 0.006420) 91: 1308.64 0.000641 3.24 0.000153 ( 0.012273 -0.001400 -0.000586) 92: 1319.03 0.001066 5.39 0.000252 ( 0.009411 -0.011113 0.006332) 93: 1326.03 0.000336 1.70 0.000079 ( 0.008405 0.002779 0.000858) 94: 1356.97 0.000500 2.53 0.000115 (-0.006113 0.005676 0.006741) 95: 1362.68 0.000589 2.98 0.000135 (-0.009945 0.005960 0.000738) 96: 1368.17 0.000548 2.77 0.000125 (-0.005434 0.009707 0.001150) 97: 1373.39 0.001143 5.78 0.000260 ( 0.007856 -0.013576 -0.003695) 98: 1376.61 0.000868 4.39 0.000197 ( 0.000419 -0.005016 0.013091) 99: 1383.81 0.000749 3.79 0.000169 (-0.011366 0.006285 0.000493) 100: 1385.88 0.001782 9.01 0.000401 ( 0.011851 0.010851 0.011964) 101: 1388.39 0.003315 16.75 0.000745 ( 0.001582 0.013787 -0.023506) 102: 1391.09 0.001600 8.09 0.000359 (-0.005934 -0.017575 0.003851) 103: 1394.86 0.001563 7.90 0.000350 (-0.006616 0.013201 -0.011475) 104: 1405.83 0.001473 7.44 0.000327 (-0.001513 -0.002088 -0.017896) 105: 1410.78 0.001234 6.23 0.000273 (-0.008426 -0.014209 -0.000083) 106: 1413.24 0.000864 4.37 0.000191 (-0.013543 -0.002344 -0.001395) 107: 1421.75 0.003188 16.11 0.000700 (-0.015537 0.011866 0.017819) 108: 1434.16 0.002925 14.78 0.000637 ( 0.019865 0.014791 -0.004811) 109: 1443.79 0.000849 4.29 0.000184 (-0.011857 -0.006030 0.002576) 110: 1449.81 0.000824 4.17 0.000177 ( 0.009882 0.006230 0.006402) 111: 1452.07 0.000835 4.22 0.000180 ( 0.005125 0.012248 -0.001809) 112: 1455.46 0.000098 0.49 0.000021 ( 0.002937 -0.001305 0.003259) 113: 1459.07 0.001742 8.80 0.000373 (-0.001686 0.010003 -0.016421) 114: 1465.13 0.003458 17.48 0.000737 (-0.004029 -0.025191 -0.009259) 115: 1468.48 0.001369 6.92 0.000291 (-0.001986 -0.007338 -0.015269) 116: 1470.39 0.001156 5.84 0.000245 (-0.005196 0.008013 0.012413) 117: 1474.06 0.001055 5.33 0.000223 (-0.009037 0.008959 0.007834) 118: 1477.55 0.002430 12.28 0.000513 (-0.015514 0.000401 -0.016505) 119: 1478.96 0.001584 8.01 0.000334 (-0.011123 0.009532 0.010943) 120: 1480.85 0.001655 8.37 0.000349 (-0.009355 0.016150 0.000704) 121: 1484.31 0.002467 12.47 0.000519 ( 0.002537 -0.006423 -0.021701) 122: 1489.52 0.001216 6.15 0.000255 (-0.014447 0.006604 0.001585) 123: 1492.58 0.003054 15.43 0.000638 ( 0.022689 0.010663 -0.003154) 124: 1507.64 0.003715 18.77 0.000769 (-0.015397 -0.017178 0.015386) 125: 1754.87 0.001775 8.97 0.000316 ( 0.014338 0.007752 -0.007072) 126: 2422.99 0.014220 71.86 0.001831 (-0.029354 -0.029023 0.011290) 127: 3024.21 0.001623 8.20 0.000167 (-0.001088 -0.004877 0.011938) 128: 3039.13 0.002591 13.10 0.000266 ( 0.006117 -0.014638 -0.003794) 129: 3057.22 0.001339 6.77 0.000137 ( 0.000710 0.005939 -0.010046) 130: 3057.62 0.001338 6.76 0.000137 (-0.005519 0.009668 -0.003556) 131: 3058.23 0.002660 13.44 0.000271 ( 0.001245 0.011093 0.012117) 132: 3060.53 0.001199 6.06 0.000122 (-0.001295 0.001168 -0.010919) 133: 3062.54 0.000324 1.64 0.000033 (-0.002935 -0.001046 -0.004824) 134: 3062.82 0.004297 21.71 0.000438 (-0.007589 0.000929 0.019476) 135: 3070.19 0.001562 7.89 0.000159 ( 0.008826 0.004665 -0.007687) 136: 3072.90 0.000896 4.53 0.000091 (-0.003314 0.006339 -0.006307) 137: 3074.18 0.002550 12.89 0.000259 ( 0.003155 -0.004436 0.015139) 138: 3091.41 0.001582 8.00 0.000160 ( 0.001312 -0.004818 -0.011610) 139: 3093.32 0.000863 4.36 0.000087 (-0.004905 0.002260 0.007608) 140: 3109.77 0.002094 10.58 0.000210 ( 0.004519 -0.011232 0.007969) 141: 3124.30 0.001410 7.13 0.000141 (-0.002315 -0.010795 -0.004356) 142: 3128.59 0.002575 13.01 0.000257 ( 0.010353 -0.007943 0.009303) 143: 3136.12 0.001068 5.40 0.000106 ( 0.007579 0.002038 -0.006687) 144: 3141.58 0.000695 3.51 0.000069 (-0.006417 0.003783 -0.003684) 145: 3143.88 0.001017 5.14 0.000101 (-0.001885 0.008870 -0.004321) 146: 3148.12 0.004732 23.91 0.000469 (-0.018351 0.005503 0.010100) 147: 3152.14 0.000933 4.71 0.000092 ( 0.001976 0.008240 0.004535) 148: 3154.44 0.001003 5.07 0.000099 (-0.004879 -0.001305 -0.008584) 149: 3155.10 0.001307 6.61 0.000129 ( 0.009172 0.004917 -0.004581) 150: 3157.42 0.001397 7.06 0.000138 (-0.006170 0.009487 0.003156) 151: 3161.69 0.001433 7.24 0.000141 (-0.008135 -0.008665 -0.000414) 152: 3166.18 0.000878 4.44 0.000087 ( 0.008591 0.003354 0.001218) 153: 3166.24 0.000594 3.00 0.000059 ( 0.000363 -0.006592 -0.003874) 154: 3170.72 0.001326 6.70 0.000131 (-0.002402 0.011027 0.001778) 155: 3180.33 0.000031 0.16 0.000003 (-0.000421 -0.001540 -0.000732) 156: 3181.27 0.000309 1.56 0.000030 (-0.000682 0.005458 -0.000265) 157: 3181.75 0.000098 0.50 0.000010 (-0.000343 -0.001086 0.002891) 158: 3276.08 0.000281 1.42 0.000027 ( 0.002736 -0.004077 -0.001630) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 8 The total number of vibrations considered is 151 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 273.48 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 57.18 E(vib) ... 0.51 freq. 62.08 E(vib) ... 0.51 freq. 94.64 E(vib) ... 0.47 freq. 121.86 E(vib) ... 0.44 freq. 138.96 E(vib) ... 0.42 freq. 161.19 E(vib) ... 0.39 freq. 212.60 E(vib) ... 0.34 freq. 222.81 E(vib) ... 0.33 freq. 229.82 E(vib) ... 0.32 freq. 241.42 E(vib) ... 0.31 freq. 246.09 E(vib) ... 0.31 freq. 246.56 E(vib) ... 0.31 freq. 266.24 E(vib) ... 0.29 freq. 273.30 E(vib) ... 0.29 freq. 287.28 E(vib) ... 0.27 freq. 301.05 E(vib) ... 0.26 freq. 325.78 E(vib) ... 0.24 freq. 328.04 E(vib) ... 0.24 freq. 346.46 E(vib) ... 0.23 freq. 359.27 E(vib) ... 0.22 freq. 374.56 E(vib) ... 0.21 freq. 385.15 E(vib) ... 0.20 freq. 402.77 E(vib) ... 0.19 freq. 423.07 E(vib) ... 0.18 freq. 432.02 E(vib) ... 0.18 freq. 459.24 E(vib) ... 0.16 freq. 469.90 E(vib) ... 0.16 freq. 479.75 E(vib) ... 0.15 freq. 506.91 E(vib) ... 0.14 freq. 519.48 E(vib) ... 0.13 freq. 526.18 E(vib) ... 0.13 freq. 573.45 E(vib) ... 0.11 freq. 581.85 E(vib) ... 0.11 freq. 639.69 E(vib) ... 0.09 freq. 656.65 E(vib) ... 0.08 freq. 699.60 E(vib) ... 0.07 freq. 725.58 E(vib) ... 0.06 freq. 747.51 E(vib) ... 0.06 freq. 758.04 E(vib) ... 0.06 freq. 816.45 E(vib) ... 0.05 freq. 824.43 E(vib) ... 0.04 freq. 836.17 E(vib) ... 0.04 freq. 865.90 E(vib) ... 0.04 freq. 902.21 E(vib) ... 0.03 freq. 909.47 E(vib) ... 0.03 freq. 916.60 E(vib) ... 0.03 freq. 924.43 E(vib) ... 0.03 freq. 940.16 E(vib) ... 0.03 freq. 950.62 E(vib) ... 0.03 freq. 958.29 E(vib) ... 0.03 freq. 975.60 E(vib) ... 0.03 freq. 976.89 E(vib) ... 0.03 freq. 982.02 E(vib) ... 0.02 freq. 987.34 E(vib) ... 0.02 freq. 994.27 E(vib) ... 0.02 freq. 1002.07 E(vib) ... 0.02 freq. 1019.23 E(vib) ... 0.02 freq. 1029.82 E(vib) ... 0.02 freq. 1034.63 E(vib) ... 0.02 freq. 1044.38 E(vib) ... 0.02 freq. 1046.46 E(vib) ... 0.02 freq. 1057.75 E(vib) ... 0.02 freq. 1069.91 E(vib) ... 0.02 freq. 1077.13 E(vib) ... 0.02 freq. 1091.61 E(vib) ... 0.02 freq. 1110.37 E(vib) ... 0.02 freq. 1129.09 E(vib) ... 0.01 freq. 1146.00 E(vib) ... 0.01 freq. 1151.60 E(vib) ... 0.01 freq. 1170.46 E(vib) ... 0.01 freq. 1182.75 E(vib) ... 0.01 freq. 1191.09 E(vib) ... 0.01 freq. 1194.47 E(vib) ... 0.01 freq. 1213.47 E(vib) ... 0.01 freq. 1227.60 E(vib) ... 0.01 freq. 1236.89 E(vib) ... 0.01 freq. 1241.16 E(vib) ... 0.01 freq. 1250.07 E(vib) ... 0.01 freq. 1256.97 E(vib) ... 0.01 freq. 1278.07 E(vib) ... 0.01 freq. 1282.79 E(vib) ... 0.01 freq. 1296.52 E(vib) ... 0.01 freq. 1298.44 E(vib) ... 0.01 freq. 1308.64 E(vib) ... 0.01 freq. 1319.03 E(vib) ... 0.01 freq. 1326.03 E(vib) ... 0.01 freq. 1356.97 E(vib) ... 0.01 freq. 1362.68 E(vib) ... 0.01 freq. 1368.17 E(vib) ... 0.01 freq. 1373.39 E(vib) ... 0.01 freq. 1376.61 E(vib) ... 0.01 freq. 1383.81 E(vib) ... 0.00 freq. 1385.88 E(vib) ... 0.00 freq. 1388.39 E(vib) ... 0.00 freq. 1391.09 E(vib) ... 0.00 freq. 1394.86 E(vib) ... 0.00 freq. 1405.83 E(vib) ... 0.00 freq. 1410.78 E(vib) ... 0.00 freq. 1413.24 E(vib) ... 0.00 freq. 1421.75 E(vib) ... 0.00 freq. 1434.16 E(vib) ... 0.00 freq. 1443.79 E(vib) ... 0.00 freq. 1449.81 E(vib) ... 0.00 freq. 1452.07 E(vib) ... 0.00 freq. 1455.46 E(vib) ... 0.00 freq. 1459.07 E(vib) ... 0.00 freq. 1465.13 E(vib) ... 0.00 freq. 1468.48 E(vib) ... 0.00 freq. 1470.39 E(vib) ... 0.00 freq. 1474.06 E(vib) ... 0.00 freq. 1477.55 E(vib) ... 0.00 freq. 1478.96 E(vib) ... 0.00 freq. 1480.85 E(vib) ... 0.00 freq. 1484.31 E(vib) ... 0.00 freq. 1489.52 E(vib) ... 0.00 freq. 1492.58 E(vib) ... 0.00 freq. 1507.64 E(vib) ... 0.00 freq. 1754.87 E(vib) ... 0.00 freq. 2422.99 E(vib) ... 0.00 freq. 3024.21 E(vib) ... 0.00 freq. 3039.13 E(vib) ... 0.00 freq. 3057.22 E(vib) ... 0.00 freq. 3057.62 E(vib) ... 0.00 freq. 3058.23 E(vib) ... 0.00 freq. 3060.53 E(vib) ... 0.00 freq. 3062.54 E(vib) ... 0.00 freq. 3062.82 E(vib) ... 0.00 freq. 3070.19 E(vib) ... 0.00 freq. 3072.90 E(vib) ... 0.00 freq. 3074.18 E(vib) ... 0.00 freq. 3091.41 E(vib) ... 0.00 freq. 3093.32 E(vib) ... 0.00 freq. 3109.77 E(vib) ... 0.00 freq. 3124.30 E(vib) ... 0.00 freq. 3128.59 E(vib) ... 0.00 freq. 3136.12 E(vib) ... 0.00 freq. 3141.58 E(vib) ... 0.00 freq. 3143.88 E(vib) ... 0.00 freq. 3148.12 E(vib) ... 0.00 freq. 3152.14 E(vib) ... 0.00 freq. 3154.44 E(vib) ... 0.00 freq. 3155.10 E(vib) ... 0.00 freq. 3157.42 E(vib) ... 0.00 freq. 3161.69 E(vib) ... 0.00 freq. 3166.18 E(vib) ... 0.00 freq. 3166.24 E(vib) ... 0.00 freq. 3170.72 E(vib) ... 0.00 freq. 3180.33 E(vib) ... 0.00 freq. 3181.27 E(vib) ... 0.00 freq. 3181.75 E(vib) ... 0.00 freq. 3276.08 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -780.77417852 Eh Zero point energy ... 0.48840404 Eh 306.48 kcal/mol Thermal vibrational correction ... 0.01626383 Eh 10.21 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -780.26667810 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01909637 Eh 11.98 kcal/mol Non-thermal (ZPE) correction 0.48840404 Eh 306.48 kcal/mol ----------------------------------------------------------------------- Total correction 0.50750042 Eh 318.46 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -780.26667810 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -780.26573389 Eh Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.026214 0.006452 0.005956 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.02679408 Eh 16.81 kcal/mol Rotational entropy ... 0.01602950 Eh 10.06 kcal/mol Translational entropy ... 0.02029611 Eh 12.74 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.06311970 Eh 39.61 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12: non-linear molecules ----------------------------------- | sn= 1 | S(rot)= 0.01602950 Eh 10.06 kcal/mol| | sn= 2 | S(rot)= 0.01537505 Eh 9.65 kcal/mol| | sn= 3 | S(rot)= 0.01499221 Eh 9.41 kcal/mol| | sn= 4 | S(rot)= 0.01472059 Eh 9.24 kcal/mol| | sn= 5 | S(rot)= 0.01450990 Eh 9.11 kcal/mol| | sn= 6 | S(rot)= 0.01433776 Eh 9.00 kcal/mol| | sn= 7 | S(rot)= 0.01419221 Eh 8.91 kcal/mol| | sn= 8 | S(rot)= 0.01406613 Eh 8.83 kcal/mol| | sn= 9 | S(rot)= 0.01395493 Eh 8.76 kcal/mol| | sn=10 | S(rot)= 0.01385545 Eh 8.69 kcal/mol| | sn=11 | S(rot)= 0.01376546 Eh 8.64 kcal/mol| | sn=12 | S(rot)= 0.01368330 Eh 8.59 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.01016312 Eh 6.38 kcal/mol| | Cinfv | S(rot)= 0.01081757 Eh 6.79 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -780.26573389 Eh Total entropy correction ... -0.06311970 Eh -39.61 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -780.32885359 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.44532493 Eh 279.45 kcal/mol Maximum memory used throughout the entire PROP-calculation: 363.9 MB Actual Hessian File stored as 5_tsopt.009.hess ------------------------------------------------------------------------------ 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.774178522 Eh Current gradient norm .... 0.002305350 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.225 Evaluating recalculated hessian .... (read) (Reading Exact Hessian)... InHessName: 5_tsopt.hess The file <5_tsopt.hess> is opened as a .hess file done done Projecting the Hessian .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002248178 -0.000365111 0.002255016 0.002720337 0.003172873 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00224818 and components: 1. 0.00000342 2. -0.00020933 3. 0.00032403 4. 0.00025065 5. 0.00151885 6. 0.00286430 7. -0.02363373 8. 0.04990912 9. 0.02920131 10. 0.00130998 11. -0.00146473 12. -0.00137162 13. 0.00383559 14. 0.00591002 15. -0.03889008 16. -0.03114125 17. -0.02228333 18. -0.00439626 19. -0.00083091 20. -0.00476157 21. -0.00166268 22. 0.00089577 23. -0.00005403 24. 0.00004862 25. 0.00015504 26. 0.00014119 27. -0.00005914 28. -0.00005700 29. 0.00018149 30. -0.00053719 31. -0.00058226 32. 0.00114836 33. 0.00130445 34. -0.00047248 35. -0.00100821 36. -0.00488546 37. -0.00617969 38. -0.00044961 39. 0.00025256 40. -0.00067934 41. 0.00003883 42. 0.00021669 43. -0.00113886 44. -0.00056728 45. -0.00112444 46. -0.00059971 47. -0.00013959 48. 0.15361768 49. -0.47918086 50. 0.00263644 51. 0.00173781 52. -0.00049920 53. 0.00005639 54. 0.00264105 55. -0.00063420 56. 0.00012304 57. 0.00037642 58. 0.00016146 59. -0.00053766 60. -0.00024971 61. -0.00004759 62. 0.00028113 63. 0.00181160 64. -0.00168951 65. 0.00142041 66. -0.00117855 67. -0.00090645 68. 0.00055871 69. -0.00095455 70. -0.00001962 71. 0.00101678 72. 0.00069930 73. -0.00054983 74. -0.00018757 75. 0.00086328 76. -0.00013599 77. 0.00406331 78. -0.00163637 79. -0.00264705 80. -0.00083427 81. -0.00066157 82. -0.00108406 83. -0.00534331 84. 0.00280029 85. 0.00428984 86. 0.00003830 87. -0.01704385 88. 0.00778714 89. -0.01110996 90. 0.04599555 91. -0.02188905 92. 0.00046275 93. -0.01138052 94. 0.02276352 95. -0.00618778 96. -0.01063107 97. 0.00245536 98. 0.00262017 99. -0.00799676 100. 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161. -0.00766717 162. 0.00226401 163. 0.00811025 164. 0.00497786 165. 0.00163800 166. 0.00339780 167. -0.00101983 168. 0.00108162 169. 0.00327646 170. -0.00768901 171. 0.10976095 172. 0.00011945 173. -0.00028059 174. 0.00032220 175. -0.00048334 176. 0.00088594 177. -0.00168517 178. 0.00229207 179. -0.00111448 180. 0.00031525 181. -0.00611736 182. -0.00555943 183. -0.00388890 184. -0.00393036 185. -0.00560088 186. -0.00444684 187. -0.01074344 188. -0.01077500 189. -0.00974095 190. -0.00805455 191. -0.01346389 192. -0.01246140 193. 0.00511555 194. 0.00317011 195. -0.00014559 196. 0.00442084 197. -0.00209103 198. -0.00084031 199. -0.02684152 200. 0.01172380 201. 0.01755233 202. 0.00953114 203. -0.03267005 204. -0.03486270 205. -0.02996711 206. -0.02954932 207. -0.02711853 208. -0.04364487 209. -0.01344077 210. -0.04322707 211. 0.00131410 212. 0.01930558 213. 0.05999950 214. 0.08925505 215. 0.10724653 216. -0.02794145 217. -0.05174971 218. 0.15034071 219. 0.06396345 220. -0.06013129 221. 0.14195912 222. 0.05558186 223. -0.00093957 224. 0.00540551 225. 0.00609024 226. -0.00540846 227. 0.00093663 228. 0.01055912 229. -0.03048104 230. -0.02623632 231. -0.02338679 232. -0.02166434 233. -0.02875859 234. -0.02451386 235. -0.06054210 236. -0.05851946 237. -0.06610731 238. -0.06153199 239. -0.05950935 240. -0.06709720 241. -0.00921356 242. -0.01101129 243. -0.01433225 244. -0.00671298 245. -0.00851071 246. -0.01183166 247. -0.00957894 248. -0.02362411 249. -0.02217058 250. -0.01658159 251. -0.03062676 252. -0.02917323 253. -0.02455163 254. -0.01801618 255. 0.21101657 256. 0.21755202 257. 0.22448885 258. 0.14478509 259. -0.01744164 260. 0.07092717 261. -0.01107935 262. -0.10313218 263. -0.26535891 264. -0.17699011 265. 0.22602694 266. 0.15787158 267. -0.07871417 268. 0.21622664 269. 0.14807129 270. -0.08851447 271. 0.04420326 272. 0.05290295 273. 0.06074235 274. 0.04654323 275. 0.05524292 276. 0.06308232 277. -0.02599574 278. -0.03892461 279. -0.03765596 280. -0.01503937 281. -0.02796823 282. -0.02669959 283. 0.01835108 284. -0.03584648 285. -0.02976054 286. 0.00560722 287. -0.04859034 288. -0.04250440 289. 0.01750005 290. 0.02622603 291. 0.01905937 292. 0.00803669 293. 0.00655420 294. 0.00496439 295. 0.00955037 296. 0.00806788 297. 0.01942618 298. 0.00647807 299. 0.01786686 300. 0.02659283 301. -0.02160573 302. 0.02124266 303. -0.04549220 304. -0.10096333 Lambda that maximizes along the TS mode: 0.00000031 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00010202 step = -0.05026309 In cycle 2: lambdaN = 0.00007269 step = -0.00017471 In cycle 3: lambdaN = 0.00020856 step = -0.00013587 In cycle 4: lambdaN = 0.00024016 step = -0.00003160 In cycle 5: lambdaN = 0.00024115 step = -0.00000099 In cycle 6: lambdaN = 0.00024115 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0503 fct2 99990.0504 fct3 0.0000 lambda1 -0.0504 lambda2 -99990.0504 Using lambda anyway Hessian diagonal increased by 0.0006 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00168307 and components: 1. 0.00000342 2. -0.00020933 3. 0.00032403 4. 0.00025065 5. 0.00151885 6. 0.00286430 7. -0.02363373 8. 0.04990912 9. 0.02920131 10. 0.00130998 11. -0.00146473 12. -0.00137162 13. 0.00383559 14. 0.00591002 15. -0.03889008 16. -0.03114125 17. -0.02228333 18. -0.00439626 19. -0.00083091 20. -0.00476157 21. -0.00166268 22. 0.00089577 23. -0.00005403 24. 0.00004862 25. 0.00015504 26. 0.00014119 27. -0.00005914 28. -0.00005700 29. 0.00018149 30. -0.00053719 31. -0.00058226 32. 0.00114836 33. 0.00130445 34. -0.00047248 35. -0.00100821 36. -0.00488546 37. -0.00617969 38. -0.00044961 39. 0.00025256 40. -0.00067934 41. 0.00003883 42. 0.00021669 43. -0.00113886 44. -0.00056728 45. -0.00112444 46. -0.00059971 47. -0.00013959 48. 0.15361768 49. -0.47918086 50. 0.00263644 51. 0.00173781 52. -0.00049920 53. 0.00005639 54. 0.00264105 55. -0.00063420 56. 0.00012304 57. 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-0.00284311 121. -0.00338265 122. 0.00685464 123. 0.00375446 124. 0.00086976 125. 0.01040655 126. -0.01516711 127. 0.00250587 128. -0.00299957 129. 0.00339641 130. 0.00027200 131. -0.00507476 132. 0.00235416 133. 0.00142690 134. -0.00225320 135. -0.00119280 136. -0.00046089 137. -0.00719844 138. 0.00139588 139. 0.00231670 140. 0.00489329 141. 0.00609218 142. 0.01288853 143. 0.04531816 144. -0.26375890 145. 0.01352330 146. 0.02875308 147. -0.00160744 148. 0.00210733 149. 0.01278340 150. -0.02128695 151. 0.00555079 152. 0.00139306 153. -0.01479183 154. 0.00607616 155. -0.00468676 156. 0.00870831 157. 0.00380920 158. 0.00200444 159. -0.00218829 160. -0.00648979 161. -0.00766717 162. 0.00226401 163. 0.00811025 164. 0.00497786 165. 0.00163800 166. 0.00339780 167. -0.00101983 168. 0.00108162 169. 0.00327646 170. -0.00768901 171. 0.10976095 172. 0.00011945 173. -0.00028059 174. 0.00032220 175. -0.00048334 176. 0.00088594 177. -0.00168517 178. 0.00229207 179. -0.00111448 180. 0.00031525 181. -0.00611736 182. -0.00555943 183. -0.00388890 184. -0.00393036 185. -0.00560088 186. -0.00444684 187. -0.01074344 188. -0.01077500 189. -0.00974095 190. -0.00805455 191. -0.01346389 192. -0.01246140 193. 0.00511555 194. 0.00317011 195. -0.00014559 196. 0.00442084 197. -0.00209103 198. -0.00084031 199. -0.02684152 200. 0.01172380 201. 0.01755233 202. 0.00953114 203. -0.03267005 204. -0.03486270 205. -0.02996711 206. -0.02954932 207. -0.02711853 208. -0.04364487 209. -0.01344077 210. -0.04322707 211. 0.00131410 212. 0.01930558 213. 0.05999950 214. 0.08925505 215. 0.10724653 216. -0.02794145 217. -0.05174971 218. 0.15034071 219. 0.06396345 220. -0.06013129 221. 0.14195912 222. 0.05558186 223. -0.00093957 224. 0.00540551 225. 0.00609024 226. -0.00540846 227. 0.00093663 228. 0.01055912 229. -0.03048104 230. -0.02623632 231. -0.02338679 232. -0.02166434 233. -0.02875859 234. -0.02451386 235. -0.06054210 236. -0.05851946 237. -0.06610731 238. -0.06153199 239. -0.05950935 240. -0.06709720 241. -0.00921356 242. -0.01101129 243. -0.01433225 244. -0.00671298 245. -0.00851071 246. -0.01183166 247. -0.00957894 248. -0.02362411 249. -0.02217058 250. -0.01658159 251. -0.03062676 252. -0.02917323 253. -0.02455163 254. -0.01801618 255. 0.21101657 256. 0.21755202 257. 0.22448885 258. 0.14478509 259. -0.01744164 260. 0.07092717 261. -0.01107935 262. -0.10313218 263. -0.26535891 264. -0.17699011 265. 0.22602694 266. 0.15787158 267. -0.07871417 268. 0.21622664 269. 0.14807129 270. -0.08851447 271. 0.04420326 272. 0.05290295 273. 0.06074235 274. 0.04654323 275. 0.05524292 276. 0.06308232 277. -0.02599574 278. -0.03892461 279. -0.03765596 280. -0.01503937 281. -0.02796823 282. -0.02669959 283. 0.01835108 284. -0.03584648 285. -0.02976054 286. 0.00560722 287. -0.04859034 288. -0.04250440 289. 0.01750005 290. 0.02622603 291. 0.01905937 292. 0.00803669 293. 0.00655420 294. 0.00496439 295. 0.00955037 296. 0.00806788 297. 0.01942618 298. 0.00647807 299. 0.01786686 300. 0.02659283 301. -0.02160573 302. 0.02124266 303. -0.04549220 304. -0.10096333 Lambda that maximizes along the TS mode: 0.00000041 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00022019 step = 0.00022019 In cycle 2: lambdaN = -0.00059501 step = 0.00037482 In cycle 3: lambdaN = -0.00087601 step = 0.00028100 In cycle 4: lambdaN = -0.00091788 step = 0.00004187 In cycle 5: lambdaN = -0.00091838 step = 0.00000051 In cycle 6: lambdaN = -0.00091838 step = 0.00000000 Lambda that minimizes along all other modes: -0.00091838 Calculated stepsize too large ( 0.7261 > 0.2250). Scaled with 0.3099. The final length of the internal step .... 0.2250 Converting the step to Cartesian space: Initial RMS(Int)= 0.0129046350 Transforming coordinates: Iter 0: RMS(Cart)= 0.0334762974 RMS(Int)= 0.3597604916 done Storing new coordinates .... done The predicted energy change is .... -0.000277937 Previously predicted energy change .... -0.000232283 Actually observed energy change .... -0.000232147 Ratio of predicted to observed change .... 0.999414903 New trust radius .... 0.337500000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002321470 0.0000050000 NO RMS gradient 0.0001121196 0.0001000000 NO MAX gradient 0.0006856175 0.0003000000 NO RMS step 0.0129046350 0.0020000000 NO MAX step 0.0595335804 0.0040000000 NO ........................................................ Max(Bonds) 0.0100 Max(Angles) 0.57 Max(Dihed) 3.41 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3314 -0.000015 0.0000 1.3314 2. B(C 2,C 1) 1.5138 -0.000260 -0.0002 1.5137 3. B(C 3,C 2) 1.5390 0.000008 -0.0001 1.5389 4. B(C 4,C 2) 1.5343 -0.000096 -0.0004 1.5340 5. B(C 5,C 4) 1.5288 -0.000027 -0.0002 1.5286 6. B(C 6,C 5) 1.5421 -0.000000 0.0001 1.5422 7. B(C 7,C 6) 1.5593 0.000011 -0.0002 1.5590 8. B(C 8,C 6) 1.5067 -0.000060 -0.0006 1.5060 9. B(C 9,C 8) 1.4939 -0.000086 -0.0010 1.4928 10. B(C 10,C 9) 1.5202 -0.000034 -0.0001 1.5201 11. B(C 11,C 10) 1.5170 -0.000004 0.0001 1.5170 12. B(C 12,C 11) 1.5386 -0.000066 -0.0002 1.5384 13. B(C 13,C 12) 1.5388 -0.000006 -0.0005 1.5383 14. B(C 14,C 12) 1.5358 -0.000043 0.0003 1.5362 15. B(C 15,C 8) 1.4318 -0.000236 0.0007 1.4325 16. B(C 15,C 12) 1.5579 0.000086 0.0011 1.5591 17. B(C 16,C 15) 1.5310 0.000116 -0.0005 1.5306 18. B(C 17,C 16) 1.5276 -0.000097 0.0013 1.5290 19. B(C 18,C 17) 1.5209 -0.000042 0.0000 1.5209 20. B(C 18,C 6) 1.5509 -0.000086 0.0006 1.5515 21. B(C 19,C 18) 1.5289 0.000013 0.0002 1.5291 22. B(C 19,C 2) 1.5415 0.000053 -0.0001 1.5415 23. B(H 20,C 0) 1.0922 -0.000110 -0.0000 1.0922 24. B(H 21,C 0) 1.0910 -0.000002 -0.0000 1.0910 25. B(H 22,C 1) 1.0971 -0.000029 -0.0000 1.0970 26. B(H 23,C 3) 1.0999 0.000020 -0.0000 1.0999 27. B(H 24,C 3) 1.1004 -0.000021 -0.0001 1.1003 28. B(H 25,C 3) 1.0990 -0.000002 0.0001 1.0990 29. B(H 26,C 4) 1.1004 -0.000015 0.0000 1.1005 30. B(H 27,C 4) 1.1023 0.000023 -0.0000 1.1023 31. B(H 28,C 5) 1.0996 -0.000007 0.0001 1.0996 32. B(H 29,C 5) 1.1032 0.000003 -0.0001 1.1031 33. B(H 30,C 7) 1.0986 0.000000 0.0000 1.0986 34. B(H 31,C 7) 1.0990 -0.000005 -0.0000 1.0990 35. B(H 32,C 7) 1.0977 0.000002 0.0001 1.0977 36. B(H 33,C 9) 1.1076 0.000012 0.0003 1.1079 37. B(H 34,C 9) 1.0986 0.000003 -0.0000 1.0985 38. B(H 35,C 10) 1.1030 0.000009 -0.0002 1.1028 39. B(H 36,C 10) 1.0973 -0.000001 0.0000 1.0973 40. B(H 37,C 11) 1.1035 0.000006 0.0001 1.1035 41. B(H 38,C 11) 1.0992 -0.000002 0.0000 1.0992 42. B(H 39,C 13) 1.0974 -0.000016 0.0001 1.0975 43. B(H 40,C 13) 1.1010 0.000010 -0.0001 1.1009 44. B(H 41,C 13) 1.0991 0.000002 0.0000 1.0991 45. B(H 42,C 14) 1.0992 0.000002 -0.0000 1.0992 46. B(H 43,C 14) 1.1008 0.000008 -0.0001 1.1007 47. B(H 44,C 14) 1.0988 0.000008 0.0000 1.0988 48. B(H 45,C 15) 1.1981 -0.000351 -0.0022 1.1959 49. B(H 45,C 8) 1.5365 -0.000406 0.0100 1.5464 0.48 50. B(H 46,C 16) 1.1006 -0.000019 -0.0002 1.1003 51. B(H 47,C 16) 1.0955 -0.000037 0.0002 1.0957 52. B(H 48,C 17) 1.1003 0.000001 -0.0001 1.1001 53. B(H 49,C 17) 1.0985 -0.000003 -0.0001 1.0985 54. B(H 50,C 18) 1.1068 -0.000001 -0.0001 1.1068 55. B(H 51,C 19) 1.1032 0.000005 0.0000 1.1032 56. B(H 52,C 19) 1.1021 -0.000006 0.0000 1.1022 57. A(H 20,C 0,H 21) 116.64 -0.000025 -0.01 116.63 58. A(C 1,C 0,H 21) 120.71 -0.000048 -0.02 120.69 59. A(C 1,C 0,H 20) 122.65 0.000073 0.02 122.68 60. A(C 2,C 1,H 22) 114.20 -0.000365 -0.04 114.16 61. A(C 0,C 1,C 2) 127.08 0.000462 0.06 127.13 62. A(C 0,C 1,H 22) 118.69 -0.000097 -0.01 118.68 63. A(C 4,C 2,C 19) 108.51 -0.000074 -0.06 108.45 64. A(C 3,C 2,C 4) 110.83 -0.000089 0.06 110.88 65. A(C 1,C 2,C 4) 111.70 0.000242 0.03 111.73 66. A(C 1,C 2,C 3) 107.33 -0.000139 -0.02 107.31 67. A(C 3,C 2,C 19) 110.74 0.000196 -0.02 110.72 68. A(C 1,C 2,C 19) 107.70 -0.000132 0.01 107.71 69. A(H 24,C 3,H 25) 108.04 0.000011 -0.02 108.02 70. A(H 23,C 3,H 25) 107.71 0.000011 0.00 107.71 71. A(H 23,C 3,H 24) 107.54 -0.000009 -0.01 107.52 72. A(C 2,C 3,H 23) 110.47 0.000020 -0.01 110.46 73. A(C 2,C 3,H 25) 110.03 -0.000010 0.03 110.06 74. A(C 2,C 3,H 24) 112.87 -0.000020 0.01 112.89 75. A(C 5,C 4,H 26) 108.45 -0.000051 0.08 108.53 76. A(C 2,C 4,H 27) 109.00 -0.000055 0.01 109.02 77. A(C 2,C 4,C 5) 113.44 0.000088 -0.07 113.37 78. A(C 2,C 4,H 26) 109.84 -0.000024 0.00 109.85 79. A(C 5,C 4,H 27) 109.65 0.000066 -0.03 109.62 80. A(H 26,C 4,H 27) 106.21 -0.000032 0.01 106.22 81. A(C 6,C 5,H 28) 110.19 -0.000017 -0.04 110.15 82. A(C 4,C 5,C 6) 112.39 -0.000033 0.05 112.44 83. A(C 4,C 5,H 28) 108.48 0.000026 0.05 108.53 84. A(C 4,C 5,H 29) 109.69 0.000011 -0.06 109.63 85. A(C 6,C 5,H 29) 109.00 0.000003 0.00 109.00 86. A(H 28,C 5,H 29) 106.94 0.000012 -0.01 106.93 87. A(C 5,C 6,C 18) 109.20 -0.000022 0.08 109.29 88. A(C 7,C 6,C 18) 112.04 0.000004 -0.04 112.00 89. A(C 8,C 6,C 18) 110.86 0.000034 -0.15 110.71 90. A(C 7,C 6,C 8) 101.26 -0.000036 0.13 101.40 91. A(C 5,C 6,C 8) 113.47 0.000019 -0.07 113.40 92. A(C 5,C 6,C 7) 109.86 0.000001 0.04 109.90 93. A(H 30,C 7,H 32) 107.89 -0.000001 0.01 107.90 94. A(C 6,C 7,H 32) 109.18 -0.000017 -0.01 109.17 95. A(H 30,C 7,H 31) 108.38 -0.000004 0.01 108.39 96. A(C 6,C 7,H 31) 112.94 0.000010 -0.03 112.92 97. A(C 6,C 7,H 30) 110.59 0.000003 0.00 110.59 98. A(H 31,C 7,H 32) 107.70 0.000010 0.02 107.72 99. A(C 6,C 8,C 15) 121.05 0.000016 -0.12 120.94 100. A(C 15,C 8,H 45) 47.45 -0.000032 -0.30 47.15 101. A(C 9,C 8,H 45) 103.88 -0.000031 0.53 104.42 102. A(C 6,C 8,H 45) 114.84 0.000016 -0.44 114.40 103. A(C 6,C 8,C 9) 118.75 -0.000008 0.05 118.79 104. A(C 9,C 8,C 15) 120.15 -0.000011 0.06 120.22 105. A(C 8,C 9,C 10) 114.77 0.000033 0.13 114.90 106. A(C 10,C 9,H 34) 111.95 -0.000005 0.05 112.00 107. A(H 33,C 9,H 34) 104.98 0.000006 -0.08 104.90 108. A(C 8,C 9,H 34) 108.78 -0.000023 0.09 108.87 109. A(C 10,C 9,H 33) 111.06 0.000002 -0.00 111.06 110. A(C 8,C 9,H 33) 104.62 -0.000017 -0.23 104.39 111. A(C 9,C 10,C 11) 109.41 -0.000020 0.06 109.47 112. A(C 11,C 10,H 36) 111.35 0.000010 -0.01 111.35 113. A(H 35,C 10,H 36) 106.27 -0.000011 -0.00 106.27 114. A(C 9,C 10,H 36) 109.34 0.000015 -0.02 109.31 115. A(C 11,C 10,H 35) 110.79 0.000020 -0.01 110.78 116. A(C 9,C 10,H 35) 109.62 -0.000015 -0.02 109.60 117. A(C 10,C 11,C 12) 112.74 -0.000030 -0.01 112.72 118. A(H 37,C 11,H 38) 106.53 0.000009 0.01 106.53 119. A(C 12,C 11,H 38) 108.39 -0.000002 -0.00 108.39 120. A(C 10,C 11,H 38) 111.26 0.000001 -0.05 111.22 121. A(C 12,C 11,H 37) 109.08 -0.000010 0.00 109.09 122. A(C 10,C 11,H 37) 108.64 0.000033 0.05 108.69 123. A(C 11,C 12,C 14) 110.49 0.000011 -0.07 110.42 124. A(C 11,C 12,C 13) 107.31 -0.000034 0.04 107.36 125. A(C 14,C 12,C 15) 109.42 0.000003 -0.01 109.41 126. A(C 13,C 12,C 15) 109.33 0.000046 0.17 109.50 127. A(C 11,C 12,C 15) 111.16 -0.000016 -0.06 111.10 128. A(C 13,C 12,C 14) 109.09 -0.000010 -0.08 109.02 129. A(H 39,C 13,H 41) 107.21 -0.000012 0.04 107.25 130. A(H 40,C 13,H 41) 107.62 -0.000011 0.01 107.62 131. A(C 12,C 13,H 41) 108.23 0.000016 0.01 108.24 132. A(H 39,C 13,H 40) 109.00 0.000006 0.00 109.00 133. A(C 12,C 13,H 40) 111.80 -0.000033 0.02 111.82 134. A(C 12,C 13,H 39) 112.75 0.000033 -0.07 112.69 135. A(H 43,C 14,H 44) 107.74 0.000002 -0.02 107.72 136. A(H 42,C 14,H 44) 107.40 0.000001 -0.02 107.38 137. A(C 12,C 14,H 44) 109.48 0.000024 0.00 109.48 138. A(H 42,C 14,H 43) 108.28 0.000017 -0.02 108.26 139. A(C 12,C 14,H 43) 111.99 -0.000024 0.04 112.02 140. A(C 12,C 14,H 42) 111.76 -0.000018 0.02 111.78 141. A(C 16,C 15,H 45) 105.56 -0.000009 0.16 105.72 142. A(C 12,C 15,C 16) 115.74 -0.000023 -0.09 115.65 143. A(C 12,C 15,H 45) 106.86 0.000049 -0.26 106.60 144. A(C 8,C 15,H 45) 70.86 -0.000041 0.57 71.44 0.26 145. A(C 8,C 15,C 16) 121.00 0.000003 -0.02 120.98 146. A(C 8,C 15,C 12) 121.55 0.000021 -0.01 121.55 147. A(H 46,C 16,H 47) 105.50 0.000028 -0.02 105.48 148. A(C 15,C 16,C 17) 116.01 -0.000030 0.25 116.25 149. A(C 17,C 16,H 47) 109.85 -0.000058 -0.19 109.66 150. A(C 15,C 16,H 47) 107.79 0.000056 -0.18 107.61 151. A(C 17,C 16,H 46) 110.15 -0.000034 0.19 110.33 152. A(C 15,C 16,H 46) 106.99 0.000047 -0.07 106.92 153. A(C 16,C 17,C 18) 111.94 -0.000051 0.36 112.30 154. A(C 18,C 17,H 49) 109.86 0.000018 -0.09 109.78 155. A(C 16,C 17,H 49) 109.23 -0.000011 0.06 109.30 156. A(C 18,C 17,H 48) 109.13 0.000031 -0.21 108.92 157. A(H 48,C 17,H 49) 105.96 -0.000016 -0.04 105.92 158. A(C 16,C 17,H 48) 110.54 0.000030 -0.11 110.43 159. A(C 6,C 18,C 17) 110.79 -0.000001 0.02 110.80 160. A(C 19,C 18,H 50) 107.69 0.000019 0.06 107.74 161. A(C 17,C 18,H 50) 108.27 -0.000009 0.15 108.41 162. A(C 6,C 18,H 50) 106.16 -0.000027 0.02 106.18 163. A(C 17,C 18,C 19) 111.60 -0.000017 -0.22 111.38 164. A(C 6,C 18,C 19) 112.06 0.000033 0.00 112.07 165. A(H 51,C 19,H 52) 105.82 -0.000000 0.01 105.83 166. A(C 18,C 19,H 52) 108.22 -0.000024 -0.00 108.21 167. A(C 2,C 19,H 52) 109.40 -0.000009 0.05 109.46 168. A(C 18,C 19,H 51) 109.48 0.000024 -0.05 109.44 169. A(C 2,C 19,H 51) 109.04 0.000005 -0.05 108.99 170. A(C 2,C 19,C 18) 114.51 0.000004 0.04 114.55 171. A(C 8,H 45,C 15) 61.69 0.000072 -0.27 61.42 172. D(H 22,C 1,C 0,H 20) -179.74 -0.000059 0.09 -179.64 173. D(C 2,C 1,C 0,H 21) 178.17 -0.000041 0.21 178.38 174. D(H 22,C 1,C 0,H 21) 0.19 -0.000029 0.01 0.19 175. D(C 2,C 1,C 0,H 20) -1.75 -0.000071 0.30 -1.46 176. D(C 3,C 2,C 1,C 0) -106.50 0.000686 -2.49 -108.99 177. D(C 4,C 2,C 1,H 22) -166.77 0.000624 -2.22 -168.99 178. D(C 19,C 2,C 1,C 0) 134.23 0.000600 -2.47 131.77 179. D(C 4,C 2,C 1,C 0) 15.17 0.000632 -2.42 12.76 180. D(C 3,C 2,C 1,H 22) 71.56 0.000678 -2.30 69.27 181. D(H 24,C 3,C 2,C 19) -58.94 -0.000032 -0.01 -58.96 182. D(H 24,C 3,C 2,C 4) 61.54 -0.000054 -0.07 61.47 183. D(H 23,C 3,C 2,C 4) -178.03 -0.000066 -0.09 -178.11 184. D(H 23,C 3,C 2,C 1) -55.81 0.000088 -0.03 -55.84 185. D(H 24,C 3,C 2,C 1) -176.24 0.000100 -0.01 -176.25 186. D(H 23,C 3,C 2,C 19) 61.49 -0.000044 -0.03 61.46 187. D(H 26,C 4,C 2,C 19) 174.82 -0.000008 0.30 175.13 188. D(C 5,C 4,C 2,C 1) 171.86 -0.000050 0.24 172.10 189. D(H 26,C 4,C 2,C 3) 53.03 -0.000147 0.33 53.36 190. D(H 26,C 4,C 2,C 1) -66.60 -0.000072 0.30 -66.30 191. D(C 5,C 4,C 2,C 19) 53.28 0.000014 0.25 53.53 192. D(C 5,C 4,C 2,C 3) -68.51 -0.000125 0.28 -68.23 193. D(H 28,C 5,C 4,H 27) -56.87 0.000017 -0.16 -57.03 194. D(H 28,C 5,C 4,H 26) 58.69 -0.000013 -0.12 58.57 195. D(C 6,C 5,C 4,H 27) 65.22 -0.000007 -0.14 65.08 196. D(H 28,C 5,C 4,C 2) -178.99 -0.000021 -0.10 -179.09 197. D(C 6,C 5,C 4,H 26) -179.22 -0.000037 -0.09 -179.31 198. D(C 6,C 5,C 4,C 2) -56.90 -0.000046 -0.08 -56.98 199. D(C 8,C 6,C 5,C 4) 178.78 0.000023 -0.37 178.41 200. D(C 7,C 6,C 5,H 29) 169.50 -0.000003 -0.19 169.31 201. D(C 7,C 6,C 5,C 4) -68.68 -0.000009 -0.23 -68.91 202. D(C 7,C 6,C 5,H 28) 52.43 -0.000009 -0.15 52.28 203. D(C 8,C 6,C 5,H 29) 56.97 0.000029 -0.34 56.63 204. D(C 8,C 6,C 5,H 28) -60.10 0.000023 -0.30 -60.40 205. D(H 31,C 7,C 6,C 8) -45.71 0.000046 -0.43 -46.15 206. D(H 31,C 7,C 6,C 5) -165.96 0.000043 -0.44 -166.40 207. D(H 30,C 7,C 6,C 18) -165.88 0.000071 -0.56 -166.43 208. D(H 30,C 7,C 6,C 8) 75.94 0.000050 -0.44 75.50 209. D(H 31,C 7,C 6,C 18) 72.47 0.000068 -0.55 71.92 210. D(H 30,C 7,C 6,C 5) -44.30 0.000046 -0.45 -44.75 211. D(C 15,C 8,C 6,C 7) 92.91 0.000081 -0.71 92.20 212. D(C 15,C 8,C 6,C 5) -149.43 0.000070 -0.62 -150.05 213. D(C 9,C 8,C 6,C 18) 151.39 0.000015 -0.82 150.56 214. D(C 9,C 8,C 6,C 7) -89.58 0.000015 -0.86 -90.44 215. D(C 9,C 8,C 6,C 5) 28.08 0.000004 -0.77 27.31 216. D(C 15,C 8,C 6,C 18) -26.12 0.000081 -0.67 -26.80 217. D(H 33,C 9,C 8,H 45) -163.36 -0.000002 -0.04 -163.41 218. D(H 33,C 9,C 8,C 15) -114.82 -0.000054 -0.11 -114.93 219. D(H 33,C 9,C 8,C 6) 67.65 0.000011 0.04 67.69 220. D(C 10,C 9,C 8,H 45) -41.41 0.000009 -0.12 -41.53 221. D(C 10,C 9,C 8,C 15) 7.14 -0.000043 -0.19 6.95 222. D(C 10,C 9,C 8,C 6) -170.39 0.000021 -0.04 -170.43 223. D(H 35,C 10,C 9,H 33) -166.46 -0.000004 0.26 -166.20 224. D(H 35,C 10,C 9,C 8) 75.15 -0.000007 0.47 75.61 225. D(C 11,C 10,C 9,H 34) -171.16 -0.000001 0.19 -170.97 226. D(C 11,C 10,C 9,H 33) 71.86 -0.000007 0.25 72.11 227. D(C 11,C 10,C 9,C 8) -46.54 -0.000010 0.46 -46.08 228. D(H 35,C 10,C 9,H 34) -49.48 0.000002 0.20 -49.28 229. D(H 37,C 11,C 10,H 35) -177.83 0.000016 -0.08 -177.91 230. D(H 37,C 11,C 10,C 9) -56.86 -0.000003 -0.07 -56.93 231. D(H 37,C 11,C 10,H 36) 64.12 0.000010 -0.06 64.06 232. D(C 12,C 11,C 10,H 36) -174.85 0.000001 -0.03 -174.88 233. D(C 12,C 11,C 10,H 35) -56.80 0.000007 -0.05 -56.85 234. D(C 12,C 11,C 10,C 9) 64.17 -0.000012 -0.04 64.13 235. D(C 14,C 12,C 11,H 38) -41.81 0.000048 -0.63 -42.44 236. D(C 14,C 12,C 11,H 37) -157.42 0.000044 -0.64 -158.06 237. D(C 14,C 12,C 11,C 10) 81.81 0.000029 -0.70 81.11 238. D(C 13,C 12,C 11,H 38) 77.02 0.000022 -0.74 76.28 239. D(C 13,C 12,C 11,H 37) -38.59 0.000018 -0.74 -39.33 240. D(C 13,C 12,C 11,C 10) -159.36 0.000002 -0.81 -160.17 241. D(H 40,C 13,C 12,C 15) -48.86 0.000038 -0.53 -49.39 242. D(H 40,C 13,C 12,C 14) -168.48 0.000013 -0.58 -169.05 243. D(H 40,C 13,C 12,C 11) 71.80 0.000025 -0.48 71.32 244. D(H 39,C 13,C 12,C 15) 74.37 0.000046 -0.56 73.80 245. D(H 39,C 13,C 12,C 14) -45.25 0.000021 -0.61 -45.86 246. D(H 39,C 13,C 12,C 11) -164.97 0.000033 -0.51 -165.48 247. D(H 43,C 14,C 12,C 15) 66.65 -0.000013 -0.08 66.56 248. D(H 43,C 14,C 12,C 13) -173.79 0.000038 0.08 -173.72 249. D(H 43,C 14,C 12,C 11) -56.05 -0.000003 0.04 -56.01 250. D(H 42,C 14,C 12,C 15) -55.05 -0.000005 -0.09 -55.15 251. D(H 42,C 14,C 12,C 13) 64.51 0.000046 0.07 64.57 252. D(H 42,C 14,C 12,C 11) -177.75 0.000005 0.04 -177.72 253. D(C 16,C 15,C 12,C 14) 71.81 -0.000083 1.53 73.34 254. D(C 16,C 15,C 12,C 13) -47.61 -0.000100 1.52 -46.08 255. D(C 8,C 15,C 12,C 14) -122.94 -0.000076 1.03 -121.91 256. D(C 8,C 15,C 12,C 13) 117.65 -0.000093 1.02 118.67 257. D(C 8,C 15,C 12,C 11) -0.64 -0.000070 0.90 0.26 258. D(C 16,C 15,C 8,H 45) -97.05 0.000034 -0.52 -97.57 259. D(C 16,C 15,C 8,C 9) -178.05 0.000094 -1.05 -179.10 260. D(C 16,C 15,C 8,C 6) -0.57 0.000027 -1.21 -1.78 261. D(C 16,C 15,C 12,C 11) -165.89 -0.000077 1.40 -164.50 262. D(C 12,C 15,C 8,H 45) 98.46 0.000030 0.01 98.48 263. D(C 12,C 15,C 8,C 9) 17.47 0.000090 -0.52 16.95 0.27 264. D(C 12,C 15,C 8,C 6) -165.06 0.000023 -0.67 -165.73 265. D(H 46,C 16,C 15,H 45) 44.76 -0.000156 2.65 47.41 266. D(H 46,C 16,C 15,C 12) -73.18 -0.000198 2.92 -70.26 267. D(H 46,C 16,C 15,C 8) 121.48 -0.000208 3.41 124.89 268. D(C 17,C 16,C 15,H 45) -78.59 -0.000128 2.29 -76.30 269. D(C 17,C 16,C 15,C 12) 163.47 -0.000170 2.56 166.03 270. D(C 17,C 16,C 15,C 8) -1.87 -0.000180 3.05 1.18 271. D(H 48,C 17,C 16,H 47) 32.35 0.000170 -2.97 29.38 272. D(H 48,C 17,C 16,H 46) 148.13 0.000151 -2.99 145.14 273. D(H 48,C 17,C 16,C 15) -90.17 0.000165 -2.75 -92.93 274. D(C 18,C 17,C 16,H 47) 154.23 0.000196 -3.06 151.17 275. D(C 18,C 17,C 16,H 46) -89.98 0.000177 -3.09 -93.07 276. D(C 18,C 17,C 16,C 15) 31.71 0.000191 -2.85 28.86 277. D(C 19,C 18,C 17,H 49) 53.65 -0.000074 0.99 54.64 278. D(C 19,C 18,C 17,H 48) -62.12 -0.000083 1.20 -60.91 279. D(C 19,C 18,C 17,C 16) 175.20 -0.000110 1.25 176.44 280. D(C 6,C 18,C 17,H 49) 179.28 -0.000045 0.84 180.11 281. D(C 6,C 18,C 17,H 48) 63.51 -0.000054 1.05 64.56 282. D(C 6,C 18,C 17,C 16) -59.18 -0.000080 1.10 -58.08 283. D(C 19,C 18,C 6,C 8) -178.81 -0.000042 0.47 -178.35 284. D(C 19,C 18,C 6,C 7) 68.87 -0.000021 0.41 69.28 285. D(C 19,C 18,C 6,C 5) -53.08 -0.000009 0.33 -52.75 286. D(C 17,C 18,C 6,C 8) 55.82 -0.000044 0.74 56.56 287. D(C 17,C 18,C 6,C 7) -56.50 -0.000023 0.69 -55.81 288. D(C 17,C 18,C 6,C 5) -178.44 -0.000011 0.61 -177.83 289. D(C 2,C 19,C 18,H 50) -61.97 0.000012 -0.18 -62.16 290. D(C 2,C 19,C 18,C 17) 179.33 0.000020 -0.27 179.06 291. D(C 2,C 19,C 18,C 6) 54.42 0.000009 -0.12 54.29 292. D(H 51,C 19,C 2,C 4) 70.47 0.000082 -0.27 70.20 293. D(H 51,C 19,C 2,C 3) -167.68 0.000047 -0.25 -167.93 294. D(H 51,C 19,C 2,C 1) -50.60 -0.000089 -0.27 -50.88 295. D(C 18,C 19,C 2,C 4) -52.56 0.000044 -0.19 -52.76 296. D(C 18,C 19,C 2,C 3) 69.28 0.000009 -0.18 69.11 297. D(H 51,C 19,C 18,C 6) -68.38 -0.000018 -0.05 -68.43 298. D(C 18,C 19,C 2,C 1) -173.64 -0.000127 -0.20 -173.84 299. D(H 51,C 19,C 18,H 50) 175.23 -0.000015 -0.11 175.12 300. D(H 51,C 19,C 18,C 17) 56.54 -0.000007 -0.19 56.34 301. D(C 8,H 45,C 15,C 16) 117.99 0.000000 0.01 118.00 302. D(C 8,H 45,C 15,C 12) -118.27 -0.000005 -0.14 -118.41 303. D(C 15,H 45,C 8,C 9) 118.39 0.000020 -0.33 118.06 304. D(C 15,H 45,C 8,C 6) -110.29 -0.000005 -0.15 -110.43 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 0.734 %) Internal coordinates : 0.000 s ( 0.016 %) B/P matrices and projection : 0.012 s ( 3.912 %) Hessian update/contruction : 0.272 s (90.024 %) Making the step : 0.012 s ( 4.025 %) Converting the step to Cartesian: 0.001 s ( 0.287 %) Storing new data : 0.000 s ( 0.017 %) Checking convergence : 0.000 s ( 0.017 %) Final printing : 0.003 s ( 0.966 %) Total time : 0.302 s Time for energy+gradient : 72.004 s Time for complete geometry iter : 1096.583 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 42 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.450059 -0.097311 -1.635185 C 4.550644 -0.971258 -1.188038 C 3.318754 -0.672327 -0.360841 C 3.576207 -1.213978 1.056405 C 3.009951 0.829832 -0.324371 C 1.671607 1.157752 0.337351 C 0.487463 0.441087 -0.342694 C 0.254712 1.034049 -1.765619 C -0.838115 0.718952 0.315975 C -1.021187 2.006514 1.048892 C -2.298743 2.100930 1.867281 C -3.469343 1.611214 1.035810 C -3.355641 0.121557 0.668903 C -4.274812 -0.124853 -0.539706 C -3.822704 -0.756013 1.840046 C -1.889797 -0.253368 0.292954 C -1.712947 -1.587542 -0.435879 C -0.355522 -1.819823 -1.100082 C 0.768694 -1.084051 -0.387343 C 2.127115 -1.399627 -1.014449 H 5.367862 0.977072 -1.456516 H 6.317998 -0.433435 -2.204339 H 4.701179 -2.036957 -1.400490 H 3.829758 -2.283623 1.018966 H 2.706749 -1.102671 1.721531 H 4.424164 -0.685206 1.513793 H 3.807077 1.362085 0.216288 H 3.020115 1.223692 -1.353837 H 1.523761 2.246936 0.306087 H 1.703517 0.868328 1.401357 H 0.298170 2.131491 -1.738644 H -0.709233 0.735823 -2.201092 H 1.048148 0.681367 -2.437273 H -0.998051 2.780317 0.256299 H -0.127259 2.198904 1.657730 H -2.194070 1.501364 2.786944 H -2.445901 3.138700 2.191977 H -3.519190 2.208296 0.109118 H -4.422665 1.767417 1.560176 H -4.460864 -1.191440 -0.719491 H -3.872790 0.328731 -1.458754 H -5.246777 0.345371 -0.334178 H -3.712881 -1.826628 1.616596 H -3.268310 -0.538211 2.765713 H -4.887658 -0.569176 2.036096 H -1.290978 -0.364564 1.322142 H -1.921860 -2.382453 0.295649 H -2.508232 -1.663799 -1.185689 H -0.382353 -1.497740 -2.151652 H -0.140727 -2.896891 -1.120320 H 0.796268 -1.423551 0.665703 H 2.101569 -1.152535 -2.089368 H 2.287065 -2.488750 -0.959932 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.299119 -0.183890 -3.090052 1 C 6.0000 0 12.011 8.599472 -1.835411 -2.245066 2 C 6.0000 0 12.011 6.271536 -1.270514 -0.681891 3 C 6.0000 0 12.011 6.758052 -2.294087 1.996317 4 C 6.0000 0 12.011 5.687984 1.568154 -0.612973 5 C 6.0000 0 12.011 3.158880 2.187834 0.637501 6 C 6.0000 0 12.011 0.921171 0.833534 -0.647597 7 C 6.0000 0 12.011 0.481336 1.954069 -3.336536 8 C 6.0000 0 12.011 -1.583808 1.358623 0.597107 9 C 6.0000 0 12.011 -1.929764 3.791763 1.982118 10 C 6.0000 0 12.011 -4.343996 3.970183 3.528650 11 C 6.0000 0 12.011 -6.556108 3.044753 1.957396 12 C 6.0000 0 12.011 -6.341242 0.229710 1.264043 13 C 6.0000 0 12.011 -8.078224 -0.235937 -1.019897 14 C 6.0000 0 12.011 -7.223864 -1.428657 3.477182 15 C 6.0000 0 12.011 -3.571199 -0.478797 0.553602 16 C 6.0000 0 12.011 -3.237000 -3.000019 -0.823692 17 C 6.0000 0 12.011 -0.671839 -3.438968 -2.078853 18 C 6.0000 0 12.011 1.452622 -2.048559 -0.731971 19 C 6.0000 0 12.011 4.019665 -2.644912 -1.917031 20 H 1.0000 0 1.008 10.143789 1.846398 -2.752416 21 H 1.0000 0 1.008 11.939286 -0.819073 -4.165598 22 H 1.0000 0 1.008 8.883941 -3.849292 -2.646542 23 H 1.0000 0 1.008 7.237193 -4.315422 1.925567 24 H 1.0000 0 1.008 5.115014 -2.083746 3.253222 25 H 1.0000 0 1.008 8.360458 -1.294853 2.860655 26 H 1.0000 0 1.008 7.194334 2.573967 0.408725 27 H 1.0000 0 1.008 5.707190 2.312443 -2.558381 28 H 1.0000 0 1.008 2.879492 4.246094 0.578421 29 H 1.0000 0 1.008 3.219180 1.640902 2.648181 30 H 1.0000 0 1.008 0.563461 4.027935 -3.285562 31 H 1.0000 0 1.008 -1.340256 1.390505 -4.159461 32 H 1.0000 0 1.008 1.980713 1.287597 -4.605779 33 H 1.0000 0 1.008 -1.886043 5.254038 0.484334 34 H 1.0000 0 1.008 -0.240484 4.155327 3.132655 35 H 1.0000 0 1.008 -4.146191 2.837168 5.266560 36 H 1.0000 0 1.008 -4.622082 5.931282 4.142236 37 H 1.0000 0 1.008 -6.650305 4.173075 0.206203 38 H 1.0000 0 1.008 -8.357626 3.339934 2.948305 39 H 1.0000 0 1.008 -8.429810 -2.251495 -1.359642 40 H 1.0000 0 1.008 -7.318512 0.621212 -2.756645 41 H 1.0000 0 1.008 -9.914971 0.652658 -0.631504 42 H 1.0000 0 1.008 -7.016327 -3.451827 3.054924 43 H 1.0000 0 1.008 -6.176211 -1.017071 5.226440 44 H 1.0000 0 1.008 -9.236335 -1.075586 3.847663 45 H 1.0000 0 1.008 -2.439594 -0.688927 2.498485 46 H 1.0000 0 1.008 -3.631788 -4.502184 0.558697 47 H 1.0000 0 1.008 -4.739871 -3.144125 -2.240627 48 H 1.0000 0 1.008 -0.722542 -2.830319 -4.066034 49 H 1.0000 0 1.008 -0.265936 -5.474331 -2.117098 50 H 1.0000 0 1.008 1.504728 -2.690122 1.257997 51 H 1.0000 0 1.008 3.971389 -2.177976 -3.948333 52 H 1.0000 0 1.008 4.321927 -4.703056 -1.814008 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331416855452 0.00000000 0.00000000 C 2 1 0 1.513660388609 127.13410824 0.00000000 C 3 2 1 1.538913797346 107.31464898 251.01147280 C 3 2 1 1.534004349480 111.72874831 12.75802664 C 5 3 2 1.528585360339 113.36674016 172.10108418 C 6 5 3 1.542163148006 112.43879291 303.02002250 C 7 6 5 1.559003885978 109.89885250 291.08905080 C 7 6 5 1.506057791378 113.40549643 178.40405521 C 9 7 6 1.492815301377 118.80243863 27.31142376 C 10 9 7 1.520140139943 114.89472999 189.56771688 C 11 10 9 1.517059935667 109.47352558 313.92061835 C 12 11 10 1.538384239992 112.72254168 64.13093217 C 13 12 11 1.538287327131 107.35758677 199.83397695 C 13 12 11 1.536181393254 110.41844420 81.11005229 C 9 7 6 1.432470973995 120.92608391 209.95236132 C 16 9 7 1.530520162253 120.96496345 358.22277949 C 17 16 9 1.528961140878 116.22421300 1.17941713 C 18 17 16 1.520927401056 112.28208077 28.85865589 C 19 18 17 1.529103521128 111.38478775 176.44747916 H 1 2 3 1.092234842807 122.67679645 358.54378864 H 1 2 3 1.090978704143 120.69038975 178.37992369 H 2 1 3 1.097047218910 118.67975348 181.81384025 H 4 3 2 1.099922282397 110.45665377 304.16166635 H 4 3 2 1.100335938615 112.88532707 183.74538378 H 4 3 2 1.099015008252 110.06040050 62.96832629 H 5 3 2 1.100461591942 109.84558400 293.69833740 H 5 3 2 1.102283520532 109.01619958 49.70774109 H 6 5 3 1.099617293824 108.53601665 180.90576024 H 6 5 3 1.103128838336 109.62939976 64.44028859 H 8 7 6 1.098633470921 110.58635867 315.24504193 H 8 7 6 1.098984116993 112.91720809 193.59757306 H 8 7 6 1.097744969020 109.16794516 73.81046111 H 10 9 7 1.107930305065 104.39505774 67.69305737 H 10 9 7 1.098547122798 108.86627603 316.08295963 H 11 10 9 1.102821197259 109.59786999 75.61299839 H 11 10 9 1.097290912727 109.31459705 191.70983778 H 12 11 10 1.103516704067 108.69022002 303.07300851 H 12 11 10 1.099173840811 111.21672783 186.10107458 H 14 13 12 1.097518085306 112.68515997 194.51424544 H 14 13 12 1.100912901106 111.82024520 71.32278343 H 14 13 12 1.099121464928 108.23730849 312.94353478 H 15 13 12 1.099185196988 111.78105910 182.28422597 H 15 13 12 1.100749909420 112.02097781 303.99385950 H 15 13 12 1.098849473208 109.48429745 63.42922277 H 16 9 7 1.195899938831 71.43753127 95.79484120 H 17 16 9 1.100300991435 106.93162624 124.89226871 H 17 16 9 1.095677490809 107.61860527 237.80827392 H 18 17 16 1.100117668531 110.43307453 267.07566181 H 18 17 16 1.098463102607 109.30329116 150.93591840 H 19 18 17 1.106763839477 108.41492047 58.06568315 H 20 19 18 1.103248722666 109.43816464 56.33888562 H 20 19 18 1.102154646515 108.21476766 301.45621018 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.516013226892 0.00000000 0.00000000 C 2 1 0 2.860403594235 127.13410824 0.00000000 C 3 2 1 2.908125620696 107.31464898 251.01147280 C 3 2 1 2.898848108762 111.72874831 12.75802664 C 5 3 2 2.888607703362 113.36674016 172.10108418 C 6 5 3 2.914266003558 112.43879291 303.02002250 C 7 6 5 2.946090386217 109.89885250 291.08905080 C 7 6 5 2.846036767563 113.40549643 178.40405521 C 9 7 6 2.821012088129 118.80243863 27.31142376 C 10 9 7 2.872648549673 114.89472999 189.56771688 C 11 10 9 2.866827807154 109.47352558 313.92061835 C 12 11 10 2.907124902326 112.72254168 64.13093217 C 13 12 11 2.906941763559 107.35758677 199.83397695 C 13 12 11 2.902962125276 110.41844420 81.11005229 C 9 7 6 2.706977835642 120.92608391 209.95236132 C 16 9 7 2.892263949102 120.96496345 358.22277949 C 17 16 9 2.889317825668 116.22421300 1.17941713 C 18 17 16 2.874136257573 112.28208077 28.85865589 C 19 18 17 2.889586885347 111.38478775 176.44747916 H 1 2 3 2.064024726832 122.67679645 358.54378864 H 1 2 3 2.061650968770 120.69038975 178.37992369 H 2 1 3 2.073118799719 118.67975348 181.81384025 H 4 3 2 2.078551882327 110.45665377 304.16166635 H 4 3 2 2.079333579294 112.88532707 183.74538378 H 4 3 2 2.076837382666 110.06040050 62.96832629 H 5 3 2 2.079571029669 109.84558400 293.69833740 H 5 3 2 2.083013975741 109.01619958 49.70774109 H 6 5 3 2.077975537451 108.53601665 180.90576024 H 6 5 3 2.084611394885 109.62939976 64.44028859 H 8 7 6 2.076116381599 110.58635867 315.24504193 H 8 7 6 2.076779006646 112.91720809 193.59757306 H 8 7 6 2.074437356338 109.16794516 73.81046111 H 10 9 7 2.093684852044 104.39505774 67.69305737 H 10 9 7 2.075953207296 108.86627603 316.08295963 H 11 10 9 2.084030037502 109.59786999 75.61299839 H 11 10 9 2.073579314294 109.31459705 191.70983778 H 12 11 10 2.085344354894 108.69022002 303.07300851 H 12 11 10 2.077137532703 111.21672783 186.10107458 H 14 13 12 2.074008608254 112.68515997 194.51424544 H 14 13 12 2.080423880390 111.82024520 71.32278343 H 14 13 12 2.077038556628 108.23730849 312.94353478 H 15 13 12 2.077158992768 111.78105910 182.28422597 H 15 13 12 2.080115870743 112.02097781 303.99385950 H 15 13 12 2.076524566767 109.48429745 63.42922277 H 16 9 7 2.259923367963 71.43753127 95.79484120 H 17 16 9 2.079267538694 106.93162624 124.89226871 H 17 16 9 2.070530388730 107.61860527 237.80827392 H 18 17 16 2.078921108611 110.43307453 267.07566181 H 18 17 16 2.075794432145 109.30329116 150.93591840 H 19 18 17 2.091480551539 108.41492047 58.06568315 H 20 19 18 2.084837943437 109.43816464 56.33888562 H 20 19 18 2.082770439141 108.21476766 301.45621018 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19153 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43520 la=0 lb=0: 6656 shell pairs la=1 lb=0: 7313 shell pairs la=1 lb=1: 2043 shell pairs la=2 lb=0: 1947 shell pairs la=2 lb=1: 1051 shell pairs la=2 lb=2: 143 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1735.927524102828 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.247e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.033 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554543 Total number of batches ... 8686 Average number of points per batch ... 63 Average number of grid points per atom ... 10463 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57824 Total number of batches ... 484 Average number of points per batch ... 119 Average number of grid points per atom ... 1091 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124956 Total number of batches ... 1005 Average number of points per batch ... 124 Average number of grid points per atom ... 2358 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243085 Total number of batches ... 1925 Average number of points per batch ... 126 Average number of grid points per atom ... 4587 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7721722605683681 0.00e+00 7.94e-05 3.35e-03 1.34e-02 0.700 5.6 2 -780.7726942903059353 -5.22e-04 7.21e-05 3.06e-03 1.11e-02 0.700 2.2 ***Turning on AO-DIIS*** 3 -780.7731297762943541 -4.35e-04 6.40e-05 2.79e-03 8.88e-03 0.700 2.2 4 -780.7734718524970958 -3.42e-04 1.68e-04 7.23e-03 6.70e-03 0.000 2.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7744352166819226 -9.63e-04 1.52e-05 5.83e-04 8.03e-04 2.3 *** Restarting incremental Fock matrix formation *** 6 -780.7744419192003988 -6.70e-06 9.63e-06 3.58e-04 2.20e-04 5.5 7 -780.7744436908537864 -1.77e-06 4.74e-06 1.69e-04 7.00e-05 3.1 8 -780.7744439352100017 -2.44e-07 1.10e-06 4.51e-05 6.98e-06 2.8 9 -780.7744439299931400 5.22e-09 5.02e-07 2.26e-05 6.40e-06 2.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.693 sec) Old exchange energy : -62.123656382 Eh New exchange energy : -62.123674419 Eh Exchange energy change after final integration : -0.000018037 Eh Total energy after final integration : -780.774461967 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77446196684218 Eh -21245.95323 eV Components: Nuclear Repulsion : 1735.92752410282810 Eh 47236.98941 eV Electronic Energy : -2516.70196803282124 Eh -68482.94216 eV One Electron Energy: -4480.88450116483091 Eh -121931.06613 eV Two Electron Energy: 1964.18253313200989 Eh 53448.12398 eV Virial components: Potential Energy : -1551.96753000812373 Eh -42231.18348 eV Kinetic Energy : 771.19306804128155 Eh 20985.23025 eV Virial Ratio : 2.01242411832085 DFT components: N(Alpha) : 76.000010367266 electrons N(Beta) : 76.000010367266 electrons N(Total) : 152.000020734532 electrons E(XC) : -58.013428273233 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.2169e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2644e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 5.0184e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 8.0321e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 6.4037e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0476e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 37 sec Finished LeanSCF after 41.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 106.0 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1655, 0.0032, -0.0479) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.774461966842 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.4 sec) XC gradient ... done ( 5.1 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000414961 -0.000192829 0.000658221 2 C : -0.000377133 0.000351292 -0.000350000 3 C : 0.000281496 -0.000238003 0.000276371 4 C : 0.000300078 0.000376378 0.000112141 5 C : -0.000291609 -0.000149518 -0.000249443 6 C : 0.000019969 0.000021515 0.000023580 7 C : -0.000008603 -0.000096692 0.000022651 8 C : -0.000040568 -0.000028553 -0.000024209 9 C : -0.000198739 -0.000273957 0.000053731 10 C : -0.000037560 -0.000068749 0.000036474 11 C : 0.000024797 0.000022271 -0.000012328 12 C : -0.000018109 -0.000010680 0.000013887 13 C : -0.000035690 -0.000012747 -0.000109156 14 C : 0.000016459 0.000123049 -0.000023063 15 C : -0.000073620 -0.000055150 -0.000091927 16 C : 0.000406062 0.000380129 -0.000018884 17 C : -0.000172582 -0.000377052 0.000499027 18 C : -0.000286789 0.000073355 -0.000437442 19 C : 0.000016106 -0.000048544 0.000127215 20 C : 0.000012068 -0.000168880 0.000031623 21 H : 0.000006797 -0.000058904 -0.000096094 22 H : 0.000012731 -0.000010577 0.000027639 23 H : -0.000383261 0.000077064 -0.000414504 24 H : -0.000007270 -0.000014070 0.000009494 25 H : 0.000013237 -0.000023082 -0.000013613 26 H : 0.000000098 0.000006959 -0.000008717 27 H : -0.000069662 0.000006120 0.000073658 28 H : 0.000057946 -0.000008967 -0.000032351 29 H : -0.000018727 -0.000009797 0.000001443 30 H : -0.000005217 -0.000000031 0.000000844 31 H : 0.000069228 -0.000003527 -0.000018012 32 H : -0.000029923 0.000069428 0.000026500 33 H : 0.000001436 0.000002543 0.000001231 34 H : 0.000012514 -0.000006442 -0.000014534 35 H : 0.000001672 -0.000008156 -0.000001617 36 H : 0.000007524 -0.000024066 -0.000001956 37 H : -0.000003752 -0.000005274 0.000008779 38 H : -0.000038448 -0.000018679 -0.000018090 39 H : 0.000017719 -0.000012725 0.000035876 40 H : -0.000077503 0.000031319 0.000036949 41 H : 0.000044650 -0.000040840 -0.000015975 42 H : -0.000009410 0.000001904 -0.000009839 43 H : 0.000003911 0.000013526 -0.000007464 44 H : 0.000013416 0.000033968 -0.000003823 45 H : -0.000003513 -0.000000967 0.000008540 46 H : -0.000117575 0.000189383 -0.000393636 47 H : 0.000442209 0.000136307 0.000194852 48 H : 0.000047898 -0.000241803 0.000048702 49 H : 0.000054527 0.000309518 0.000091319 50 H : 0.000010754 0.000006983 -0.000066849 51 H : -0.000019507 0.000011143 0.000019152 52 H : 0.000018041 -0.000039556 -0.000011252 53 H : -0.000003537 0.000004663 0.000004880 Difference to translation invariance: : -0.0000000000 -0.0000000001 -0.0000000000 Difference to rotation invariance: : -0.0005892259 0.0001473474 0.0003715685 Norm of the Cartesian gradient ... 0.0019806565 RMS gradient ... 0.0001570763 MAX gradient ... 0.0006582213 ------- TIMINGS ------- Total SCF gradient time .... 23.399 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.150 sec ( 0.6%) RI-J Coulomb gradient .... 0.694 sec ( 3.0%) COSX gradient .... 17.435 sec ( 74.5%) XC gradient .... 5.119 sec ( 21.9%) Maximum memory used throughout the entire SCFGRAD-calculation: 108.6 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.774461967 Eh Current gradient norm .... 0.001980657 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.338 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002248050 -0.000679058 0.002255407 0.002713746 0.003269546 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00224805 and components: 1. -0.00001412 2. 0.00019140 3. -0.00031976 4. -0.00026624 5. -0.00151888 6. -0.00286145 7. 0.02363781 8. -0.04991050 9. -0.02919325 10. -0.00131197 11. 0.00146177 12. 0.00137320 13. -0.00383110 14. -0.00591807 15. 0.03889192 16. 0.03114663 17. 0.02227806 18. 0.00437744 19. 0.00082063 20. 0.00475488 21. 0.00166113 22. -0.00089639 23. 0.00005559 24. -0.00004863 25. -0.00016074 26. -0.00014037 27. 0.00005710 28. 0.00005685 29. -0.00017943 30. 0.00054027 31. 0.00058208 32. -0.00114691 33. -0.00130401 34. 0.00047044 35. 0.00100845 36. 0.00488064 37. 0.00618219 38. 0.00045195 39. -0.00025350 40. 0.00068012 41. -0.00003881 42. -0.00021890 43. 0.00114184 44. 0.00056845 45. 0.00112166 46. 0.00059950 47. 0.00013967 48. -0.15361203 49. 0.47912563 50. -0.00264660 51. -0.00174040 52. 0.00050030 53. -0.00005566 54. -0.00263716 55. 0.00063363 56. -0.00012362 57. -0.00038430 58. -0.00017200 59. 0.00055617 60. 0.00021472 61. 0.00010682 62. -0.00030389 63. -0.00180802 64. 0.00170352 65. -0.00141060 66. 0.00115706 67. 0.00090370 68. -0.00056248 69. 0.00095481 70. 0.00002043 71. -0.00102829 72. -0.00070693 73. 0.00055225 74. 0.00020257 75. -0.00086081 76. 0.00012501 77. -0.00405338 78. 0.00163437 79. 0.00265373 80. 0.00082723 81. 0.00065674 82. 0.00109419 83. 0.00534447 84. -0.00279497 85. -0.00429206 86. -0.00004882 87. 0.01704653 88. -0.00776943 89. 0.01111395 90. -0.04600692 91. 0.02188641 92. -0.00047334 93. 0.01137593 94. -0.02275919 95. 0.00618085 96. 0.01063905 97. -0.00246063 98. -0.00261602 99. 0.00800687 100. -0.15398549 101. -0.04625281 102. 0.10917135 103. 0.01028378 104. -0.02159350 105. 0.00675067 106. 0.01757628 107. -0.02021041 108. -0.01104187 109. 0.00403285 110. -0.00093381 111. -0.01028192 112. 0.00508050 113. 0.00263143 114. 0.00058675 115. 0.00087934 116. 0.00153707 117. -0.00193797 118. -0.00186693 119. 0.00447057 120. 0.00284886 121. 0.00338364 122. -0.00685505 123. -0.00376188 124. -0.00088596 125. -0.01039909 126. 0.01517426 127. -0.00250947 128. 0.00301272 129. -0.00339751 130. -0.00027427 131. 0.00507765 132. -0.00235978 133. -0.00143418 134. 0.00226629 135. 0.00119702 136. 0.00046060 137. 0.00719728 138. -0.00138224 139. -0.00232950 140. -0.00489606 141. -0.00613282 142. -0.01289492 143. -0.04529228 144. 0.26372679 145. -0.01348833 146. -0.02876463 147. 0.00160466 148. -0.00208125 149. -0.01278192 150. 0.02128723 151. -0.00556480 152. -0.00140515 153. 0.01479858 154. -0.00607460 155. 0.00465560 156. -0.00869902 157. -0.00382110 158. -0.00197860 159. 0.00219177 160. 0.00649994 161. 0.00765810 162. -0.00226511 163. -0.00811286 164. -0.00497825 165. -0.00164136 166. -0.00339618 167. 0.00102286 168. -0.00107943 169. -0.00326917 170. 0.00767873 171. -0.10974130 172. -0.00013392 173. 0.00030830 174. -0.00033163 175. 0.00050601 176. -0.00131032 177. 0.00130579 178. -0.00269956 179. 0.00069923 180. -0.00070376 181. 0.00613001 182. 0.00558407 183. 0.00390361 184. 0.00395173 185. 0.00563219 186. 0.00444955 187. 0.01074031 188. 0.01076678 189. 0.00973001 190. 0.00805494 191. 0.01345215 192. 0.01244185 193. -0.00508188 194. -0.00313984 195. 0.00018044 196. -0.00438458 197. 0.00212248 198. 0.00087774 199. 0.02681693 200. -0.01178233 201. -0.01759895 202. -0.00957282 203. 0.03263356 204. 0.03484306 205. 0.02989026 206. 0.02948655 207. 0.02704064 208. 0.04356081 209. 0.01337010 210. 0.04315710 211. -0.00130203 212. -0.01931388 213. -0.06003598 214. -0.08927515 215. -0.10728701 216. 0.02793715 217. 0.05166929 218. -0.15042633 219. -0.06401789 220. 0.06007712 221. -0.14201850 222. -0.05561005 223. 0.00097295 224. -0.00540732 225. -0.00604238 226. 0.00545376 227. -0.00092651 228. -0.01052318 229. 0.03052636 230. 0.02627504 231. 0.02342709 232. 0.02170313 233. 0.02880240 234. 0.02455109 235. 0.06051219 236. 0.05848919 237. 0.06607934 238. 0.06150405 239. 0.05948105 240. 0.06707120 241. 0.00932868 242. 0.01110505 243. 0.01443694 244. 0.00682496 245. 0.00860133 246. 0.01193321 247. 0.00950614 248. 0.02357243 249. 0.02210248 250. 0.01650233 251. 0.03056862 252. 0.02909867 253. 0.02447240 254. 0.01791224 255. -0.21103308 256. -0.21759324 257. -0.22451232 258. -0.14471060 259. 0.01757164 260. -0.07083017 261. 0.01099316 262. 0.10314685 263. 0.26542909 264. 0.17702729 265. -0.22617014 266. -0.15801538 267. 0.07851566 268. -0.21635814 269. -0.14820338 270. 0.08832766 271. -0.04404374 272. -0.05275329 273. -0.06060443 274. -0.04634808 275. -0.05505763 276. -0.06290876 277. 0.02593991 278. 0.03887862 279. 0.03756482 280. 0.01498280 281. 0.02792151 282. 0.02660772 283. -0.01835563 284. 0.03584335 285. 0.02975726 286. -0.00561031 287. 0.04858866 288. 0.04250257 289. -0.01747911 290. -0.02619915 291. -0.01903387 292. -0.00805244 293. -0.00655199 294. -0.00499179 295. -0.00956731 296. -0.00806685 297. -0.01940457 298. -0.00650665 299. -0.01784981 300. -0.02656985 301. 0.02164236 302. -0.02122171 303. 0.04553308 304. 0.10096836 Lambda that maximizes along the TS mode: 0.00000011 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00007715 step = -0.05060191 In cycle 2: lambdaN = 0.00022278 step = -0.00029993 In cycle 3: lambdaN = 0.00032049 step = -0.00009771 In cycle 4: lambdaN = 0.00032487 step = -0.00000439 In cycle 5: lambdaN = 0.00032488 step = -0.00000001 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0506 fct2 99990.0507 fct3 0.0000 lambda1 -0.0507 lambda2 -99990.0507 Using lambda anyway Hessian diagonal increased by 0.0009 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00136899 and components: 1. -0.00001412 2. 0.00019140 3. -0.00031976 4. -0.00026624 5. -0.00151888 6. -0.00286145 7. 0.02363781 8. -0.04991050 9. -0.02919325 10. -0.00131197 11. 0.00146177 12. 0.00137320 13. -0.00383110 14. -0.00591807 15. 0.03889192 16. 0.03114663 17. 0.02227806 18. 0.00437744 19. 0.00082063 20. 0.00475488 21. 0.00166113 22. -0.00089639 23. 0.00005559 24. -0.00004863 25. -0.00016074 26. -0.00014037 27. 0.00005710 28. 0.00005685 29. -0.00017943 30. 0.00054027 31. 0.00058208 32. -0.00114691 33. -0.00130401 34. 0.00047044 35. 0.00100845 36. 0.00488064 37. 0.00618219 38. 0.00045195 39. -0.00025350 40. 0.00068012 41. -0.00003881 42. -0.00021890 43. 0.00114184 44. 0.00056845 45. 0.00112166 46. 0.00059950 47. 0.00013967 48. -0.15361203 49. 0.47912563 50. -0.00264660 51. -0.00174040 52. 0.00050030 53. -0.00005566 54. -0.00263716 55. 0.00063363 56. -0.00012362 57. -0.00038430 58. -0.00017200 59. 0.00055617 60. 0.00021472 61. 0.00010682 62. -0.00030389 63. -0.00180802 64. 0.00170352 65. -0.00141060 66. 0.00115706 67. 0.00090370 68. -0.00056248 69. 0.00095481 70. 0.00002043 71. -0.00102829 72. -0.00070693 73. 0.00055225 74. 0.00020257 75. -0.00086081 76. 0.00012501 77. -0.00405338 78. 0.00163437 79. 0.00265373 80. 0.00082723 81. 0.00065674 82. 0.00109419 83. 0.00534447 84. -0.00279497 85. -0.00429206 86. -0.00004882 87. 0.01704653 88. -0.00776943 89. 0.01111395 90. -0.04600692 91. 0.02188641 92. -0.00047334 93. 0.01137593 94. -0.02275919 95. 0.00618085 96. 0.01063905 97. -0.00246063 98. -0.00261602 99. 0.00800687 100. -0.15398549 101. -0.04625281 102. 0.10917135 103. 0.01028378 104. -0.02159350 105. 0.00675067 106. 0.01757628 107. -0.02021041 108. -0.01104187 109. 0.00403285 110. -0.00093381 111. -0.01028192 112. 0.00508050 113. 0.00263143 114. 0.00058675 115. 0.00087934 116. 0.00153707 117. -0.00193797 118. -0.00186693 119. 0.00447057 120. 0.00284886 121. 0.00338364 122. -0.00685505 123. -0.00376188 124. -0.00088596 125. -0.01039909 126. 0.01517426 127. -0.00250947 128. 0.00301272 129. -0.00339751 130. -0.00027427 131. 0.00507765 132. -0.00235978 133. -0.00143418 134. 0.00226629 135. 0.00119702 136. 0.00046060 137. 0.00719728 138. -0.00138224 139. -0.00232950 140. -0.00489606 141. -0.00613282 142. -0.01289492 143. -0.04529228 144. 0.26372679 145. -0.01348833 146. -0.02876463 147. 0.00160466 148. -0.00208125 149. -0.01278192 150. 0.02128723 151. -0.00556480 152. -0.00140515 153. 0.01479858 154. -0.00607460 155. 0.00465560 156. -0.00869902 157. -0.00382110 158. -0.00197860 159. 0.00219177 160. 0.00649994 161. 0.00765810 162. -0.00226511 163. -0.00811286 164. -0.00497825 165. -0.00164136 166. -0.00339618 167. 0.00102286 168. -0.00107943 169. -0.00326917 170. 0.00767873 171. -0.10974130 172. -0.00013392 173. 0.00030830 174. -0.00033163 175. 0.00050601 176. -0.00131032 177. 0.00130579 178. -0.00269956 179. 0.00069923 180. -0.00070376 181. 0.00613001 182. 0.00558407 183. 0.00390361 184. 0.00395173 185. 0.00563219 186. 0.00444955 187. 0.01074031 188. 0.01076678 189. 0.00973001 190. 0.00805494 191. 0.01345215 192. 0.01244185 193. -0.00508188 194. -0.00313984 195. 0.00018044 196. -0.00438458 197. 0.00212248 198. 0.00087774 199. 0.02681693 200. -0.01178233 201. -0.01759895 202. -0.00957282 203. 0.03263356 204. 0.03484306 205. 0.02989026 206. 0.02948655 207. 0.02704064 208. 0.04356081 209. 0.01337010 210. 0.04315710 211. -0.00130203 212. -0.01931388 213. -0.06003598 214. -0.08927515 215. -0.10728701 216. 0.02793715 217. 0.05166929 218. -0.15042633 219. -0.06401789 220. 0.06007712 221. -0.14201850 222. -0.05561005 223. 0.00097295 224. -0.00540732 225. -0.00604238 226. 0.00545376 227. -0.00092651 228. -0.01052318 229. 0.03052636 230. 0.02627504 231. 0.02342709 232. 0.02170313 233. 0.02880240 234. 0.02455109 235. 0.06051219 236. 0.05848919 237. 0.06607934 238. 0.06150405 239. 0.05948105 240. 0.06707120 241. 0.00932868 242. 0.01110505 243. 0.01443694 244. 0.00682496 245. 0.00860133 246. 0.01193321 247. 0.00950614 248. 0.02357243 249. 0.02210248 250. 0.01650233 251. 0.03056862 252. 0.02909867 253. 0.02447240 254. 0.01791224 255. -0.21103308 256. -0.21759324 257. -0.22451232 258. -0.14471060 259. 0.01757164 260. -0.07083017 261. 0.01099316 262. 0.10314685 263. 0.26542909 264. 0.17702729 265. -0.22617014 266. -0.15801538 267. 0.07851566 268. -0.21635814 269. -0.14820338 270. 0.08832766 271. -0.04404374 272. -0.05275329 273. -0.06060443 274. -0.04634808 275. -0.05505763 276. -0.06290876 277. 0.02593991 278. 0.03887862 279. 0.03756482 280. 0.01498280 281. 0.02792151 282. 0.02660772 283. -0.01835563 284. 0.03584335 285. 0.02975726 286. -0.00561031 287. 0.04858866 288. 0.04250257 289. -0.01747911 290. -0.02619915 291. -0.01903387 292. -0.00805244 293. -0.00655199 294. -0.00499179 295. -0.00956731 296. -0.00806685 297. -0.01940457 298. -0.00650665 299. -0.01784981 300. -0.02656985 301. 0.02164236 302. -0.02122171 303. 0.04553308 304. 0.10096836 Lambda that maximizes along the TS mode: 0.00000019 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00020378 step = 0.00020378 In cycle 2: lambdaN = -0.00054219 step = 0.00033841 In cycle 3: lambdaN = -0.00083211 step = 0.00028992 In cycle 4: lambdaN = -0.00089455 step = 0.00006244 In cycle 5: lambdaN = -0.00089604 step = 0.00000149 In cycle 6: lambdaN = -0.00089604 step = 0.00000000 Lambda that minimizes along all other modes: -0.00089604 Calculated stepsize too large ( 0.8037 > 0.3375). Scaled with 0.4199. The final length of the internal step .... 0.3375 Converting the step to Cartesian space: Initial RMS(Int)= 0.0193569525 Transforming coordinates: Iter 0: RMS(Cart)= 0.0492234993 RMS(Int)= 0.3591351032 Iter 5: RMS(Cart)= 0.0000000601 RMS(Int)= 0.0000000398 done Storing new coordinates .... done The predicted energy change is .... -0.000398298 Previously predicted energy change .... -0.000277937 Actually observed energy change .... -0.000283445 Ratio of predicted to observed change .... 1.019816970 New trust radius .... 0.506250000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002834449 0.0000050000 NO RMS gradient 0.0000953475 0.0001000000 YES MAX gradient 0.0005166933 0.0003000000 NO RMS step 0.0193569525 0.0020000000 NO MAX step 0.0958850935 0.0040000000 NO ........................................................ Max(Bonds) 0.0161 Max(Angles) 0.94 Max(Dihed) 5.49 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3314 -0.000078 0.0001 1.3316 2. B(C 2,C 1) 1.5137 -0.000203 -0.0000 1.5136 3. B(C 3,C 2) 1.5389 0.000021 -0.0002 1.5387 4. B(C 4,C 2) 1.5340 -0.000074 -0.0003 1.5337 5. B(C 5,C 4) 1.5286 -0.000011 -0.0003 1.5283 6. B(C 6,C 5) 1.5422 0.000000 0.0001 1.5423 7. B(C 7,C 6) 1.5590 0.000026 -0.0004 1.5586 8. B(C 8,C 6) 1.5061 -0.000049 -0.0010 1.5050 9. B(C 9,C 8) 1.4928 -0.000055 -0.0017 1.4911 10. B(C 10,C 9) 1.5201 -0.000030 -0.0001 1.5201 11. B(C 11,C 10) 1.5171 -0.000008 0.0001 1.5172 12. B(C 12,C 11) 1.5384 -0.000048 -0.0003 1.5380 13. B(C 13,C 12) 1.5383 0.000008 -0.0008 1.5375 14. B(C 14,C 12) 1.5362 -0.000053 0.0006 1.5368 15. B(C 15,C 8) 1.4325 -0.000162 0.0010 1.4335 16. B(C 15,C 12) 1.5590 0.000121 0.0018 1.5608 17. B(C 16,C 15) 1.5305 0.000051 -0.0006 1.5299 18. B(C 17,C 16) 1.5290 -0.000117 0.0022 1.5312 19. B(C 18,C 17) 1.5209 -0.000063 0.0001 1.5210 20. B(C 18,C 6) 1.5515 -0.000082 0.0009 1.5524 21. B(C 19,C 18) 1.5291 0.000008 0.0003 1.5294 22. B(C 19,C 2) 1.5415 0.000029 -0.0002 1.5413 23. B(H 20,C 0) 1.0922 -0.000074 -0.0000 1.0922 24. B(H 21,C 0) 1.0910 -0.000001 -0.0000 1.0910 25. B(H 22,C 1) 1.0970 -0.000047 0.0000 1.0971 26. B(H 23,C 3) 1.0999 0.000015 -0.0000 1.0999 27. B(H 24,C 3) 1.1003 -0.000021 -0.0001 1.1003 28. B(H 25,C 3) 1.0990 -0.000003 0.0001 1.0991 29. B(H 26,C 4) 1.1005 -0.000010 0.0000 1.1005 30. B(H 27,C 4) 1.1023 0.000025 -0.0000 1.1023 31. B(H 28,C 5) 1.0996 -0.000009 0.0001 1.0997 32. B(H 29,C 5) 1.1031 0.000003 -0.0001 1.1030 33. B(H 30,C 7) 1.0986 0.000002 0.0000 1.0987 34. B(H 31,C 7) 1.0990 -0.000005 0.0000 1.0990 35. B(H 32,C 7) 1.0977 -0.000002 0.0001 1.0978 36. B(H 33,C 9) 1.1079 0.000003 0.0006 1.1085 37. B(H 34,C 9) 1.0985 0.000001 -0.0000 1.0985 38. B(H 35,C 10) 1.1028 0.000016 -0.0003 1.1025 39. B(H 36,C 10) 1.0973 -0.000003 0.0000 1.0973 40. B(H 37,C 11) 1.1035 0.000005 0.0001 1.1036 41. B(H 38,C 11) 1.0992 0.000000 0.0000 1.0992 42. B(H 39,C 13) 1.0975 -0.000026 0.0002 1.0977 43. B(H 40,C 13) 1.1009 0.000015 -0.0001 1.1008 44. B(H 41,C 13) 1.0991 0.000008 -0.0000 1.0991 45. B(H 42,C 14) 1.0992 -0.000010 0.0000 1.0992 46. B(H 43,C 14) 1.1007 0.000008 -0.0001 1.1007 47. B(H 44,C 14) 1.0988 0.000005 0.0000 1.0989 48. B(H 45,C 15) 1.1959 -0.000247 -0.0040 1.1919 49. B(H 45,C 8) 1.5464 -0.000312 0.0161 1.5626 0.48 50. B(H 46,C 16) 1.1003 -0.000056 -0.0003 1.1000 51. B(H 47,C 16) 1.0957 -0.000049 0.0003 1.0960 52. B(H 48,C 17) 1.1001 0.000006 -0.0002 1.0999 53. B(H 49,C 17) 1.0985 -0.000006 -0.0001 1.0983 54. B(H 50,C 18) 1.1068 0.000013 -0.0001 1.1066 55. B(H 51,C 19) 1.1032 0.000004 0.0000 1.1033 56. B(H 52,C 19) 1.1022 -0.000006 0.0000 1.1022 57. A(H 20,C 0,H 21) 116.63 -0.000025 0.00 116.63 58. A(C 1,C 0,H 21) 120.69 -0.000042 -0.01 120.68 59. A(C 1,C 0,H 20) 122.68 0.000067 0.01 122.68 60. A(C 2,C 1,H 22) 114.16 -0.000296 -0.01 114.16 61. A(C 0,C 1,C 2) 127.13 0.000405 0.00 127.14 62. A(C 0,C 1,H 22) 118.68 -0.000110 0.01 118.69 63. A(C 4,C 2,C 19) 108.45 -0.000055 -0.10 108.35 64. A(C 3,C 2,C 4) 110.88 -0.000053 0.06 110.94 65. A(C 1,C 2,C 4) 111.73 0.000180 0.02 111.75 66. A(C 1,C 2,C 3) 107.31 -0.000112 0.01 107.32 67. A(C 3,C 2,C 19) 110.72 0.000140 -0.01 110.71 68. A(C 1,C 2,C 19) 107.71 -0.000096 0.01 107.73 69. A(H 24,C 3,H 25) 108.02 0.000008 -0.02 108.01 70. A(H 23,C 3,H 25) 107.71 0.000004 0.00 107.71 71. A(H 23,C 3,H 24) 107.52 -0.000017 -0.01 107.52 72. A(C 2,C 3,H 23) 110.46 0.000005 -0.01 110.45 73. A(C 2,C 3,H 25) 110.06 -0.000010 0.03 110.09 74. A(C 2,C 3,H 24) 112.89 0.000010 -0.00 112.88 75. A(C 5,C 4,H 26) 108.53 -0.000042 0.08 108.61 76. A(C 2,C 4,H 27) 109.02 -0.000057 0.03 109.04 77. A(C 2,C 4,C 5) 113.37 0.000068 -0.11 113.25 78. A(C 2,C 4,H 26) 109.85 -0.000015 0.01 109.86 79. A(C 5,C 4,H 27) 109.62 0.000078 -0.02 109.59 80. A(H 26,C 4,H 27) 106.22 -0.000037 0.03 106.25 81. A(C 6,C 5,H 28) 110.15 -0.000013 -0.05 110.11 82. A(C 4,C 5,C 6) 112.44 -0.000023 0.08 112.52 83. A(C 4,C 5,H 28) 108.54 0.000025 0.07 108.61 84. A(C 4,C 5,H 29) 109.63 0.000012 -0.10 109.53 85. A(C 6,C 5,H 29) 109.00 -0.000003 -0.00 109.00 86. A(H 28,C 5,H 29) 106.93 0.000005 -0.01 106.92 87. A(C 5,C 6,C 18) 109.29 -0.000025 0.12 109.41 88. A(C 7,C 6,C 18) 112.00 0.000019 -0.07 111.93 89. A(C 8,C 6,C 18) 110.70 0.000024 -0.23 110.47 90. A(C 7,C 6,C 8) 101.40 -0.000034 0.21 101.60 91. A(C 5,C 6,C 8) 113.41 0.000023 -0.09 113.31 92. A(C 5,C 6,C 7) 109.90 -0.000005 0.07 109.97 93. A(H 30,C 7,H 32) 107.90 -0.000010 0.03 107.93 94. A(C 6,C 7,H 32) 109.17 -0.000001 -0.03 109.14 95. A(H 30,C 7,H 31) 108.39 -0.000009 0.02 108.41 96. A(C 6,C 7,H 31) 112.92 0.000019 -0.04 112.87 97. A(C 6,C 7,H 30) 110.59 -0.000006 0.00 110.59 98. A(H 31,C 7,H 32) 107.72 0.000006 0.03 107.75 99. A(C 6,C 8,C 15) 120.93 0.000008 -0.19 120.74 100. A(C 15,C 8,H 45) 47.15 -0.000018 -0.51 46.64 101. A(C 9,C 8,H 45) 104.42 -0.000029 0.85 105.26 102. A(C 6,C 8,H 45) 114.40 0.000013 -0.68 113.72 103. A(C 6,C 8,C 9) 118.80 -0.000009 0.08 118.88 104. A(C 9,C 8,C 15) 120.22 -0.000002 0.09 120.31 105. A(C 8,C 9,C 10) 114.89 0.000023 0.21 115.10 106. A(C 10,C 9,H 34) 112.00 -0.000008 0.08 112.08 107. A(H 33,C 9,H 34) 104.90 0.000009 -0.12 104.78 108. A(C 8,C 9,H 34) 108.87 -0.000025 0.16 109.02 109. A(C 10,C 9,H 33) 111.06 0.000003 -0.01 111.05 110. A(C 8,C 9,H 33) 104.40 -0.000003 -0.37 104.02 111. A(C 9,C 10,C 11) 109.47 -0.000011 0.11 109.58 112. A(C 11,C 10,H 36) 111.35 0.000009 -0.02 111.33 113. A(H 35,C 10,H 36) 106.27 -0.000007 -0.01 106.26 114. A(C 9,C 10,H 36) 109.31 0.000009 -0.04 109.28 115. A(C 11,C 10,H 35) 110.78 0.000009 -0.01 110.77 116. A(C 9,C 10,H 35) 109.60 -0.000009 -0.04 109.56 117. A(C 10,C 11,C 12) 112.72 -0.000019 -0.02 112.71 118. A(H 37,C 11,H 38) 106.53 0.000009 0.01 106.54 119. A(C 12,C 11,H 38) 108.39 -0.000008 0.00 108.39 120. A(C 10,C 11,H 38) 111.22 -0.000004 -0.08 111.14 121. A(C 12,C 11,H 37) 109.09 -0.000007 0.00 109.09 122. A(C 10,C 11,H 37) 108.69 0.000030 0.09 108.78 123. A(C 11,C 12,C 14) 110.42 -0.000002 -0.10 110.32 124. A(C 11,C 12,C 13) 107.36 -0.000050 0.08 107.44 125. A(C 14,C 12,C 15) 109.41 -0.000002 -0.02 109.39 126. A(C 13,C 12,C 15) 109.50 0.000062 0.27 109.77 127. A(C 11,C 12,C 15) 111.09 -0.000009 -0.09 111.00 128. A(C 13,C 12,C 14) 109.01 0.000001 -0.13 108.88 129. A(H 39,C 13,H 41) 107.25 -0.000005 0.06 107.30 130. A(H 40,C 13,H 41) 107.62 -0.000020 0.01 107.63 131. A(C 12,C 13,H 41) 108.24 0.000010 0.01 108.25 132. A(H 39,C 13,H 40) 109.00 0.000001 0.01 109.01 133. A(C 12,C 13,H 40) 111.82 -0.000040 0.03 111.85 134. A(C 12,C 13,H 39) 112.69 0.000053 -0.11 112.57 135. A(H 43,C 14,H 44) 107.72 0.000004 -0.03 107.70 136. A(H 42,C 14,H 44) 107.38 0.000008 -0.03 107.36 137. A(C 12,C 14,H 44) 109.48 0.000018 0.01 109.49 138. A(H 42,C 14,H 43) 108.26 0.000029 -0.05 108.21 139. A(C 12,C 14,H 43) 112.02 -0.000047 0.07 112.09 140. A(C 12,C 14,H 42) 111.78 -0.000009 0.03 111.81 141. A(C 16,C 15,H 45) 105.72 -0.000029 0.30 106.02 142. A(C 12,C 15,C 16) 115.66 0.000012 -0.13 115.53 143. A(C 12,C 15,H 45) 106.60 0.000039 -0.42 106.18 144. A(C 8,C 15,H 45) 71.44 -0.000042 0.94 72.38 0.26 145. A(C 8,C 15,C 16) 120.96 0.000001 -0.07 120.90 146. A(C 8,C 15,C 12) 121.55 -0.000005 -0.01 121.54 147. A(H 46,C 16,H 47) 105.48 0.000024 -0.02 105.46 148. A(C 15,C 16,C 17) 116.22 -0.000021 0.36 116.58 149. A(C 17,C 16,H 47) 109.67 -0.000051 -0.30 109.37 150. A(C 15,C 16,H 47) 107.62 0.000049 -0.28 107.34 151. A(C 17,C 16,H 46) 110.34 -0.000027 0.30 110.64 152. A(C 15,C 16,H 46) 106.93 0.000034 -0.09 106.84 153. A(C 16,C 17,C 18) 112.28 -0.000038 0.56 112.84 154. A(C 18,C 17,H 49) 109.78 0.000026 -0.13 109.65 155. A(C 16,C 17,H 49) 109.30 -0.000031 0.13 109.43 156. A(C 18,C 17,H 48) 108.93 0.000024 -0.34 108.59 157. A(H 48,C 17,H 49) 105.92 -0.000021 -0.05 105.86 158. A(C 16,C 17,H 48) 110.43 0.000042 -0.20 110.23 159. A(C 6,C 18,C 17) 110.80 -0.000004 0.02 110.82 160. A(C 19,C 18,H 50) 107.74 0.000030 0.07 107.82 161. A(C 17,C 18,H 50) 108.41 -0.000015 0.24 108.66 162. A(C 6,C 18,H 50) 106.18 -0.000026 0.03 106.21 163. A(C 17,C 18,C 19) 111.38 -0.000017 -0.34 111.04 164. A(C 6,C 18,C 19) 112.07 0.000031 0.01 112.07 165. A(H 51,C 19,H 52) 105.84 -0.000006 0.02 105.85 166. A(C 18,C 19,H 52) 108.21 -0.000015 -0.01 108.20 167. A(C 2,C 19,H 52) 109.46 -0.000006 0.07 109.52 168. A(C 18,C 19,H 51) 109.44 0.000015 -0.08 109.36 169. A(C 2,C 19,H 51) 108.99 0.000009 -0.08 108.90 170. A(C 2,C 19,C 18) 114.55 0.000002 0.09 114.64 171. A(C 8,H 45,C 15) 61.42 0.000060 -0.44 60.98 172. D(H 22,C 1,C 0,H 20) -179.64 -0.000054 0.11 -179.53 173. D(C 2,C 1,C 0,H 21) 178.38 -0.000034 0.20 178.58 174. D(H 22,C 1,C 0,H 21) 0.19 -0.000023 0.01 0.21 175. D(C 2,C 1,C 0,H 20) -1.46 -0.000065 0.30 -1.16 176. D(C 3,C 2,C 1,C 0) -108.99 0.000517 -2.25 -111.24 177. D(C 4,C 2,C 1,H 22) -168.99 0.000479 -1.97 -170.96 178. D(C 19,C 2,C 1,C 0) 131.77 0.000464 -2.25 129.51 179. D(C 4,C 2,C 1,C 0) 12.76 0.000487 -2.15 10.60 180. D(C 3,C 2,C 1,H 22) 69.27 0.000508 -2.07 67.20 181. D(H 24,C 3,C 2,C 19) -58.96 -0.000022 -0.00 -58.96 182. D(H 24,C 3,C 2,C 4) 61.47 -0.000034 -0.09 61.38 183. D(H 23,C 3,C 2,C 4) -178.11 -0.000046 -0.10 -178.22 184. D(H 23,C 3,C 2,C 1) -55.84 0.000071 -0.03 -55.87 185. D(H 24,C 3,C 2,C 1) -176.25 0.000083 -0.02 -176.27 186. D(H 23,C 3,C 2,C 19) 61.46 -0.000034 -0.02 61.44 187. D(H 26,C 4,C 2,C 19) 175.13 -0.000020 0.39 175.52 188. D(C 5,C 4,C 2,C 1) 172.10 -0.000047 0.32 172.42 189. D(H 26,C 4,C 2,C 3) 53.36 -0.000124 0.42 53.79 190. D(H 26,C 4,C 2,C 1) -66.30 -0.000066 0.36 -65.94 191. D(C 5,C 4,C 2,C 19) 53.53 -0.000001 0.36 53.89 192. D(C 5,C 4,C 2,C 3) -68.23 -0.000105 0.39 -67.84 193. D(H 28,C 5,C 4,H 27) -57.03 0.000019 -0.27 -57.30 194. D(H 28,C 5,C 4,H 26) 58.57 -0.000007 -0.20 58.37 195. D(C 6,C 5,C 4,H 27) 65.08 0.000004 -0.22 64.86 196. D(H 28,C 5,C 4,C 2) -179.09 -0.000012 -0.20 -179.30 197. D(C 6,C 5,C 4,H 26) -179.31 -0.000022 -0.16 -179.47 198. D(C 6,C 5,C 4,C 2) -56.98 -0.000027 -0.16 -57.14 199. D(C 8,C 6,C 5,C 4) 178.40 0.000015 -0.53 177.88 200. D(C 7,C 6,C 5,H 29) 169.31 -0.000014 -0.21 169.11 201. D(C 7,C 6,C 5,C 4) -68.91 -0.000017 -0.28 -69.19 202. D(C 7,C 6,C 5,H 28) 52.28 -0.000010 -0.17 52.12 203. D(C 8,C 6,C 5,H 29) 56.63 0.000017 -0.45 56.17 204. D(C 8,C 6,C 5,H 28) -60.40 0.000021 -0.41 -60.81 205. D(H 31,C 7,C 6,C 8) -46.14 0.000045 -0.52 -46.67 206. D(H 31,C 7,C 6,C 5) -166.40 0.000039 -0.56 -166.96 207. D(H 30,C 7,C 6,C 18) -166.44 0.000060 -0.71 -167.15 208. D(H 30,C 7,C 6,C 8) 75.50 0.000043 -0.53 74.98 209. D(H 31,C 7,C 6,C 18) 71.92 0.000062 -0.71 71.21 210. D(H 30,C 7,C 6,C 5) -44.75 0.000037 -0.56 -45.31 211. D(C 15,C 8,C 6,C 7) 92.20 0.000085 -1.09 91.12 212. D(C 15,C 8,C 6,C 5) -150.05 0.000068 -0.93 -150.97 213. D(C 9,C 8,C 6,C 18) 150.57 0.000018 -1.25 149.32 214. D(C 9,C 8,C 6,C 7) -90.44 0.000032 -1.33 -91.76 215. D(C 9,C 8,C 6,C 5) 27.31 0.000016 -1.16 26.15 216. D(C 15,C 8,C 6,C 18) -26.79 0.000070 -1.01 -27.81 217. D(H 33,C 9,C 8,H 45) -163.40 -0.000007 -0.01 -163.42 218. D(H 33,C 9,C 8,C 15) -114.93 -0.000044 -0.15 -115.08 219. D(H 33,C 9,C 8,C 6) 67.69 0.000008 0.09 67.78 220. D(C 10,C 9,C 8,H 45) -41.53 0.000008 -0.16 -41.69 221. D(C 10,C 9,C 8,C 15) 6.95 -0.000029 -0.30 6.65 222. D(C 10,C 9,C 8,C 6) -170.43 0.000023 -0.06 -170.49 223. D(H 35,C 10,C 9,H 33) -166.20 -0.000012 0.41 -165.79 224. D(H 35,C 10,C 9,C 8) 75.61 -0.000026 0.75 76.36 225. D(C 11,C 10,C 9,H 34) -170.97 -0.000002 0.27 -170.70 226. D(C 11,C 10,C 9,H 33) 72.11 -0.000010 0.38 72.48 227. D(C 11,C 10,C 9,C 8) -46.08 -0.000024 0.72 -45.36 228. D(H 35,C 10,C 9,H 34) -49.28 -0.000003 0.30 -48.98 229. D(H 37,C 11,C 10,H 35) -177.90 0.000011 -0.16 -178.07 230. D(H 37,C 11,C 10,C 9) -56.93 -0.000002 -0.15 -57.07 231. D(H 37,C 11,C 10,H 36) 64.06 0.000008 -0.13 63.93 232. D(C 12,C 11,C 10,H 36) -174.88 0.000007 -0.08 -174.97 233. D(C 12,C 11,C 10,H 35) -56.85 0.000010 -0.11 -56.96 234. D(C 12,C 11,C 10,C 9) 64.13 -0.000002 -0.10 64.03 235. D(C 14,C 12,C 11,H 38) -42.44 0.000052 -0.95 -43.39 236. D(C 14,C 12,C 11,H 37) -158.06 0.000050 -0.96 -159.01 237. D(C 14,C 12,C 11,C 10) 81.11 0.000029 -1.06 80.05 238. D(C 13,C 12,C 11,H 38) 76.28 0.000023 -1.11 75.17 239. D(C 13,C 12,C 11,H 37) -39.33 0.000020 -1.12 -40.45 240. D(C 13,C 12,C 11,C 10) -160.17 -0.000001 -1.22 -161.39 241. D(H 40,C 13,C 12,C 15) -49.39 0.000055 -0.95 -50.34 242. D(H 40,C 13,C 12,C 14) -169.05 0.000020 -1.01 -170.06 243. D(H 40,C 13,C 12,C 11) 71.32 0.000050 -0.86 70.46 244. D(H 39,C 13,C 12,C 15) 73.81 0.000065 -1.00 72.81 245. D(H 39,C 13,C 12,C 14) -45.86 0.000030 -1.05 -46.91 246. D(H 39,C 13,C 12,C 11) -165.49 0.000061 -0.91 -166.40 247. D(H 43,C 14,C 12,C 15) 66.56 -0.000028 -0.02 66.54 248. D(H 43,C 14,C 12,C 13) -173.72 0.000046 0.21 -173.51 249. D(H 43,C 14,C 12,C 11) -56.01 -0.000015 0.17 -55.84 250. D(H 42,C 14,C 12,C 15) -55.15 -0.000025 -0.02 -55.17 251. D(H 42,C 14,C 12,C 13) 64.57 0.000049 0.21 64.78 252. D(H 42,C 14,C 12,C 11) -177.72 -0.000012 0.17 -177.55 253. D(C 16,C 15,C 12,C 14) 73.34 -0.000099 2.46 75.80 254. D(C 16,C 15,C 12,C 13) -46.08 -0.000136 2.47 -43.61 255. D(C 8,C 15,C 12,C 14) -121.91 -0.000068 1.57 -120.34 256. D(C 8,C 15,C 12,C 13) 118.67 -0.000105 1.59 120.26 257. D(C 8,C 15,C 12,C 11) 0.26 -0.000077 1.38 1.63 258. D(C 16,C 15,C 8,H 45) -97.57 0.000059 -0.91 -98.48 259. D(C 16,C 15,C 8,C 9) -179.10 0.000115 -1.75 -180.85 260. D(C 16,C 15,C 8,C 6) -1.78 0.000062 -1.99 -3.77 261. D(C 16,C 15,C 12,C 11) -164.50 -0.000108 2.26 -162.23 262. D(C 12,C 15,C 8,H 45) 98.48 0.000024 0.03 98.51 263. D(C 12,C 15,C 8,C 9) 16.95 0.000081 -0.81 16.14 0.27 264. D(C 12,C 15,C 8,C 6) -165.73 0.000027 -1.05 -166.78 265. D(H 46,C 16,C 15,H 45) 47.41 -0.000181 4.23 51.64 266. D(H 46,C 16,C 15,C 12) -70.26 -0.000217 4.62 -65.64 267. D(H 46,C 16,C 15,C 8) 124.89 -0.000247 5.49 130.39 268. D(C 17,C 16,C 15,H 45) -76.30 -0.000158 3.66 -72.64 269. D(C 17,C 16,C 15,C 12) 166.03 -0.000193 4.05 170.08 270. D(C 17,C 16,C 15,C 8) 1.18 -0.000223 4.93 6.10 271. D(H 48,C 17,C 16,H 47) 29.38 0.000207 -4.76 24.62 272. D(H 48,C 17,C 16,H 46) 145.15 0.000190 -4.79 140.36 273. D(H 48,C 17,C 16,C 15) -92.92 0.000197 -4.40 -97.33 274. D(C 18,C 17,C 16,H 47) 151.16 0.000241 -4.94 146.22 275. D(C 18,C 17,C 16,H 46) -93.07 0.000224 -4.97 -98.04 276. D(C 18,C 17,C 16,C 15) 28.86 0.000231 -4.59 24.27 277. D(C 19,C 18,C 17,H 49) 54.64 -0.000082 1.58 56.22 278. D(C 19,C 18,C 17,H 48) -60.91 -0.000085 1.91 -59.00 279. D(C 19,C 18,C 17,C 16) 176.45 -0.000129 2.03 178.47 280. D(C 6,C 18,C 17,H 49) -179.88 -0.000058 1.35 -178.53 281. D(C 6,C 18,C 17,H 48) 64.56 -0.000060 1.68 66.24 282. D(C 6,C 18,C 17,C 16) -58.08 -0.000105 1.79 -56.28 283. D(C 19,C 18,C 6,C 8) -178.35 -0.000046 0.71 -177.64 284. D(C 19,C 18,C 6,C 7) 69.28 -0.000030 0.63 69.92 285. D(C 19,C 18,C 6,C 5) -52.75 -0.000019 0.51 -52.24 286. D(C 17,C 18,C 6,C 8) 56.56 -0.000043 1.14 57.70 287. D(C 17,C 18,C 6,C 7) -55.81 -0.000027 1.06 -54.74 288. D(C 17,C 18,C 6,C 5) -177.84 -0.000016 0.94 -176.89 289. D(C 2,C 19,C 18,H 50) -62.16 0.000015 -0.32 -62.48 290. D(C 2,C 19,C 18,C 17) 179.06 0.000024 -0.46 178.59 291. D(C 2,C 19,C 18,C 6) 54.29 0.000019 -0.23 54.06 292. D(H 51,C 19,C 2,C 4) 70.20 0.000066 -0.35 69.86 293. D(H 51,C 19,C 2,C 3) -167.93 0.000052 -0.34 -168.27 294. D(H 51,C 19,C 2,C 1) -50.88 -0.000062 -0.33 -51.21 295. D(C 18,C 19,C 2,C 4) -52.76 0.000038 -0.24 -53.00 296. D(C 18,C 19,C 2,C 3) 69.11 0.000024 -0.23 68.87 297. D(H 51,C 19,C 18,C 6) -68.43 -0.000006 -0.12 -68.55 298. D(C 18,C 19,C 2,C 1) -173.84 -0.000090 -0.22 -174.06 299. D(H 51,C 19,C 18,H 50) 175.12 -0.000010 -0.21 174.91 300. D(H 51,C 19,C 18,C 17) 56.34 -0.000001 -0.35 55.98 301. D(C 8,H 45,C 15,C 16) 117.99 0.000002 -0.02 117.97 302. D(C 8,H 45,C 15,C 12) -118.41 0.000021 -0.24 -118.65 303. D(C 15,H 45,C 8,C 9) 118.06 0.000028 -0.54 117.52 304. D(C 15,H 45,C 8,C 6) -110.43 0.000002 -0.23 -110.65 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 7.010 %) Internal coordinates : 0.000 s ( 0.144 %) B/P matrices and projection : 0.012 s (37.277 %) Hessian update/contruction : 0.002 s ( 5.227 %) Making the step : 0.012 s (38.083 %) Converting the step to Cartesian: 0.001 s ( 2.911 %) Storing new data : 0.000 s ( 0.134 %) Checking convergence : 0.000 s ( 0.141 %) Final printing : 0.003 s ( 9.054 %) Total time : 0.032 s Time for energy+gradient : 73.922 s Time for complete geometry iter : 74.171 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 43 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.440728 -0.111009 -1.641698 C 4.557328 -0.981503 -1.157026 C 3.318757 -0.670033 -0.344595 C 3.562073 -1.195018 1.081198 C 3.011229 0.832571 -0.330488 C 1.670898 1.167948 0.322822 C 0.487622 0.445009 -0.352253 C 0.253050 1.026089 -1.779363 C -0.835752 0.722392 0.308934 C -1.013620 1.998633 1.059174 C -2.291311 2.092707 1.877380 C -3.464230 1.606756 1.046612 C -3.352216 0.118492 0.674880 C -4.296175 -0.132211 -0.512515 C -3.793347 -0.761226 1.855183 C -1.889445 -0.248784 0.273233 C -1.727075 -1.553638 -0.508507 C -0.346287 -1.818437 -1.114822 C 0.767451 -1.081550 -0.386605 C 2.131300 -1.402335 -0.999906 H 5.340446 0.968159 -1.506565 H 6.313998 -0.455219 -2.197714 H 4.726630 -2.052369 -1.324835 H 3.812905 -2.265711 1.058856 H 2.686992 -1.073525 1.736995 H 4.407198 -0.663087 1.540308 H 3.807395 1.372083 0.204422 H 3.023227 1.211839 -1.365363 H 1.522458 2.256780 0.280641 H 1.700716 0.889123 1.389585 H 0.284809 2.124111 -1.759485 H -0.706539 0.714416 -2.215081 H 1.052388 0.676942 -2.446003 H -0.986224 2.778896 0.272249 H -0.118511 2.183624 1.668499 H -2.186796 1.491294 2.795510 H -2.436471 3.130046 2.204410 H -3.517293 2.206711 0.121852 H -4.415508 1.761648 1.575091 H -4.466438 -1.200792 -0.697068 H -3.925342 0.336694 -1.436819 H -5.270927 0.318475 -0.278439 H -3.681786 -1.831476 1.630834 H -3.224296 -0.540657 2.771138 H -4.855664 -0.580405 2.070273 H -1.293210 -0.400869 1.294075 H -2.016670 -2.370136 0.169353 H -2.480273 -1.554101 -1.304708 H -0.331575 -1.519375 -2.173167 H -0.143214 -2.897799 -1.105143 H 0.783116 -1.416580 0.667974 H 2.113676 -1.162378 -2.076646 H 2.289805 -2.491216 -0.936668 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.281486 -0.209777 -3.102360 1 C 6.0000 0 12.011 8.612101 -1.854772 -2.186463 2 C 6.0000 0 12.011 6.271541 -1.266179 -0.651190 3 C 6.0000 0 12.011 6.731343 -2.258257 2.043168 4 C 6.0000 0 12.011 5.690398 1.573332 -0.624531 5 C 6.0000 0 12.011 3.157540 2.207101 0.610045 6 C 6.0000 0 12.011 0.921472 0.840946 -0.665661 7 C 6.0000 0 12.011 0.478195 1.939028 -3.362508 8 C 6.0000 0 12.011 -1.579343 1.365123 0.583802 9 C 6.0000 0 12.011 -1.915464 3.776869 2.001549 10 C 6.0000 0 12.011 -4.329951 3.954642 3.547734 11 C 6.0000 0 12.011 -6.546446 3.036328 1.977811 12 C 6.0000 0 12.011 -6.334771 0.223918 1.275338 13 C 6.0000 0 12.011 -8.118594 -0.249842 -0.968513 14 C 6.0000 0 12.011 -7.168387 -1.438509 3.505788 15 C 6.0000 0 12.011 -3.570534 -0.470133 0.516335 16 C 6.0000 0 12.011 -3.263698 -2.935950 -0.960940 17 C 6.0000 0 12.011 -0.654388 -3.436348 -2.106709 18 C 6.0000 0 12.011 1.450272 -2.043834 -0.730578 19 C 6.0000 0 12.011 4.027573 -2.650028 -1.889549 20 H 1.0000 0 1.008 10.091981 1.829555 -2.846995 21 H 1.0000 0 1.008 11.931726 -0.860239 -4.153078 22 H 1.0000 0 1.008 8.932036 -3.878415 -2.503576 23 H 1.0000 0 1.008 7.205347 -4.281574 2.000948 24 H 1.0000 0 1.008 5.077679 -2.028669 3.282444 25 H 1.0000 0 1.008 8.328397 -1.253054 2.910760 26 H 1.0000 0 1.008 7.194933 2.592862 0.386302 27 H 1.0000 0 1.008 5.713071 2.290044 -2.580163 28 H 1.0000 0 1.008 2.877028 4.264696 0.530334 29 H 1.0000 0 1.008 3.213887 1.680199 2.625935 30 H 1.0000 0 1.008 0.538211 4.013988 -3.324944 31 H 1.0000 0 1.008 -1.335165 1.350050 -4.185896 32 H 1.0000 0 1.008 1.988725 1.279235 -4.622276 33 H 1.0000 0 1.008 -1.863693 5.251353 0.514476 34 H 1.0000 0 1.008 -0.223953 4.126452 3.153007 35 H 1.0000 0 1.008 -4.132445 2.818137 5.282748 36 H 1.0000 0 1.008 -4.604262 5.914931 4.165731 37 H 1.0000 0 1.008 -6.646720 4.170080 0.230267 38 H 1.0000 0 1.008 -8.344101 3.329033 2.976491 39 H 1.0000 0 1.008 -8.440345 -2.269169 -1.317267 40 H 1.0000 0 1.008 -7.417821 0.636259 -2.715194 41 H 1.0000 0 1.008 -9.960609 0.601831 -0.526173 42 H 1.0000 0 1.008 -6.957567 -3.460987 3.081829 43 H 1.0000 0 1.008 -6.093036 -1.021693 5.236693 44 H 1.0000 0 1.008 -9.175875 -1.096806 3.912249 45 H 1.0000 0 1.008 -2.443812 -0.757533 2.445448 46 H 1.0000 0 1.008 -3.810955 -4.478908 0.320031 47 H 1.0000 0 1.008 -4.687037 -2.936826 -2.465541 48 H 1.0000 0 1.008 -0.626585 -2.871203 -4.106691 49 H 1.0000 0 1.008 -0.270635 -5.476046 -2.088417 50 H 1.0000 0 1.008 1.479875 -2.676947 1.262288 51 H 1.0000 0 1.008 3.994268 -2.196575 -3.924293 52 H 1.0000 0 1.008 4.327105 -4.707716 -1.770046 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331563989869 0.00000000 0.00000000 C 2 1 0 1.513643241777 127.13602516 0.00000000 C 3 2 1 1.538732808512 107.32223396 248.76434580 C 3 2 1 1.533816288912 111.75178844 10.60407746 C 5 3 2 1.528325287314 113.24989986 172.42574861 C 6 5 3 1.542241082641 112.51290449 302.86184708 C 7 6 5 1.558627716097 109.96812401 290.80230051 C 7 6 5 1.505133933996 113.32322308 177.86275631 C 9 7 6 1.491069354017 118.92421806 26.15714174 C 10 9 7 1.520133664262 115.09078413 189.51293011 C 11 10 9 1.517254726064 109.58626167 314.64476944 C 12 11 10 1.538070585917 112.70254476 64.03275503 C 13 12 11 1.537470681305 107.44102417 198.61799566 C 13 12 11 1.536754915327 110.32720258 80.05775956 C 9 7 6 1.433431607848 120.69806483 209.03632616 C 16 9 7 1.529746927033 120.83840445 356.23941406 C 17 16 9 1.531114086680 116.46208154 6.10347147 C 18 17 16 1.521090068565 112.76450538 24.26143296 C 19 18 17 1.529420205418 111.05991116 178.49264777 H 1 2 3 1.092209106589 122.68259150 358.84102786 H 1 2 3 1.090978493101 120.68304316 178.57989080 H 2 1 3 1.097076612616 118.68944967 181.62727669 H 4 3 2 1.099909032060 110.44799370 304.12698740 H 4 3 2 1.100271517780 112.88274829 183.72845537 H 4 3 2 1.099076167484 110.09209808 62.95238346 H 5 3 2 1.100491371660 109.85784616 294.05675622 H 5 3 2 1.102250384980 109.04225933 50.11975052 H 6 5 3 1.099713300004 108.61758803 180.70067421 H 6 5 3 1.103003247552 109.52651291 64.25734727 H 8 7 6 1.098660732821 110.59019280 314.68219508 H 8 7 6 1.098999988041 112.87313661 193.03550641 H 8 7 6 1.097840928815 109.13807074 73.26270609 H 10 9 7 1.108517813288 104.02433588 67.78464857 H 10 9 7 1.098507262299 109.02803937 316.42205898 H 11 10 9 1.102534933627 109.55960071 76.36533117 H 11 10 9 1.097312059098 109.27505512 192.41000410 H 12 11 10 1.103605006079 108.77588943 302.92683039 H 12 11 10 1.099186622771 111.13961326 185.93908033 H 14 13 12 1.097686855467 112.57040082 193.59859520 H 14 13 12 1.100784358061 111.85086375 70.45336663 H 14 13 12 1.099114136668 108.24983762 312.03652129 H 15 13 12 1.099187492823 111.80717953 182.45930278 H 15 13 12 1.100656626689 112.08828198 304.16959787 H 15 13 12 1.098852356573 109.49035694 63.61521965 H 16 9 7 1.191950600864 72.38696725 94.71554403 H 17 16 9 1.100013978640 106.87514269 130.37616778 H 17 16 9 1.096012564277 107.37677517 243.12288183 H 18 17 16 1.099885563805 110.24765222 262.68086083 H 18 17 16 1.098341269512 109.46344993 146.62700493 H 19 18 17 1.106629011478 108.65864517 60.05898003 H 20 19 18 1.103294380619 109.35916450 55.97333809 H 20 19 18 1.102173241625 108.20681972 301.11623057 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.516291270644 0.00000000 0.00000000 C 2 1 0 2.860371191419 127.13602516 0.00000000 C 3 2 1 2.907783601368 107.32223396 248.76434580 C 3 2 1 2.898492725791 111.75178844 10.60407746 C 5 3 2 2.888116236570 113.24989986 172.42574861 C 6 5 3 2.914413278674 112.51290449 302.86184708 C 7 6 5 2.945379528162 109.96812401 290.80230051 C 7 6 5 2.844290930124 113.32322308 177.86275631 C 9 7 6 2.817712725775 118.92421806 26.15714174 C 10 9 7 2.872636312409 115.09078413 189.51293011 C 11 10 9 2.867195907660 109.58626167 314.64476944 C 12 11 10 2.906532182023 112.70254476 64.03275503 C 13 12 11 2.905398526599 107.44102417 198.61799566 C 13 12 11 2.904045924925 110.32720258 80.05775956 C 9 7 6 2.708793170538 120.69806483 209.03632616 C 16 9 7 2.890802746301 120.83840445 356.23941406 C 17 16 9 2.893386303614 116.46208154 6.10347147 C 18 17 16 2.874443654616 112.76450538 24.26143296 C 19 18 17 2.890185331926 111.05991116 178.49264777 H 1 2 3 2.063976092428 122.68259150 358.84102786 H 1 2 3 2.061650569959 120.68304316 178.57989080 H 2 1 3 2.073174345773 118.68944967 181.62727669 H 4 3 2 2.078526842820 110.44799370 304.12698740 H 4 3 2 2.079211841558 112.88274829 183.72845537 H 4 3 2 2.076952956865 110.09209808 62.95238346 H 5 3 2 2.079627305180 109.85784616 294.05675622 H 5 3 2 2.082951358622 109.04225933 50.11975052 H 6 5 3 2.078156962839 108.61758803 180.70067421 H 6 5 3 2.084374062698 109.52651291 64.25734727 H 8 7 6 2.076167899126 110.59019280 314.68219508 H 8 7 6 2.076808998580 112.87313661 193.03550641 H 8 7 6 2.074618694071 109.13807074 73.26270609 H 10 9 7 2.094795081687 104.02433588 67.78464857 H 10 9 7 2.075877881870 109.02803937 316.42205898 H 11 10 9 2.083489077636 109.55960071 76.36533117 H 11 10 9 2.073619275144 109.27505512 192.41000410 H 12 11 10 2.085511221515 108.77588943 302.92683039 H 12 11 10 2.077161687106 111.13961326 185.93908033 H 14 13 12 2.074327537637 112.57040082 193.59859520 H 14 13 12 2.080180969239 111.85086375 70.45336663 H 14 13 12 2.077024708223 108.24983762 312.03652129 H 15 13 12 2.077163331266 111.80717953 182.45930278 H 15 13 12 2.079939591927 112.08828198 304.16959787 H 15 13 12 2.076530015536 109.49035694 63.61521965 H 16 9 7 2.252460200795 72.38696725 94.71554403 H 17 16 9 2.078725163116 106.87514269 130.37616778 H 17 16 9 2.071163585821 107.37677517 243.12288183 H 18 17 16 2.078482494246 110.24765222 262.68086083 H 18 17 16 2.075564200961 109.46344993 146.62700493 H 19 18 17 2.091225763546 108.65864517 60.05898003 H 20 19 18 2.084924224463 109.35916450 55.97333809 H 20 19 18 2.082805578808 108.20681972 301.11623057 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19161 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43532 la=0 lb=0: 6659 shell pairs la=1 lb=0: 7313 shell pairs la=1 lb=1: 2048 shell pairs la=2 lb=0: 1947 shell pairs la=2 lb=1: 1051 shell pairs la=2 lb=2: 143 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1736.087376017124 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 4.053e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554483 Total number of batches ... 8687 Average number of points per batch ... 63 Average number of grid points per atom ... 10462 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57802 Total number of batches ... 482 Average number of points per batch ... 119 Average number of grid points per atom ... 1091 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124948 Total number of batches ... 1004 Average number of points per batch ... 124 Average number of grid points per atom ... 2358 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243083 Total number of batches ... 1922 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.6 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7705662823168495 0.00e+00 1.18e-04 5.23e-03 1.84e-02 0.700 7.3 2 -780.7715554674473424 -9.89e-04 1.06e-04 4.78e-03 1.49e-02 0.700 2.7 ***Turning on AO-DIIS*** 3 -780.7723736744387679 -8.18e-04 9.29e-05 4.35e-03 1.16e-02 0.700 2.6 4 -780.7730115267031579 -6.38e-04 2.42e-04 1.13e-02 8.57e-03 0.000 2.6 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7747849030051839 -1.77e-03 2.06e-05 6.62e-04 8.20e-04 2.9 *** Restarting incremental Fock matrix formation *** 6 -780.7747947529242083 -9.85e-06 1.31e-05 3.87e-04 2.20e-04 7.2 7 -780.7747974114768112 -2.66e-06 6.44e-06 1.77e-04 7.19e-05 3.9 8 -780.7747977591106974 -3.48e-07 1.55e-06 6.78e-05 1.04e-05 3.6 9 -780.7747977642065962 -5.10e-09 6.80e-07 2.79e-05 8.90e-06 2.8 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.763 sec) Old exchange energy : -62.123430637 Eh New exchange energy : -62.123476220 Eh Exchange energy change after final integration : -0.000045582 Eh Total energy after final integration : -780.774843347 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77484334657936 Eh -21245.96361 eV Components: Nuclear Repulsion : 1736.08737601712392 Eh 47241.33920 eV Electronic Energy : -2516.86217378133051 Eh -68487.30158 eV One Electron Energy: -4481.20424411831118 Eh -121939.76678 eV Two Electron Energy: 1964.34207033698067 Eh 53452.46520 eV Virial components: Potential Energy : -1551.96710167936226 Eh -42231.17183 eV Kinetic Energy : 771.19225833278301 Eh 20985.20822 eV Virial Ratio : 2.01242567584186 DFT components: N(Alpha) : 76.000015759358 electrons N(Beta) : 76.000015759358 electrons N(Total) : 152.000031518715 electrons E(XC) : -58.013373870285 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.0959e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.7885e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 6.7954e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 8.1986e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 8.8954e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.5778e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 44 sec Finished LeanSCF after 48.4 sec Maximum memory used throughout the entire LEANSCF-calculation: 106.4 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1666, 0.0042, -0.0478) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.774843346579 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.2 sec) XC gradient ... done ( 5.2 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000349753 -0.000032598 0.000438043 2 C : -0.000343677 0.000159143 -0.000269262 3 C : 0.000209975 -0.000175309 0.000235033 4 C : 0.000212274 0.000257008 0.000076429 5 C : -0.000172835 -0.000067375 -0.000200989 6 C : 0.000027120 0.000012862 0.000016332 7 C : -0.000029757 -0.000178321 -0.000092520 8 C : -0.000044931 -0.000015825 -0.000018186 9 C : -0.000162759 -0.000237294 0.000115907 10 C : -0.000029945 -0.000011137 0.000026025 11 C : 0.000054640 -0.000008994 0.000019492 12 C : -0.000041678 0.000001340 0.000018989 13 C : -0.000038929 -0.000067736 -0.000129273 14 C : -0.000091286 0.000249024 0.000012942 15 C : -0.000106878 -0.000099112 -0.000056484 16 C : 0.000401146 0.000509482 -0.000505542 17 C : -0.000146840 -0.000554779 0.000678979 18 C : -0.000331049 0.000257813 -0.000646601 19 C : -0.000004244 -0.000142316 0.000255364 20 C : -0.000018440 -0.000180193 0.000059673 21 H : -0.000003672 -0.000033981 -0.000062335 22 H : 0.000011303 -0.000005582 0.000021339 23 H : -0.000265568 0.000011770 -0.000291018 24 H : 0.000000738 -0.000007620 0.000010707 25 H : 0.000001086 -0.000010609 -0.000012063 26 H : -0.000000681 0.000008174 -0.000007819 27 H : -0.000052707 0.000001750 0.000063099 28 H : 0.000030483 0.000003071 -0.000019956 29 H : -0.000016635 -0.000017454 -0.000008189 30 H : -0.000006725 -0.000009310 0.000008302 31 H : 0.000067284 -0.000001521 -0.000016608 32 H : -0.000014865 0.000042912 0.000043965 33 H : 0.000009072 -0.000009477 0.000002747 34 H : 0.000007622 -0.000025497 -0.000017748 35 H : -0.000021793 -0.000001516 0.000005996 36 H : 0.000003509 -0.000045649 -0.000018283 37 H : -0.000006085 -0.000002040 0.000006485 38 H : -0.000049514 -0.000018223 -0.000019708 39 H : 0.000022850 -0.000019773 0.000040457 40 H : -0.000129405 0.000032757 0.000117728 41 H : 0.000069942 -0.000057343 -0.000026069 42 H : -0.000009021 0.000017560 -0.000004017 43 H : -0.000051333 0.000050133 0.000041296 44 H : 0.000000137 0.000021998 0.000003962 45 H : -0.000002981 0.000002638 0.000007757 46 H : -0.000098376 0.000165183 -0.000230300 47 H : 0.000413807 0.000117603 0.000282015 48 H : 0.000286983 -0.000343760 0.000006776 49 H : 0.000107780 0.000423682 0.000107616 50 H : 0.000004588 0.000023300 -0.000129745 51 H : -0.000019221 0.000026987 0.000061621 52 H : 0.000016532 -0.000020092 -0.000010064 53 H : 0.000003205 0.000004247 0.000007705 Difference to translation invariance: : 0.0000000000 0.0000000001 0.0000000001 Difference to rotation invariance: : -0.0005063409 -0.0000775071 0.0002517930 Norm of the Cartesian gradient ... 0.0020785616 RMS gradient ... 0.0001648407 MAX gradient ... 0.0006789791 ------- TIMINGS ------- Total SCF gradient time .... 23.181 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.151 sec ( 0.7%) RI-J Coulomb gradient .... 0.685 sec ( 3.0%) COSX gradient .... 17.167 sec ( 74.1%) XC gradient .... 5.176 sec ( 22.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.1 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.774843347 Eh Current gradient norm .... 0.002078562 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.506 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002267364 -0.000349939 0.002255981 0.002714367 0.003270005 Hessian has 2 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00226736 and components: 1. 0.00000110 2. 0.00020977 3. -0.00037806 4. -0.00032769 5. -0.00167203 6. -0.00284559 7. 0.02325316 8. -0.05029925 9. -0.03015932 10. -0.00128081 11. 0.00158672 12. 0.00113965 13. -0.00429750 14. -0.00562087 15. 0.03918521 16. 0.03188251 17. 0.02158876 18. 0.00581264 19. 0.00098015 20. 0.00526159 21. 0.00182959 22. -0.00105948 23. 0.00003884 24. -0.00004791 25. -0.00015835 26. -0.00014295 27. 0.00003938 28. 0.00007393 29. -0.00017825 30. 0.00052916 31. 0.00065011 32. -0.00121820 33. -0.00127479 34. 0.00050224 35. 0.00105431 36. 0.00523396 37. 0.00614322 38. 0.00026946 39. -0.00024057 40. 0.00073075 41. -0.00002664 42. -0.00013351 43. 0.00105476 44. 0.00056364 45. 0.00114622 46. 0.00053642 47. 0.00013747 48. -0.15549929 49. 0.48640069 50. -0.00284383 51. -0.00146015 52. 0.00036806 53. -0.00012769 54. -0.00272435 55. 0.00067198 56. -0.00010395 57. -0.00036690 58. -0.00017519 59. 0.00054075 60. 0.00023993 61. 0.00003927 62. -0.00025575 63. -0.00236146 64. 0.00198767 65. -0.00131280 66. 0.00117676 67. 0.00103312 68. -0.00053475 69. 0.00094016 70. 0.00002537 71. -0.00107076 72. -0.00075662 73. 0.00064236 74. 0.00021198 75. -0.00073528 76. 0.00016928 77. -0.00461768 78. 0.00177086 79. 0.00286400 80. 0.00091687 81. 0.00040951 82. 0.00165323 83. 0.00579666 84. -0.00346995 85. -0.00432688 86. -0.00013977 87. 0.01760137 88. -0.00820641 89. 0.00961448 90. -0.04448865 91. 0.02125166 92. 0.00004227 93. 0.01139887 94. -0.02279687 95. 0.00625031 96. 0.01033956 97. -0.00241867 98. -0.00239584 99. 0.00666389 100. -0.15611605 101. -0.04099514 102. 0.10438601 103. 0.01094419 104. -0.02095233 105. 0.00793389 106. 0.01799013 107. -0.02087092 108. -0.01008598 109. 0.00397551 110. -0.00309543 111. -0.00956937 112. 0.00493303 113. 0.00253345 114. 0.00033399 115. 0.00082891 116. 0.00133702 117. -0.00203255 118. -0.00182061 119. 0.00453174 120. 0.00240876 121. 0.00334087 122. -0.00637463 123. -0.00410919 124. -0.00037104 125. -0.01063482 126. 0.01649546 127. -0.00306133 128. 0.00233285 129. -0.00306118 130. -0.00027124 131. 0.00511470 132. -0.00233386 133. -0.00131298 134. 0.00177350 135. 0.00106838 136. 0.00038269 137. 0.00732421 138. -0.00166450 139. -0.00201484 140. -0.00487339 141. -0.00424340 142. -0.01361131 143. -0.04706594 144. 0.26777326 145. -0.01403697 146. -0.02862308 147. 0.00131357 148. -0.00033021 149. -0.01386633 150. 0.01943642 151. -0.00386800 152. -0.00186841 153. 0.01780499 154. -0.00701605 155. 0.00552143 156. -0.01037892 157. -0.00413728 158. -0.00313646 159. 0.00260798 160. 0.00677543 161. 0.00886610 162. -0.00215555 163. -0.01004481 164. -0.00490437 165. -0.00158623 166. -0.00346938 167. 0.00132486 168. -0.00152964 169. -0.00369169 170. 0.00823530 171. -0.11165722 172. 0.00007843 173. 0.00068284 174. -0.00032115 175. 0.00108242 176. -0.00506173 177. -0.00167004 178. -0.00662907 179. -0.00262677 180. -0.00410500 181. 0.00628429 182. 0.00531578 183. 0.00355213 184. 0.00390724 185. 0.00567088 186. 0.00452064 187. 0.01226130 188. 0.01215652 189. 0.01127463 190. 0.00931675 191. 0.01510107 192. 0.01411441 193. -0.00628608 194. -0.00405361 195. -0.00065390 196. -0.00541189 197. 0.00157856 198. 0.00022028 199. 0.02337621 200. -0.01288670 201. -0.01921403 202. -0.01040489 203. 0.02970354 204. 0.03218535 205. 0.02634544 206. 0.02562775 207. 0.02232091 208. 0.03992614 209. 0.00874021 210. 0.03920846 211. -0.00784783 212. -0.02463601 213. -0.06717795 214. -0.09675773 215. -0.11354591 216. 0.02173195 217. 0.05092402 218. -0.15089369 219. -0.06349705 220. 0.05843063 221. -0.14338708 222. -0.05599044 223. 0.00370770 224. -0.00063431 225. -0.00417284 226. 0.00792440 227. 0.00358239 228. -0.00838954 229. 0.02926592 230. 0.02519959 231. 0.02241557 232. 0.02090927 233. 0.02775962 234. 0.02369329 235. 0.05457842 236. 0.05249013 237. 0.05956367 238. 0.05486331 239. 0.05277503 240. 0.05984857 241. 0.00277680 242. 0.00446162 243. 0.00829020 244. 0.00002917 245. 0.00171399 246. 0.00554257 247. 0.00951985 248. 0.02464333 249. 0.02319027 250. 0.01663885 251. 0.03176232 252. 0.03030926 253. 0.03902012 254. 0.03263326 255. -0.20103138 256. -0.20741824 257. -0.21546867 258. -0.14935146 259. 0.00698506 260. -0.08236685 261. 0.02458283 262. 0.10330439 263. 0.25964091 264. 0.17028900 265. -0.19914055 266. -0.12966920 267. 0.11125957 268. -0.19241560 269. -0.12294426 270. 0.11798452 271. -0.07356914 272. -0.08229486 273. -0.08806807 274. -0.07677964 275. -0.08550536 276. -0.09127858 277. 0.03624014 278. 0.05101314 279. 0.05035305 280. 0.02426155 281. 0.03903454 282. 0.03837445 283. -0.01412735 284. 0.03935407 285. 0.03251929 286. 0.00077857 287. 0.05425999 288. 0.04742521 289. -0.01898223 290. -0.02822456 291. -0.02019321 292. -0.00978325 293. -0.00821015 294. -0.00653851 295. -0.01077854 296. -0.00920543 297. -0.02006047 298. -0.00753380 299. -0.01884949 300. -0.02809183 301. 0.02125229 302. -0.02237536 303. 0.04199951 304. 0.09911283 Lambda that maximizes along the TS mode: 0.00001742 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00006533 step = -0.05028461 In cycle 2: lambdaN = 0.00018420 step = -0.00024952 In cycle 3: lambdaN = 0.00049023 step = -0.00030603 In cycle 4: lambdaN = 0.00063820 step = -0.00014797 In cycle 5: lambdaN = 0.00065190 step = -0.00001370 In cycle 6: lambdaN = 0.00065198 step = -0.00000008 In cycle 7: lambdaN = 0.00065198 step = -0.00000000 UNABLE TO DETERMINE LAMBDA Bisect method failed iter: 9999 fct1 0.0503 fct2 99990.0503 fct3 0.0000 lambda1 -0.0503 lambda2 -99990.0503 Using lambda anyway Hessian diagonal increased by 0.0005 Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00171743 and components: 1. 0.00000110 2. 0.00020977 3. -0.00037806 4. -0.00032769 5. -0.00167203 6. -0.00284559 7. 0.02325316 8. -0.05029925 9. -0.03015932 10. -0.00128081 11. 0.00158672 12. 0.00113965 13. -0.00429750 14. -0.00562087 15. 0.03918521 16. 0.03188251 17. 0.02158876 18. 0.00581264 19. 0.00098015 20. 0.00526159 21. 0.00182959 22. -0.00105948 23. 0.00003884 24. -0.00004791 25. -0.00015835 26. -0.00014295 27. 0.00003938 28. 0.00007393 29. -0.00017825 30. 0.00052916 31. 0.00065011 32. -0.00121820 33. -0.00127479 34. 0.00050224 35. 0.00105431 36. 0.00523396 37. 0.00614322 38. 0.00026946 39. -0.00024057 40. 0.00073075 41. -0.00002664 42. -0.00013351 43. 0.00105476 44. 0.00056364 45. 0.00114622 46. 0.00053642 47. 0.00013747 48. -0.15549929 49. 0.48640069 50. -0.00284383 51. -0.00146015 52. 0.00036806 53. -0.00012769 54. -0.00272435 55. 0.00067198 56. -0.00010395 57. -0.00036690 58. -0.00017519 59. 0.00054075 60. 0.00023993 61. 0.00003927 62. -0.00025575 63. -0.00236146 64. 0.00198767 65. -0.00131280 66. 0.00117676 67. 0.00103312 68. -0.00053475 69. 0.00094016 70. 0.00002537 71. -0.00107076 72. -0.00075662 73. 0.00064236 74. 0.00021198 75. -0.00073528 76. 0.00016928 77. -0.00461768 78. 0.00177086 79. 0.00286400 80. 0.00091687 81. 0.00040951 82. 0.00165323 83. 0.00579666 84. -0.00346995 85. -0.00432688 86. -0.00013977 87. 0.01760137 88. -0.00820641 89. 0.00961448 90. -0.04448865 91. 0.02125166 92. 0.00004227 93. 0.01139887 94. -0.02279687 95. 0.00625031 96. 0.01033956 97. -0.00241867 98. -0.00239584 99. 0.00666389 100. -0.15611605 101. -0.04099514 102. 0.10438601 103. 0.01094419 104. -0.02095233 105. 0.00793389 106. 0.01799013 107. -0.02087092 108. -0.01008598 109. 0.00397551 110. -0.00309543 111. -0.00956937 112. 0.00493303 113. 0.00253345 114. 0.00033399 115. 0.00082891 116. 0.00133702 117. -0.00203255 118. -0.00182061 119. 0.00453174 120. 0.00240876 121. 0.00334087 122. -0.00637463 123. -0.00410919 124. -0.00037104 125. -0.01063482 126. 0.01649546 127. -0.00306133 128. 0.00233285 129. -0.00306118 130. -0.00027124 131. 0.00511470 132. -0.00233386 133. -0.00131298 134. 0.00177350 135. 0.00106838 136. 0.00038269 137. 0.00732421 138. -0.00166450 139. -0.00201484 140. -0.00487339 141. -0.00424340 142. -0.01361131 143. -0.04706594 144. 0.26777326 145. -0.01403697 146. -0.02862308 147. 0.00131357 148. -0.00033021 149. -0.01386633 150. 0.01943642 151. -0.00386800 152. -0.00186841 153. 0.01780499 154. -0.00701605 155. 0.00552143 156. -0.01037892 157. -0.00413728 158. -0.00313646 159. 0.00260798 160. 0.00677543 161. 0.00886610 162. -0.00215555 163. -0.01004481 164. -0.00490437 165. -0.00158623 166. -0.00346938 167. 0.00132486 168. -0.00152964 169. -0.00369169 170. 0.00823530 171. -0.11165722 172. 0.00007843 173. 0.00068284 174. -0.00032115 175. 0.00108242 176. -0.00506173 177. -0.00167004 178. -0.00662907 179. -0.00262677 180. -0.00410500 181. 0.00628429 182. 0.00531578 183. 0.00355213 184. 0.00390724 185. 0.00567088 186. 0.00452064 187. 0.01226130 188. 0.01215652 189. 0.01127463 190. 0.00931675 191. 0.01510107 192. 0.01411441 193. -0.00628608 194. -0.00405361 195. -0.00065390 196. -0.00541189 197. 0.00157856 198. 0.00022028 199. 0.02337621 200. -0.01288670 201. -0.01921403 202. -0.01040489 203. 0.02970354 204. 0.03218535 205. 0.02634544 206. 0.02562775 207. 0.02232091 208. 0.03992614 209. 0.00874021 210. 0.03920846 211. -0.00784783 212. -0.02463601 213. -0.06717795 214. -0.09675773 215. -0.11354591 216. 0.02173195 217. 0.05092402 218. -0.15089369 219. -0.06349705 220. 0.05843063 221. -0.14338708 222. -0.05599044 223. 0.00370770 224. -0.00063431 225. -0.00417284 226. 0.00792440 227. 0.00358239 228. -0.00838954 229. 0.02926592 230. 0.02519959 231. 0.02241557 232. 0.02090927 233. 0.02775962 234. 0.02369329 235. 0.05457842 236. 0.05249013 237. 0.05956367 238. 0.05486331 239. 0.05277503 240. 0.05984857 241. 0.00277680 242. 0.00446162 243. 0.00829020 244. 0.00002917 245. 0.00171399 246. 0.00554257 247. 0.00951985 248. 0.02464333 249. 0.02319027 250. 0.01663885 251. 0.03176232 252. 0.03030926 253. 0.03902012 254. 0.03263326 255. -0.20103138 256. -0.20741824 257. -0.21546867 258. -0.14935146 259. 0.00698506 260. -0.08236685 261. 0.02458283 262. 0.10330439 263. 0.25964091 264. 0.17028900 265. -0.19914055 266. -0.12966920 267. 0.11125957 268. -0.19241560 269. -0.12294426 270. 0.11798452 271. -0.07356914 272. -0.08229486 273. -0.08806807 274. -0.07677964 275. -0.08550536 276. -0.09127858 277. 0.03624014 278. 0.05101314 279. 0.05035305 280. 0.02426155 281. 0.03903454 282. 0.03837445 283. -0.01412735 284. 0.03935407 285. 0.03251929 286. 0.00077857 287. 0.05425999 288. 0.04742521 289. -0.01898223 290. -0.02822456 291. -0.02019321 292. -0.00978325 293. -0.00821015 294. -0.00653851 295. -0.01077854 296. -0.00920543 297. -0.02006047 298. -0.00753380 299. -0.01884949 300. -0.02809183 301. 0.02125229 302. -0.02237536 303. 0.04199951 304. 0.09911283 Lambda that maximizes along the TS mode: 0.00002287 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00019818 step = 0.00019818 In cycle 2: lambdaN = -0.00052819 step = 0.00033001 In cycle 3: lambdaN = -0.00083817 step = 0.00030997 In cycle 4: lambdaN = -0.00092226 step = 0.00008409 In cycle 5: lambdaN = -0.00092528 step = 0.00000302 In cycle 6: lambdaN = -0.00092528 step = 0.00000000 Lambda that minimizes along all other modes: -0.00092528 Calculated stepsize too large ( 0.8607 > 0.5062). Scaled with 0.5882. The final length of the internal step .... 0.5062 Converting the step to Cartesian space: Initial RMS(Int)= 0.0290354288 Transforming coordinates: Iter 0: RMS(Cart)= 0.0774304859 RMS(Int)= 0.3585304429 Iter 5: RMS(Cart)= 0.0000004517 RMS(Int)= 0.0000002930 done Storing new coordinates .... done The predicted energy change is .... -0.000561561 Previously predicted energy change .... -0.000398298 Actually observed energy change .... -0.000381380 Ratio of predicted to observed change .... 0.957523772 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0003813797 0.0000050000 NO RMS gradient 0.0000978596 0.0001000000 YES MAX gradient 0.0004744865 0.0003000000 NO RMS step 0.0290354288 0.0020000000 NO MAX step 0.1347160760 0.0040000000 NO ........................................................ Max(Bonds) 0.0089 Max(Angles) 1.73 Max(Dihed) 7.72 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3316 0.000045 0.0000 1.3316 2. B(C 2,C 1) 1.5136 -0.000138 0.0000 1.5137 3. B(C 3,C 2) 1.5387 0.000010 -0.0001 1.5386 4. B(C 4,C 2) 1.5338 -0.000041 -0.0002 1.5336 5. B(C 5,C 4) 1.5283 -0.000005 -0.0002 1.5281 6. B(C 6,C 5) 1.5422 0.000018 0.0002 1.5425 7. B(C 7,C 6) 1.5586 -0.000009 -0.0022 1.5564 8. B(C 8,C 6) 1.5051 -0.000019 0.0017 1.5069 9. B(C 9,C 8) 1.4911 -0.000047 -0.0005 1.4905 10. B(C 10,C 9) 1.5201 -0.000089 0.0002 1.5204 11. B(C 11,C 10) 1.5173 -0.000049 0.0002 1.5175 12. B(C 12,C 11) 1.5381 -0.000053 -0.0005 1.5375 13. B(C 13,C 12) 1.5375 -0.000020 -0.0007 1.5367 14. B(C 14,C 12) 1.5368 0.000057 0.0009 1.5376 15. B(C 15,C 8) 1.4334 -0.000096 -0.0014 1.4320 16. B(C 15,C 12) 1.5607 0.000474 -0.0005 1.5603 17. B(C 16,C 15) 1.5297 0.000175 -0.0029 1.5269 18. B(C 17,C 16) 1.5311 -0.000139 0.0031 1.5342 19. B(C 18,C 17) 1.5211 -0.000173 0.0005 1.5216 20. B(C 18,C 6) 1.5524 -0.000139 0.0010 1.5533 21. B(C 19,C 18) 1.5294 -0.000008 0.0003 1.5298 22. B(C 19,C 2) 1.5413 0.000002 -0.0002 1.5411 23. B(H 20,C 0) 1.0922 -0.000041 -0.0000 1.0922 24. B(H 21,C 0) 1.0910 -0.000000 0.0000 1.0910 25. B(H 22,C 1) 1.0971 -0.000008 -0.0000 1.0971 26. B(H 23,C 3) 1.0999 0.000010 -0.0000 1.0999 27. B(H 24,C 3) 1.1003 -0.000010 -0.0001 1.1002 28. B(H 25,C 3) 1.0991 -0.000002 0.0001 1.0991 29. B(H 26,C 4) 1.1005 -0.000006 0.0000 1.1005 30. B(H 27,C 4) 1.1023 0.000019 -0.0001 1.1022 31. B(H 28,C 5) 1.0997 -0.000016 0.0001 1.0999 32. B(H 29,C 5) 1.1030 0.000012 -0.0001 1.1029 33. B(H 30,C 7) 1.0987 0.000002 0.0001 1.0988 34. B(H 31,C 7) 1.0990 -0.000018 0.0001 1.0991 35. B(H 32,C 7) 1.0978 0.000007 0.0000 1.0979 36. B(H 33,C 9) 1.1085 -0.000008 0.0005 1.1090 37. B(H 34,C 9) 1.0985 -0.000013 -0.0004 1.0981 38. B(H 35,C 10) 1.1025 0.000013 -0.0004 1.1021 39. B(H 36,C 10) 1.0973 -0.000000 0.0000 1.0974 40. B(H 37,C 11) 1.1036 0.000007 0.0001 1.1037 41. B(H 38,C 11) 1.0992 -0.000003 0.0000 1.0992 42. B(H 39,C 13) 1.0977 -0.000034 0.0002 1.0979 43. B(H 40,C 13) 1.1008 0.000022 -0.0003 1.1005 44. B(H 41,C 13) 1.0991 0.000015 -0.0000 1.0991 45. B(H 42,C 14) 1.0992 -0.000061 0.0000 1.0992 46. B(H 43,C 14) 1.1007 0.000006 -0.0002 1.1005 47. B(H 44,C 14) 1.0989 0.000005 -0.0000 1.0988 48. B(H 45,C 15) 1.1920 -0.000146 0.0044 1.1964 49. B(H 45,C 8) 1.5625 -0.000229 -0.0089 1.5536 0.49 50. B(H 46,C 16) 1.1000 -0.000025 -0.0003 1.0998 51. B(H 47,C 16) 1.0960 -0.000200 0.0008 1.0968 52. B(H 48,C 17) 1.0999 0.000016 -0.0003 1.0996 53. B(H 49,C 17) 1.0983 -0.000025 -0.0002 1.0982 54. B(H 50,C 18) 1.1066 0.000049 -0.0001 1.1065 55. B(H 51,C 19) 1.1033 0.000007 0.0000 1.1033 56. B(H 52,C 19) 1.1022 -0.000004 0.0000 1.1022 57. A(H 20,C 0,H 21) 116.63 -0.000013 0.00 116.64 58. A(C 1,C 0,H 21) 120.68 -0.000022 -0.01 120.68 59. A(C 1,C 0,H 20) 122.68 0.000035 0.00 122.69 60. A(C 2,C 1,H 22) 114.16 -0.000180 0.00 114.16 61. A(C 0,C 1,C 2) 127.14 0.000223 -0.00 127.13 62. A(C 0,C 1,H 22) 118.69 -0.000043 0.00 118.69 63. A(C 4,C 2,C 19) 108.35 -0.000049 -0.12 108.23 64. A(C 3,C 2,C 4) 110.94 -0.000038 0.07 111.01 65. A(C 1,C 2,C 4) 111.75 0.000113 0.04 111.79 66. A(C 1,C 2,C 3) 107.32 -0.000058 -0.02 107.31 67. A(C 3,C 2,C 19) 110.71 0.000105 0.00 110.71 68. A(C 1,C 2,C 19) 107.72 -0.000071 0.03 107.76 69. A(H 24,C 3,H 25) 108.01 0.000006 -0.03 107.98 70. A(H 23,C 3,H 25) 107.71 0.000007 0.00 107.71 71. A(H 23,C 3,H 24) 107.52 -0.000008 -0.00 107.51 72. A(C 2,C 3,H 23) 110.45 0.000016 -0.01 110.43 73. A(C 2,C 3,H 25) 110.09 -0.000012 0.03 110.12 74. A(C 2,C 3,H 24) 112.88 -0.000009 0.01 112.89 75. A(C 5,C 4,H 26) 108.61 -0.000020 0.08 108.69 76. A(C 2,C 4,H 27) 109.04 -0.000025 0.02 109.06 77. A(C 2,C 4,C 5) 113.25 0.000036 -0.11 113.13 78. A(C 2,C 4,H 26) 109.86 -0.000009 0.01 109.87 79. A(C 5,C 4,H 27) 109.60 0.000037 -0.01 109.59 80. A(H 26,C 4,H 27) 106.25 -0.000023 0.02 106.27 81. A(C 6,C 5,H 28) 110.11 -0.000014 -0.07 110.04 82. A(C 4,C 5,C 6) 112.51 -0.000008 0.13 112.64 83. A(C 4,C 5,H 28) 108.62 -0.000002 0.08 108.70 84. A(C 4,C 5,H 29) 109.53 0.000024 -0.14 109.38 85. A(C 6,C 5,H 29) 109.00 -0.000006 0.02 109.02 86. A(H 28,C 5,H 29) 106.92 0.000006 -0.02 106.90 87. A(C 5,C 6,C 18) 109.41 -0.000043 0.04 109.45 88. A(C 7,C 6,C 18) 111.93 0.000015 -0.08 111.85 89. A(C 8,C 6,C 18) 110.45 0.000059 -0.42 110.03 90. A(C 7,C 6,C 8) 101.61 -0.000038 0.63 102.24 91. A(C 5,C 6,C 8) 113.32 0.000008 -0.29 113.04 92. A(C 5,C 6,C 7) 109.97 0.000002 0.14 110.11 93. A(H 30,C 7,H 32) 107.93 0.000007 -0.06 107.87 94. A(C 6,C 7,H 32) 109.14 -0.000013 0.12 109.26 95. A(H 30,C 7,H 31) 108.41 0.000010 -0.02 108.39 96. A(C 6,C 7,H 31) 112.87 -0.000023 -0.14 112.73 97. A(C 6,C 7,H 30) 110.59 0.000012 0.04 110.63 98. A(H 31,C 7,H 32) 107.75 0.000009 0.07 107.81 99. A(C 6,C 8,C 15) 120.70 0.000038 -0.37 120.33 100. A(C 15,C 8,H 45) 46.64 -0.000002 0.38 47.03 101. A(C 9,C 8,H 45) 105.26 -0.000011 1.53 106.79 102. A(C 6,C 8,H 45) 113.70 0.000031 -1.73 111.97 103. A(C 6,C 8,C 9) 118.92 -0.000088 0.12 119.05 104. A(C 9,C 8,C 15) 120.31 0.000047 0.26 120.58 105. A(C 8,C 9,C 10) 115.09 0.000036 0.23 115.32 106. A(C 10,C 9,H 34) 112.08 -0.000044 0.01 112.09 107. A(H 33,C 9,H 34) 104.78 0.000017 -0.03 104.75 108. A(C 8,C 9,H 34) 109.03 -0.000022 0.31 109.34 109. A(C 10,C 9,H 33) 111.06 0.000022 -0.06 111.00 110. A(C 8,C 9,H 33) 104.02 -0.000008 -0.50 103.52 111. A(C 9,C 10,C 11) 109.59 0.000029 0.23 109.81 112. A(C 11,C 10,H 36) 111.33 -0.000001 -0.07 111.25 113. A(H 35,C 10,H 36) 106.26 -0.000000 -0.04 106.22 114. A(C 9,C 10,H 36) 109.28 -0.000004 -0.07 109.21 115. A(C 11,C 10,H 35) 110.77 -0.000001 -0.01 110.76 116. A(C 9,C 10,H 35) 109.56 -0.000023 -0.05 109.51 117. A(C 10,C 11,C 12) 112.70 0.000032 -0.00 112.70 118. A(H 37,C 11,H 38) 106.54 0.000017 0.02 106.55 119. A(C 12,C 11,H 38) 108.40 -0.000034 -0.00 108.40 120. A(C 10,C 11,H 38) 111.14 -0.000035 -0.11 111.03 121. A(C 12,C 11,H 37) 109.09 -0.000020 -0.03 109.06 122. A(C 10,C 11,H 37) 108.78 0.000039 0.13 108.91 123. A(C 11,C 12,C 14) 110.33 -0.000037 -0.03 110.30 124. A(C 11,C 12,C 13) 107.44 -0.000126 0.15 107.59 125. A(C 14,C 12,C 15) 109.39 0.000033 -0.03 109.36 126. A(C 13,C 12,C 15) 109.77 0.000212 0.16 109.94 127. A(C 11,C 12,C 15) 110.99 -0.000039 -0.09 110.90 128. A(C 13,C 12,C 14) 108.88 -0.000043 -0.16 108.72 129. A(H 39,C 13,H 41) 107.30 0.000013 0.10 107.40 130. A(H 40,C 13,H 41) 107.63 -0.000026 -0.00 107.63 131. A(C 12,C 13,H 41) 108.25 -0.000006 -0.02 108.23 132. A(H 39,C 13,H 40) 109.01 0.000037 0.01 109.02 133. A(C 12,C 13,H 40) 111.85 -0.000042 0.03 111.88 134. A(C 12,C 13,H 39) 112.57 0.000022 -0.11 112.46 135. A(H 43,C 14,H 44) 107.70 -0.000022 -0.03 107.67 136. A(H 42,C 14,H 44) 107.36 -0.000010 -0.01 107.34 137. A(C 12,C 14,H 44) 109.49 -0.000009 0.00 109.50 138. A(H 42,C 14,H 43) 108.21 -0.000004 -0.06 108.15 139. A(C 12,C 14,H 43) 112.09 -0.000038 0.08 112.17 140. A(C 12,C 14,H 42) 111.81 0.000080 0.01 111.82 141. A(C 16,C 15,H 45) 106.01 -0.000070 0.50 106.50 142. A(C 12,C 15,C 16) 115.58 0.000230 -0.12 115.46 143. A(C 12,C 15,H 45) 106.17 -0.000037 -0.12 106.04 144. A(C 8,C 15,H 45) 72.39 -0.000047 -0.53 71.86 0.27 145. A(C 8,C 15,C 16) 120.84 -0.000107 -0.06 120.78 146. A(C 8,C 15,C 12) 121.54 -0.000099 0.21 121.75 147. A(H 46,C 16,H 47) 105.45 0.000143 -0.10 105.35 148. A(C 15,C 16,C 17) 116.46 -0.000025 0.44 116.90 149. A(C 17,C 16,H 47) 109.39 -0.000358 -0.08 109.31 150. A(C 15,C 16,H 47) 107.38 0.000197 -0.59 106.78 151. A(C 17,C 16,H 46) 110.68 0.000012 0.39 111.06 152. A(C 15,C 16,H 46) 106.88 0.000062 -0.12 106.75 153. A(C 16,C 17,C 18) 112.76 0.000043 0.63 113.40 154. A(C 18,C 17,H 49) 109.66 0.000054 -0.23 109.43 155. A(C 16,C 17,H 49) 109.46 -0.000095 0.19 109.65 156. A(C 18,C 17,H 48) 108.61 -0.000034 -0.32 108.29 157. A(H 48,C 17,H 49) 105.86 -0.000043 -0.03 105.82 158. A(C 16,C 17,H 48) 110.25 0.000071 -0.28 109.97 159. A(C 6,C 18,C 17) 110.79 -0.000087 0.16 110.95 160. A(C 19,C 18,H 50) 107.82 0.000065 -0.00 107.82 161. A(C 17,C 18,H 50) 108.66 0.000022 0.20 108.86 162. A(C 6,C 18,H 50) 106.21 -0.000033 0.03 106.24 163. A(C 17,C 18,C 19) 111.06 -0.000011 -0.40 110.66 164. A(C 6,C 18,C 19) 112.08 0.000048 0.04 112.12 165. A(H 51,C 19,H 52) 105.85 0.000005 0.03 105.88 166. A(C 18,C 19,H 52) 108.21 -0.000002 0.01 108.21 167. A(C 2,C 19,H 52) 109.52 -0.000009 0.08 109.60 168. A(C 18,C 19,H 51) 109.36 0.000007 -0.08 109.28 169. A(C 2,C 19,H 51) 108.90 -0.000002 -0.08 108.82 170. A(C 2,C 19,C 18) 114.64 0.000000 0.05 114.68 171. A(C 8,H 45,C 15) 60.97 0.000049 0.15 61.12 172. D(H 22,C 1,C 0,H 20) -179.53 -0.000038 0.12 -179.41 173. D(C 2,C 1,C 0,H 21) 178.58 -0.000028 0.19 178.77 174. D(H 22,C 1,C 0,H 21) 0.21 -0.000015 0.02 0.23 175. D(C 2,C 1,C 0,H 20) -1.16 -0.000051 0.29 -0.87 176. D(C 3,C 2,C 1,C 0) -111.24 0.000362 -2.13 -113.37 177. D(C 4,C 2,C 1,H 22) -170.96 0.000335 -1.87 -172.83 178. D(C 19,C 2,C 1,C 0) 129.51 0.000307 -2.14 127.37 179. D(C 4,C 2,C 1,C 0) 10.60 0.000346 -2.03 8.57 180. D(C 3,C 2,C 1,H 22) 67.20 0.000351 -1.97 65.23 181. D(H 24,C 3,C 2,C 19) -58.96 -0.000008 -0.09 -59.04 182. D(H 24,C 3,C 2,C 4) 61.38 -0.000025 -0.20 61.19 183. D(H 23,C 3,C 2,C 4) -178.22 -0.000030 -0.20 -178.42 184. D(H 23,C 3,C 2,C 1) -55.87 0.000048 -0.12 -56.00 185. D(H 24,C 3,C 2,C 1) -176.27 0.000053 -0.12 -176.39 186. D(H 23,C 3,C 2,C 19) 61.44 -0.000013 -0.09 61.35 187. D(H 26,C 4,C 2,C 19) 175.52 -0.000016 0.40 175.92 188. D(C 5,C 4,C 2,C 1) 172.43 -0.000061 0.35 172.77 189. D(H 26,C 4,C 2,C 3) 53.79 -0.000091 0.43 54.22 190. D(H 26,C 4,C 2,C 1) -65.94 -0.000067 0.38 -65.56 191. D(C 5,C 4,C 2,C 19) 53.89 -0.000009 0.36 54.25 192. D(C 5,C 4,C 2,C 3) -67.84 -0.000084 0.40 -67.45 193. D(H 28,C 5,C 4,H 27) -57.30 0.000021 -0.26 -57.56 194. D(H 28,C 5,C 4,H 26) 58.37 0.000003 -0.19 58.18 195. D(C 6,C 5,C 4,H 27) 64.86 -0.000003 -0.20 64.66 196. D(H 28,C 5,C 4,C 2) -179.30 0.000001 -0.19 -179.49 197. D(C 6,C 5,C 4,H 26) -179.47 -0.000022 -0.14 -179.60 198. D(C 6,C 5,C 4,C 2) -57.14 -0.000023 -0.14 -57.28 199. D(C 8,C 6,C 5,C 4) 177.86 0.000052 -1.01 176.85 200. D(C 7,C 6,C 5,H 29) 169.11 -0.000011 -0.22 168.88 201. D(C 7,C 6,C 5,C 4) -69.20 0.000011 -0.31 -69.51 202. D(C 7,C 6,C 5,H 28) 52.12 -0.000007 -0.17 51.95 203. D(C 8,C 6,C 5,H 29) 56.17 0.000031 -0.93 55.24 204. D(C 8,C 6,C 5,H 28) -60.82 0.000034 -0.87 -61.69 205. D(H 31,C 7,C 6,C 8) -46.66 0.000018 -1.23 -47.88 206. D(H 31,C 7,C 6,C 5) -166.96 0.000028 -1.30 -168.26 207. D(H 30,C 7,C 6,C 18) -167.15 0.000077 -1.49 -168.65 208. D(H 30,C 7,C 6,C 8) 74.99 0.000023 -1.32 73.67 209. D(H 31,C 7,C 6,C 18) 71.20 0.000072 -1.39 69.81 210. D(H 30,C 7,C 6,C 5) -45.32 0.000033 -1.40 -46.71 211. D(C 15,C 8,C 6,C 7) 91.12 0.000051 -1.60 89.52 212. D(C 15,C 8,C 6,C 5) -150.96 0.000034 -1.19 -152.15 213. D(C 9,C 8,C 6,C 18) 149.32 -0.000024 -1.28 148.04 214. D(C 9,C 8,C 6,C 7) -91.76 -0.000002 -1.22 -92.98 215. D(C 9,C 8,C 6,C 5) 26.16 -0.000019 -0.80 25.35 216. D(C 15,C 8,C 6,C 18) -27.80 0.000028 -1.67 -29.46 217. D(H 33,C 9,C 8,H 45) -163.41 -0.000017 -0.35 -163.76 218. D(H 33,C 9,C 8,C 15) -115.08 -0.000033 0.90 -114.19 219. D(H 33,C 9,C 8,C 6) 67.78 0.000020 0.53 68.32 220. D(C 10,C 9,C 8,H 45) -41.68 0.000026 -0.64 -42.33 221. D(C 10,C 9,C 8,C 15) 6.65 0.000010 0.60 7.24 222. D(C 10,C 9,C 8,C 6) -170.49 0.000062 0.24 -170.25 223. D(H 35,C 10,C 9,H 33) -165.79 -0.000018 0.54 -165.25 224. D(H 35,C 10,C 9,C 8) 76.37 -0.000048 1.09 77.45 225. D(C 11,C 10,C 9,H 34) -170.70 -0.000012 0.36 -170.33 226. D(C 11,C 10,C 9,H 33) 72.49 -0.000020 0.44 72.93 227. D(C 11,C 10,C 9,C 8) -45.36 -0.000050 0.98 -44.37 228. D(H 35,C 10,C 9,H 34) -48.98 -0.000010 0.47 -48.51 229. D(H 37,C 11,C 10,H 35) -178.07 0.000000 -0.53 -178.59 230. D(H 37,C 11,C 10,C 9) -57.07 -0.000011 -0.44 -57.51 231. D(H 37,C 11,C 10,H 36) 63.93 0.000002 -0.42 63.51 232. D(C 12,C 11,C 10,H 36) -174.97 0.000025 -0.37 -175.34 233. D(C 12,C 11,C 10,H 35) -56.96 0.000023 -0.47 -57.43 234. D(C 12,C 11,C 10,C 9) 64.03 0.000011 -0.39 63.64 235. D(C 14,C 12,C 11,H 38) -43.39 0.000103 -1.64 -45.03 236. D(C 14,C 12,C 11,H 37) -159.01 0.000112 -1.64 -160.66 237. D(C 14,C 12,C 11,C 10) 80.06 0.000056 -1.79 78.27 238. D(C 13,C 12,C 11,H 38) 75.17 -0.000044 -1.76 73.42 239. D(C 13,C 12,C 11,H 37) -40.45 -0.000035 -1.76 -42.21 240. D(C 13,C 12,C 11,C 10) -161.38 -0.000092 -1.90 -163.29 241. D(H 40,C 13,C 12,C 15) -50.34 0.000119 -1.77 -52.11 242. D(H 40,C 13,C 12,C 14) -170.06 -0.000022 -1.73 -171.79 243. D(H 40,C 13,C 12,C 11) 70.45 0.000118 -1.70 68.76 244. D(H 39,C 13,C 12,C 15) 72.81 0.000153 -1.81 71.00 245. D(H 39,C 13,C 12,C 14) -46.91 0.000012 -1.78 -48.69 246. D(H 39,C 13,C 12,C 11) -166.40 0.000152 -1.74 -168.14 247. D(H 43,C 14,C 12,C 15) 66.53 -0.000097 -0.04 66.50 248. D(H 43,C 14,C 12,C 13) -173.51 0.000155 0.05 -173.46 249. D(H 43,C 14,C 12,C 11) -55.83 -0.000045 0.12 -55.71 250. D(H 42,C 14,C 12,C 15) -55.18 -0.000121 -0.02 -55.20 251. D(H 42,C 14,C 12,C 13) 64.78 0.000131 0.06 64.84 252. D(H 42,C 14,C 12,C 11) -177.54 -0.000070 0.13 -177.41 253. D(C 16,C 15,C 12,C 14) 75.80 -0.000084 3.22 79.03 254. D(C 16,C 15,C 12,C 13) -43.61 -0.000180 3.33 -40.27 255. D(C 8,C 15,C 12,C 14) -120.34 -0.000009 3.42 -116.92 256. D(C 8,C 15,C 12,C 13) 120.25 -0.000105 3.53 123.78 257. D(C 8,C 15,C 12,C 11) 1.63 -0.000059 3.30 4.93 258. D(C 16,C 15,C 8,H 45) -98.48 0.000084 -0.30 -98.77 259. D(C 16,C 15,C 8,C 9) 179.16 0.000151 -2.69 176.47 260. D(C 16,C 15,C 8,C 6) -3.76 0.000094 -2.30 -6.06 261. D(C 16,C 15,C 12,C 11) -162.23 -0.000134 3.10 -159.12 262. D(C 12,C 15,C 8,H 45) 98.51 -0.000048 -0.50 98.01 263. D(C 12,C 15,C 8,C 9) 16.14 0.000019 -2.89 13.25 0.26 264. D(C 12,C 15,C 8,C 6) -166.78 -0.000038 -2.50 -169.28 265. D(H 46,C 16,C 15,H 45) 51.64 -0.000121 7.72 59.36 266. D(H 46,C 16,C 15,C 12) -65.64 -0.000158 7.60 -58.05 267. D(H 46,C 16,C 15,C 8) 130.38 -0.000233 7.36 137.73 268. D(C 17,C 16,C 15,H 45) -72.63 -0.000169 7.00 -65.63 269. D(C 17,C 16,C 15,C 12) 170.08 -0.000206 6.88 176.96 270. D(C 17,C 16,C 15,C 8) 6.10 -0.000281 6.64 12.74 271. D(H 48,C 17,C 16,H 47) 24.61 0.000257 -6.96 17.65 272. D(H 48,C 17,C 16,H 46) 140.38 0.000227 -6.91 133.46 273. D(H 48,C 17,C 16,C 15) -97.32 0.000302 -6.43 -103.75 274. D(C 18,C 17,C 16,H 47) 146.19 0.000294 -7.14 139.05 275. D(C 18,C 17,C 16,H 46) -98.04 0.000264 -7.09 -105.13 276. D(C 18,C 17,C 16,C 15) 24.26 0.000338 -6.61 17.66 277. D(C 19,C 18,C 17,H 49) 56.24 -0.000130 2.47 58.71 278. D(C 19,C 18,C 17,H 48) -59.00 -0.000089 2.82 -56.18 279. D(C 19,C 18,C 17,C 16) 178.49 -0.000183 2.98 181.47 280. D(C 6,C 18,C 17,H 49) -178.52 -0.000140 2.35 -176.16 281. D(C 6,C 18,C 17,H 48) 66.24 -0.000099 2.70 68.94 282. D(C 6,C 18,C 17,C 16) -56.26 -0.000193 2.86 -53.40 283. D(C 19,C 18,C 6,C 8) -177.65 -0.000050 1.11 -176.54 284. D(C 19,C 18,C 6,C 7) 69.92 -0.000047 0.63 70.55 285. D(C 19,C 18,C 6,C 5) -52.23 -0.000029 0.48 -51.76 286. D(C 17,C 18,C 6,C 8) 57.69 -0.000005 1.48 59.16 287. D(C 17,C 18,C 6,C 7) -54.75 -0.000002 1.00 -53.75 288. D(C 17,C 18,C 6,C 5) -176.90 0.000016 0.85 -176.06 289. D(C 2,C 19,C 18,H 50) -62.48 0.000012 -0.16 -62.64 290. D(C 2,C 19,C 18,C 17) 178.58 -0.000048 -0.17 178.41 291. D(C 2,C 19,C 18,C 6) 54.06 0.000039 -0.11 53.95 292. D(H 51,C 19,C 2,C 4) 69.85 0.000042 -0.44 69.41 293. D(H 51,C 19,C 2,C 3) -168.27 0.000028 -0.44 -168.71 294. D(H 51,C 19,C 2,C 1) -51.21 -0.000024 -0.44 -51.64 295. D(C 18,C 19,C 2,C 4) -53.00 0.000033 -0.31 -53.31 296. D(C 18,C 19,C 2,C 3) 68.87 0.000020 -0.31 68.57 297. D(H 51,C 19,C 18,C 6) -68.55 0.000036 0.02 -68.52 298. D(C 18,C 19,C 2,C 1) -174.06 -0.000033 -0.30 -174.36 299. D(H 51,C 19,C 18,H 50) 174.91 0.000009 -0.03 174.89 300. D(H 51,C 19,C 18,C 17) 55.97 -0.000052 -0.04 55.94 301. D(C 8,H 45,C 15,C 16) 117.93 -0.000107 -0.22 117.71 302. D(C 8,H 45,C 15,C 12) -118.65 0.000105 -0.16 -118.80 303. D(C 15,H 45,C 8,C 9) 117.52 0.000076 -1.14 116.38 304. D(C 15,H 45,C 8,C 6) -110.63 -0.000026 -0.99 -111.62 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 6.948 %) Internal coordinates : 0.000 s ( 0.144 %) B/P matrices and projection : 0.012 s (36.804 %) Hessian update/contruction : 0.002 s ( 6.016 %) Making the step : 0.012 s (38.024 %) Converting the step to Cartesian: 0.001 s ( 2.765 %) Storing new data : 0.000 s ( 0.141 %) Checking convergence : 0.000 s ( 0.128 %) Final printing : 0.003 s ( 9.025 %) Total time : 0.032 s Time for energy+gradient : 81.017 s Time for complete geometry iter : 81.254 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 44 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.438840 -0.140719 -1.624102 C 4.562558 -1.001186 -1.109455 C 3.312785 -0.671327 -0.321724 C 3.529433 -1.179467 1.114282 C 3.012866 0.832780 -0.333503 C 1.667389 1.181642 0.301462 C 0.485890 0.456915 -0.375233 C 0.259438 1.023939 -1.806924 C -0.836900 0.734596 0.291269 C -1.011376 2.000126 1.059215 C -2.286004 2.089237 1.883551 C -3.464254 1.596017 1.063977 C -3.343921 0.110092 0.687782 C -4.331661 -0.160629 -0.457926 C -3.723011 -0.776258 1.885679 C -1.891852 -0.231225 0.230824 C -1.747356 -1.491169 -0.619007 C -0.341132 -1.811099 -1.142184 C 0.759793 -1.071978 -0.395510 C 2.131067 -1.403813 -0.986703 H 5.325744 0.941743 -1.532902 H 6.319844 -0.497024 -2.159937 H 4.745807 -2.075940 -1.231491 H 3.771433 -2.252411 1.109545 H 2.645493 -1.042275 1.754781 H 4.371679 -0.648730 1.580158 H 3.806558 1.376675 0.200721 H 3.035876 1.196245 -1.373766 H 1.523030 2.270584 0.246291 H 1.687504 0.914651 1.371349 H 0.268603 2.122620 -1.794037 H -0.689045 0.690234 -2.250758 H 1.073537 0.687975 -2.462427 H -0.989202 2.784386 0.275371 H -0.114151 2.184809 1.664767 H -2.172323 1.491941 2.802781 H -2.434013 3.126861 2.208542 H -3.534544 2.196973 0.140954 H -4.409888 1.741488 1.605179 H -4.465264 -1.232905 -0.652036 H -4.024848 0.337160 -1.390236 H -5.311467 0.245886 -0.170369 H -3.601324 -1.844754 1.658023 H -3.123264 -0.545674 2.779111 H -4.779149 -0.614199 2.142071 H -1.266978 -0.424385 1.232559 H -2.147789 -2.324534 -0.023505 H -2.434914 -1.383631 -1.466801 H -0.269061 -1.553461 -2.208725 H -0.160921 -2.892776 -1.082844 H 0.758155 -1.400582 0.661078 H 2.129144 -1.170343 -2.065025 H 2.283148 -2.493080 -0.914191 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.277918 -0.265920 -3.069108 1 C 6.0000 0 12.011 8.621984 -1.891967 -2.096566 2 C 6.0000 0 12.011 6.260256 -1.268624 -0.607971 3 C 6.0000 0 12.011 6.669662 -2.228869 2.105687 4 C 6.0000 0 12.011 5.693491 1.573726 -0.630229 5 C 6.0000 0 12.011 3.150908 2.232980 0.569680 6 C 6.0000 0 12.011 0.918198 0.863445 -0.709088 7 C 6.0000 0 12.011 0.490267 1.934965 -3.414591 8 C 6.0000 0 12.011 -1.581511 1.388185 0.550418 9 C 6.0000 0 12.011 -1.911224 3.779690 2.001625 10 C 6.0000 0 12.011 -4.319921 3.948086 3.559396 11 C 6.0000 0 12.011 -6.546492 3.016036 2.010625 12 C 6.0000 0 12.011 -6.319095 0.208043 1.299720 13 C 6.0000 0 12.011 -8.185652 -0.303544 -0.865354 14 C 6.0000 0 12.011 -7.035470 -1.466916 3.563417 15 C 6.0000 0 12.011 -3.575083 -0.436952 0.436194 16 C 6.0000 0 12.011 -3.302025 -2.817901 -1.169754 17 C 6.0000 0 12.011 -0.644647 -3.422482 -2.158416 18 C 6.0000 0 12.011 1.435800 -2.025745 -0.747405 19 C 6.0000 0 12.011 4.027133 -2.652822 -1.864599 20 H 1.0000 0 1.008 10.064197 1.779636 -2.896764 21 H 1.0000 0 1.008 11.942773 -0.939239 -4.081690 22 H 1.0000 0 1.008 8.968276 -3.922957 -2.327180 23 H 1.0000 0 1.008 7.126975 -4.256441 2.096736 24 H 1.0000 0 1.008 4.999257 -1.969615 3.316056 25 H 1.0000 0 1.008 8.261277 -1.225923 2.986066 26 H 1.0000 0 1.008 7.193352 2.601538 0.379307 27 H 1.0000 0 1.008 5.736974 2.260576 -2.596042 28 H 1.0000 0 1.008 2.878111 4.290782 0.465423 29 H 1.0000 0 1.008 3.188920 1.728439 2.591474 30 H 1.0000 0 1.008 0.507585 4.011170 -3.390239 31 H 1.0000 0 1.008 -1.302106 1.304354 -4.253316 32 H 1.0000 0 1.008 2.028690 1.300084 -4.653312 33 H 1.0000 0 1.008 -1.869320 5.261726 0.520376 34 H 1.0000 0 1.008 -0.215715 4.128690 3.145954 35 H 1.0000 0 1.008 -4.105095 2.819360 5.296488 36 H 1.0000 0 1.008 -4.599617 5.908911 4.173539 37 H 1.0000 0 1.008 -6.679320 4.151677 0.266365 38 H 1.0000 0 1.008 -8.333480 3.290935 3.033348 39 H 1.0000 0 1.008 -8.438126 -2.329853 -1.232170 40 H 1.0000 0 1.008 -7.605860 0.637141 -2.627166 41 H 1.0000 0 1.008 -10.037218 0.464658 -0.321951 42 H 1.0000 0 1.008 -6.805516 -3.486080 3.133210 43 H 1.0000 0 1.008 -5.902113 -1.031175 5.251759 44 H 1.0000 0 1.008 -9.031282 -1.160667 4.047928 45 H 1.0000 0 1.008 -2.394241 -0.801971 2.329198 46 H 1.0000 0 1.008 -4.058734 -4.392733 -0.044418 47 H 1.0000 0 1.008 -4.601322 -2.614684 -2.771852 48 H 1.0000 0 1.008 -0.508451 -2.935616 -4.173885 49 H 1.0000 0 1.008 -0.304097 -5.466554 -2.046279 50 H 1.0000 0 1.008 1.432705 -2.646717 1.249257 51 H 1.0000 0 1.008 4.023500 -2.211628 -3.902331 52 H 1.0000 0 1.008 4.314525 -4.711239 -1.727570 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331591189718 0.00000000 0.00000000 C 2 1 0 1.513690786413 127.13165063 0.00000000 C 3 2 1 1.538588720490 107.30618050 246.63210474 C 3 2 1 1.533762555607 111.78701959 8.57119554 C 5 3 2 1.528133877498 113.13252498 172.77416316 C 6 5 3 1.542428522276 112.63618466 302.72317095 C 7 6 5 1.556449150526 110.11028821 290.48225053 C 7 6 5 1.507018018256 113.06350782 176.82538667 C 9 7 6 1.490552897128 119.14659622 25.36581986 C 10 9 7 1.520574565012 115.28897908 189.74509054 C 11 10 9 1.517643752608 109.81510344 315.63233118 C 12 11 10 1.537523331357 112.67197242 63.63202407 C 13 12 11 1.536738421788 107.59976806 196.72422279 C 13 12 11 1.537622233971 110.31523527 78.27867798 C 9 7 6 1.431568721872 120.25497455 207.86226682 C 16 9 7 1.526614369798 120.70134627 353.95883683 C 17 16 9 1.534123729405 116.66135473 12.74403826 C 18 17 16 1.521794699631 113.23556641 17.64941010 C 19 18 17 1.529711236283 110.70313482 181.50196009 H 1 2 3 1.092168485475 122.68593105 359.13164449 H 1 2 3 1.090981516160 120.67698831 178.76947614 H 2 1 3 1.097072578119 118.69423463 181.46031853 H 4 3 2 1.099907367114 110.43403392 304.00372377 H 4 3 2 1.100187291930 112.89487465 183.61050247 H 4 3 2 1.099136322884 110.12218761 62.83971646 H 5 3 2 1.100529058198 109.87101328 294.43859796 H 5 3 2 1.102172659021 109.06020737 50.54304200 H 6 5 3 1.099853129663 108.70824046 180.50291595 H 6 5 3 1.102881469187 109.37566060 64.11294936 H 8 7 6 1.098794446761 110.62604156 313.27679893 H 8 7 6 1.099075832842 112.73074875 191.72880594 H 8 7 6 1.097867320006 109.25911632 71.88111383 H 10 9 7 1.109038184089 103.52787605 68.31490566 H 10 9 7 1.098095605654 109.34573435 317.09892095 H 11 10 9 1.102119970518 109.50782860 77.45280542 H 11 10 9 1.097355572309 109.20987909 193.38316997 H 12 11 10 1.103657194128 108.91275876 302.48273888 H 12 11 10 1.099219301670 111.03869510 185.45150352 H 14 13 12 1.097864033638 112.46359190 191.84168055 H 14 13 12 1.100513839540 111.88341205 68.73862815 H 14 13 12 1.099073941366 108.22695621 310.31979977 H 15 13 12 1.099235087607 111.81949931 182.60968557 H 15 13 12 1.100493636845 112.16866843 304.30650493 H 15 13 12 1.098830434409 109.49514650 63.77050921 H 16 9 7 1.196349395899 71.86044940 92.72104859 H 17 16 9 1.099757823994 106.82848737 137.71583779 H 17 16 9 1.096838456464 106.85973656 250.08066116 H 18 17 16 1.099581792229 109.99855675 256.27027706 H 18 17 16 1.098189694179 109.71838011 140.26715415 H 19 18 17 1.106508632770 108.85712859 63.16262032 H 20 19 18 1.103308319927 109.28428618 55.91803389 H 20 19 18 1.102220515232 108.21830503 301.05890291 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.516342670909 0.00000000 0.00000000 C 2 1 0 2.860461037760 127.13165063 0.00000000 C 3 2 1 2.907511314466 107.30618050 246.63210474 C 3 2 1 2.898391184561 111.78701959 8.57119554 C 5 3 2 2.887754524438 113.13252498 172.77416316 C 6 5 3 2.914767488250 112.63618466 302.72317095 C 7 6 5 2.941262635869 110.11028821 290.48225053 C 7 6 5 2.847851333388 113.06350782 176.82538667 C 9 7 6 2.816736763695 119.14659622 25.36581986 C 10 9 7 2.873469494080 115.28897908 189.74509054 C 11 10 9 2.867931061286 109.81510344 315.63233118 C 12 11 10 2.905498020779 112.67197242 63.63202407 C 13 12 11 2.904014756655 107.59976806 196.72422279 C 13 12 11 2.905684919633 110.31523527 78.27867798 C 9 7 6 2.705272826225 120.25497455 207.86226682 C 16 9 7 2.884883071027 120.70134627 353.95883683 C 17 16 9 2.899073704125 116.66135473 12.74403826 C 18 17 16 2.875775214355 113.23556641 17.64941010 C 19 18 17 2.890735300557 110.70313482 181.50196009 H 1 2 3 2.063899329648 122.68593105 359.13164449 H 1 2 3 2.061656282713 120.67698831 178.76947614 H 2 1 3 2.073166721680 118.69423463 181.46031853 H 4 3 2 2.078523696527 110.43403392 304.00372377 H 4 3 2 2.079052677767 112.89487465 183.61050247 H 4 3 2 2.077066634096 110.12218761 62.83971646 H 5 3 2 2.079698522416 109.87101328 294.43859796 H 5 3 2 2.082804477845 109.06020737 50.54304200 H 6 5 3 2.078421202599 108.70824046 180.50291595 H 6 5 3 2.084143934940 109.37566060 64.11294936 H 8 7 6 2.076420581853 110.62604156 313.27679893 H 8 7 6 2.076952324483 112.73074875 191.72880594 H 8 7 6 2.074668566193 109.25911632 71.88111383 H 10 9 7 2.095778439989 103.52787605 68.31490566 H 10 9 7 2.075099963548 109.34573435 317.09892095 H 11 10 9 2.082704911005 109.50782860 77.45280542 H 11 10 9 2.073701503196 109.20987909 193.38316997 H 12 11 10 2.085609842634 108.91275876 302.48273888 H 12 11 10 2.077223441277 111.03869510 185.45150352 H 14 13 12 2.074662355859 112.46359190 191.84168055 H 14 13 12 2.079669763321 111.88341205 68.73862815 H 14 13 12 2.076948750112 108.22695621 310.31979977 H 15 13 12 2.077253272373 111.81949931 182.60968557 H 15 13 12 2.079631585759 112.16866843 304.30650493 H 15 13 12 2.076488588650 109.49514650 63.77050921 H 16 9 7 2.260772718731 71.86044940 92.72104859 H 17 16 9 2.078241100986 106.82848737 137.71583779 H 17 16 9 2.072724295870 106.85973656 250.08066116 H 18 17 16 2.077908449159 109.99855675 256.27027706 H 18 17 16 2.075277765093 109.71838011 140.26715415 H 19 18 17 2.090998280755 108.85712859 63.16262032 H 20 19 18 2.084950565939 109.28428618 55.91803389 H 20 19 18 2.082894912979 108.21830503 301.05890291 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19173 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43604 la=0 lb=0: 6668 shell pairs la=1 lb=0: 7315 shell pairs la=1 lb=1: 2051 shell pairs la=2 lb=0: 1944 shell pairs la=2 lb=1: 1053 shell pairs la=2 lb=2: 142 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1736.536208386058 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.821e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.033 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554410 Total number of batches ... 8689 Average number of points per batch ... 63 Average number of grid points per atom ... 10461 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57809 Total number of batches ... 483 Average number of points per batch ... 119 Average number of grid points per atom ... 1091 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124959 Total number of batches ... 1001 Average number of points per batch ... 124 Average number of grid points per atom ... 2358 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243067 Total number of batches ... 1926 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7666987122231603 0.00e+00 1.66e-04 7.20e-03 2.58e-02 0.700 5.6 2 -780.7687377116947118 -2.04e-03 1.49e-04 6.57e-03 2.09e-02 0.700 2.4 ***Turning on AO-DIIS*** 3 -780.7704146036319344 -1.68e-03 1.30e-04 5.98e-03 1.63e-02 0.700 2.3 4 -780.7717149970196715 -1.30e-03 3.36e-04 1.55e-02 1.20e-02 0.000 2.3 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7752993102615164 -3.58e-03 2.86e-05 8.97e-04 8.05e-04 2.5 *** Restarting incremental Fock matrix formation *** 6 -780.7753159282899560 -1.66e-05 1.82e-05 5.25e-04 2.53e-04 5.5 7 -780.7753202125238658 -4.28e-06 8.90e-06 3.36e-04 9.49e-05 3.4 8 -780.7753207391654087 -5.27e-07 2.39e-06 1.05e-04 1.17e-05 3.2 9 -780.7753207781795481 -3.90e-08 1.14e-06 5.32e-05 7.91e-06 2.7 10 -780.7753207945168015 -1.63e-08 1.82e-07 5.82e-06 1.63e-06 2.4 *** Gradient check signals convergence *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.699 sec) Old exchange energy : -62.123400013 Eh New exchange energy : -62.123445669 Eh Exchange energy change after final integration : -0.000045656 Eh Total energy after final integration : -780.775366451 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77536645063333 Eh -21245.97785 eV Components: Nuclear Repulsion : 1736.53620838605752 Eh 47253.55255 eV Electronic Energy : -2517.31152918057433 Eh -68499.52916 eV One Electron Energy: -4482.09237042479162 Eh -121963.93393 eV Two Electron Energy: 1964.78084124421707 Eh 53464.40477 eV Virial components: Potential Energy : -1551.96731671784619 Eh -42231.17768 eV Kinetic Energy : 771.19195026721275 Eh 20985.19983 eV Virial Ratio : 2.01242675857820 DFT components: N(Alpha) : 75.999999276567 electrons N(Beta) : 75.999999276567 electrons N(Total) : 151.999998553133 electrons E(XC) : -58.013646953307 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.6337e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.8223e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.8226e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 8.0472e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.6306e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.9899e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 41 sec Finished LeanSCF after 45.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 106.7 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1659, 0.0066, -0.0497) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.775366450633 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.3 sec) XC gradient ... done ( 5.2 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000228588 0.000059128 0.000259679 2 C : -0.000227516 0.000008468 -0.000192550 3 C : 0.000142266 -0.000141751 0.000167418 4 C : 0.000114617 0.000135172 0.000041190 5 C : -0.000070418 0.000030452 -0.000134372 6 C : 0.000036600 0.000012409 -0.000024668 7 C : -0.000093145 -0.000238644 -0.000247105 8 C : -0.000037562 -0.000052829 0.000011917 9 C : -0.000223743 -0.000119976 0.000136111 10 C : -0.000056165 0.000054773 -0.000024368 11 C : 0.000053272 -0.000109500 0.000074630 12 C : -0.000084478 0.000000855 -0.000016314 13 C : 0.000047508 -0.000150602 -0.000101355 14 C : -0.000170230 0.000317299 0.000053453 15 C : -0.000199849 -0.000167714 0.000029092 16 C : 0.000541635 0.000617582 -0.001136171 17 C : -0.000405606 -0.000158356 0.000416414 18 C : -0.000148123 0.000393957 -0.000797705 19 C : -0.000106137 -0.000277907 0.000539167 20 C : -0.000035989 -0.000170177 0.000062618 21 H : -0.000007253 -0.000024017 -0.000026183 22 H : 0.000011450 -0.000004827 0.000013180 23 H : -0.000144492 -0.000008137 -0.000157318 24 H : 0.000005542 -0.000002125 0.000007976 25 H : -0.000013770 0.000016322 -0.000013286 26 H : 0.000000096 0.000001393 0.000000690 27 H : -0.000023132 0.000002803 0.000041843 28 H : -0.000010049 0.000018327 -0.000005827 29 H : 0.000002844 -0.000037113 -0.000014203 30 H : 0.000017075 -0.000040816 0.000016429 31 H : 0.000070697 0.000002964 -0.000030723 32 H : -0.000086488 -0.000064075 0.000096611 33 H : 0.000035199 -0.000000625 0.000006029 34 H : 0.000019267 -0.000006288 -0.000015140 35 H : -0.000051601 0.000019841 -0.000007737 36 H : 0.000014890 -0.000052992 -0.000026282 37 H : -0.000014268 -0.000006349 0.000017039 38 H : -0.000061757 -0.000024579 -0.000035721 39 H : 0.000021665 -0.000041817 0.000038317 40 H : -0.000119070 -0.000010899 0.000225120 41 H : 0.000049764 -0.000037826 -0.000034517 42 H : -0.000014954 0.000055233 0.000048445 43 H : -0.000128691 0.000141305 0.000143928 44 H : -0.000037730 0.000022070 0.000023783 45 H : 0.000005899 -0.000005057 0.000012427 46 H : 0.000089455 -0.000058744 0.000144909 47 H : 0.000355447 0.000144200 0.000434727 48 H : 0.000498268 -0.000648933 0.000032898 49 H : 0.000160772 0.000508298 0.000127220 50 H : 0.000057086 0.000056479 -0.000234584 51 H : -0.000011340 0.000033558 0.000052569 52 H : 0.000001850 0.000000706 -0.000013199 53 H : 0.000001806 0.000009083 0.000013499 Difference to translation invariance: : 0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0005112630 0.0001245761 0.0005794015 Norm of the Cartesian gradient ... 0.0024538768 RMS gradient ... 0.0001946051 MAX gradient ... 0.0011361715 ------- TIMINGS ------- Total SCF gradient time .... 23.374 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.149 sec ( 0.6%) RI-J Coulomb gradient .... 0.680 sec ( 2.9%) COSX gradient .... 17.339 sec ( 74.2%) XC gradient .... 5.204 sec ( 22.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.1 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.775366451 Eh Current gradient norm .... 0.002453877 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002259016 0.000081365 0.002260428 0.002714674 0.003256863 WARNING! Eigenvalue 2 too small, replaced by 0.000100000 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00225902 and components: 1. 0.00000046 2. 0.00029324 3. -0.00046850 4. -0.00035690 5. -0.00186240 6. -0.00275536 7. 0.02140003 8. -0.04881724 9. -0.03067305 10. -0.00101933 11. 0.00186096 12. 0.00069009 13. -0.00492445 14. -0.00497192 15. 0.03771055 16. 0.03140043 17. 0.01900118 18. 0.00851269 19. 0.00153519 20. 0.00602368 21. 0.00207091 22. -0.00131123 23. 0.00001399 24. -0.00004716 25. -0.00015091 26. -0.00014271 27. 0.00000864 28. 0.00009925 29. -0.00017462 30. 0.00046859 31. 0.00078673 32. -0.00132196 33. -0.00115520 34. 0.00053661 35. 0.00106804 36. 0.00567561 37. 0.00581849 38. -0.00008468 39. -0.00020485 40. 0.00077571 41. 0.00000366 42. 0.00000417 43. 0.00083348 44. 0.00051565 45. 0.00121820 46. 0.00039737 47. 0.00012333 48. -0.15230565 49. 0.47821622 50. -0.00314666 51. -0.00067048 52. 0.00012933 53. -0.00025012 54. -0.00279202 55. 0.00070601 56. -0.00005336 57. -0.00033001 58. -0.00015980 59. 0.00048573 60. 0.00036296 61. -0.00014157 62. -0.00019138 63. -0.00325190 64. 0.00242680 65. -0.00115199 66. 0.00117214 67. 0.00129185 68. -0.00048845 69. 0.00086824 70. 0.00003506 71. -0.00109913 72. -0.00081993 73. 0.00074507 74. 0.00025859 75. -0.00052805 76. 0.00022287 77. -0.00543144 78. 0.00193732 79. 0.00323195 80. 0.00099119 81. -0.00013619 82. 0.00272189 83. 0.00647778 84. -0.00465479 85. -0.00421985 86. -0.00033863 87. 0.01788799 88. -0.00874549 89. 0.00609505 90. -0.03942457 91. 0.01910194 92. 0.00111103 93. 0.01090460 94. -0.02186572 95. 0.00605349 96. 0.00935991 97. -0.00218216 98. -0.00188153 99. 0.00345177 100. -0.15316850 101. -0.02905770 102. 0.09068678 103. 0.01226531 104. -0.01895873 105. 0.00973936 106. 0.01808878 107. -0.02116879 108. -0.00771017 109. 0.00357640 110. -0.00713235 111. -0.00774794 112. 0.00434499 113. 0.00221167 114. -0.00021581 115. 0.00073671 116. 0.00097850 117. -0.00209089 118. -0.00171252 119. 0.00458806 120. 0.00153915 121. 0.00308999 122. -0.00535038 123. -0.00415764 124. 0.00080497 125. -0.01102865 126. 0.01788694 127. -0.00401660 128. 0.00118568 129. -0.00229711 130. -0.00032556 131. 0.00504340 132. -0.00232746 133. -0.00121326 134. 0.00108400 135. 0.00088143 136. 0.00033772 137. 0.00745774 138. -0.00215426 139. -0.00144402 140. -0.00489198 141. -0.00014551 142. -0.01414629 143. -0.04780443 144. 0.26344216 145. -0.01486679 146. -0.02706440 147. 0.00049527 148. 0.00261081 149. -0.01465139 150. 0.01420823 151. -0.00016406 152. -0.00223044 153. 0.02291234 154. -0.00897627 155. 0.00714285 156. -0.01289393 157. -0.00453550 158. -0.00538752 159. 0.00401204 160. 0.00682969 161. 0.01057205 162. -0.00210506 163. -0.01335947 164. -0.00461563 165. -0.00141505 166. -0.00339600 167. 0.00183386 168. -0.00230350 169. -0.00438074 170. 0.00891519 171. -0.11027366 172. 0.00042709 173. 0.00128027 174. -0.00028752 175. 0.00199487 176. -0.01033661 177. -0.00576343 178. -0.01223125 179. -0.00726094 180. -0.00883911 181. 0.00608962 182. 0.00446250 183. 0.00264942 184. 0.00346887 185. 0.00528196 186. 0.00427654 187. 0.01426156 188. 0.01391694 189. 0.01326238 190. 0.01090399 191. 0.01727451 192. 0.01627532 193. -0.00794737 194. -0.00531137 195. -0.00182492 196. -0.00685462 197. 0.00081108 198. -0.00073218 199. 0.01545328 200. -0.01442195 201. -0.02147102 202. -0.01144981 203. 0.02250235 204. 0.02547449 205. 0.01602913 206. 0.01457214 207. 0.00974893 208. 0.02884056 209. -0.00306250 210. 0.02738357 211. -0.02162017 212. -0.03511241 213. -0.07868313 214. -0.10770188 215. -0.12119412 216. 0.00739858 217. 0.04754305 218. -0.14470216 219. -0.05997024 220. 0.05275896 221. -0.13948624 222. -0.05475433 223. 0.00864610 224. 0.00860400 225. -0.00062249 226. 0.01204436 227. 0.01200226 228. -0.00402075 229. 0.02497092 230. 0.02159306 231. 0.01895627 232. 0.01780519 233. 0.02381984 234. 0.02044198 235. 0.04125243 236. 0.03913953 237. 0.04512905 238. 0.04082787 239. 0.03871497 240. 0.04470449 241. -0.01172084 242. -0.00968994 243. -0.00583999 244. -0.01490220 245. -0.01287130 246. -0.00902134 247. 0.00893089 248. 0.02481993 249. 0.02408524 250. 0.01628666 251. 0.03217570 252. 0.03144100 253. 0.06500065 254. 0.05941053 255. -0.17407425 256. -0.17966437 257. -0.18946042 258. -0.15197120 259. -0.01417480 260. -0.10067786 261. 0.04961449 262. 0.09958023 263. 0.23737662 264. 0.15087356 265. -0.13426737 266. -0.06639901 267. 0.17315075 268. -0.13420146 269. -0.06633310 270. 0.17321666 271. -0.13354055 272. -0.14159723 273. -0.14258437 274. -0.13807318 275. -0.14612985 276. -0.14711699 277. 0.05806038 278. 0.07576559 279. 0.07635526 280. 0.04506586 281. 0.06277107 282. 0.06336074 283. -0.00546915 284. 0.04421621 285. 0.03618627 286. 0.01249479 287. 0.06218015 288. 0.05415020 289. -0.02040112 290. -0.02983090 291. -0.02135412 292. -0.01262900 293. -0.01092926 294. -0.00909320 295. -0.01256442 296. -0.01086468 297. -0.02020763 298. -0.00902862 299. -0.01925463 300. -0.02868441 301. 0.01895897 302. -0.02346997 303. 0.03324266 304. 0.09166956 Lambda that maximizes along the TS mode: 0.00012858 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00010001 step = 0.00010001 In cycle 2: lambdaN = -0.00028950 step = 0.00018949 In cycle 3: lambdaN = -0.00057821 step = 0.00028871 In cycle 4: lambdaN = -0.00080579 step = 0.00022758 In cycle 5: lambdaN = -0.00085362 step = 0.00004783 In cycle 6: lambdaN = -0.00085480 step = 0.00000118 In cycle 7: lambdaN = -0.00085480 step = 0.00000000 Lambda that minimizes along all other modes: -0.00085480 Calculated stepsize too large ( 0.9333 > 0.7000). Scaled with 0.7501. The final length of the internal step .... 0.7000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0401477534 Transforming coordinates: Iter 0: RMS(Cart)= 0.1065256805 RMS(Int)= 0.3527734901 Iter 5: RMS(Cart)= 0.0000010158 RMS(Int)= 0.0000006156 done Storing new coordinates .... done The predicted energy change is .... -0.000539166 Previously predicted energy change .... -0.000561561 Actually observed energy change .... -0.000523104 Ratio of predicted to observed change .... 0.931517300 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0005231041 0.0000050000 NO RMS gradient 0.0001298648 0.0001000000 NO MAX gradient 0.0008586460 0.0003000000 NO RMS step 0.0401477534 0.0020000000 NO MAX step 0.2196099612 0.0040000000 NO ........................................................ Max(Bonds) 0.0858 Max(Angles) 5.06 Max(Dihed) 12.58 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3316 0.000074 -0.0001 1.3315 2. B(C 2,C 1) 1.5137 -0.000068 0.0001 1.5138 3. B(C 3,C 2) 1.5386 0.000001 -0.0001 1.5385 4. B(C 4,C 2) 1.5338 0.000027 -0.0001 1.5337 5. B(C 5,C 4) 1.5281 -0.000008 0.0001 1.5282 6. B(C 6,C 5) 1.5424 0.000056 0.0003 1.5427 7. B(C 7,C 6) 1.5564 -0.000119 -0.0058 1.5507 8. B(C 8,C 6) 1.5070 -0.000003 0.0092 1.5162 9. B(C 9,C 8) 1.4906 -0.000011 0.0041 1.4946 10. B(C 10,C 9) 1.5206 -0.000107 0.0009 1.5214 11. B(C 11,C 10) 1.5176 -0.000096 0.0003 1.5180 12. B(C 12,C 11) 1.5375 -0.000134 -0.0005 1.5370 13. B(C 13,C 12) 1.5367 -0.000110 0.0003 1.5370 14. B(C 14,C 12) 1.5376 0.000252 0.0009 1.5385 15. B(C 15,C 8) 1.4316 -0.000125 -0.0084 1.4232 16. B(C 15,C 12) 1.5601 0.000859 -0.0071 1.5529 17. B(C 16,C 15) 1.5266 0.000144 -0.0070 1.5196 18. B(C 17,C 16) 1.5341 -0.000038 0.0029 1.5370 19. B(C 18,C 17) 1.5218 -0.000351 0.0014 1.5232 20. B(C 18,C 6) 1.5534 -0.000221 0.0002 1.5535 21. B(C 19,C 18) 1.5297 -0.000026 0.0001 1.5298 22. B(C 19,C 2) 1.5412 -0.000017 0.0001 1.5413 23. B(H 20,C 0) 1.0922 -0.000027 -0.0000 1.0921 24. B(H 21,C 0) 1.0910 0.000005 -0.0000 1.0910 25. B(H 22,C 1) 1.0971 0.000003 0.0000 1.0971 26. B(H 23,C 3) 1.0999 0.000007 0.0000 1.0999 27. B(H 24,C 3) 1.1002 0.000005 -0.0001 1.1001 28. B(H 25,C 3) 1.0991 -0.000002 0.0000 1.0992 29. B(H 26,C 4) 1.1005 0.000006 0.0000 1.1006 30. B(H 27,C 4) 1.1022 0.000009 -0.0002 1.1020 31. B(H 28,C 5) 1.0999 -0.000038 0.0002 1.1000 32. B(H 29,C 5) 1.1029 0.000029 -0.0000 1.1029 33. B(H 30,C 7) 1.0988 0.000006 0.0004 1.0991 34. B(H 31,C 7) 1.0991 0.000053 -0.0001 1.0990 35. B(H 32,C 7) 1.0979 0.000022 -0.0002 1.0976 36. B(H 33,C 9) 1.1090 0.000004 -0.0003 1.1087 37. B(H 34,C 9) 1.0981 -0.000041 -0.0012 1.0969 38. B(H 35,C 10) 1.1021 0.000011 -0.0004 1.1017 39. B(H 36,C 10) 1.0974 0.000000 0.0001 1.0974 40. B(H 37,C 11) 1.1037 0.000020 -0.0001 1.1035 41. B(H 38,C 11) 1.0992 -0.000005 0.0001 1.0993 42. B(H 39,C 13) 1.0979 -0.000018 0.0001 1.0979 43. B(H 40,C 13) 1.1005 0.000029 -0.0004 1.1001 44. B(H 41,C 13) 1.0991 0.000047 -0.0002 1.0989 45. B(H 42,C 14) 1.0992 -0.000181 0.0002 1.0994 46. B(H 43,C 14) 1.1005 0.000001 -0.0002 1.1003 47. B(H 44,C 14) 1.0988 -0.000003 -0.0000 1.0988 48. B(H 45,C 15) 1.1963 0.000116 0.0271 1.2235 49. B(H 45,C 8) 1.5538 -0.000048 -0.0858 1.4680 0.48 50. B(H 46,C 16) 1.0998 -0.000006 -0.0001 1.0997 51. B(H 47,C 16) 1.0968 -0.000399 0.0018 1.0987 52. B(H 48,C 17) 1.0996 0.000009 -0.0002 1.0994 53. B(H 49,C 17) 1.0982 -0.000061 -0.0001 1.0981 54. B(H 50,C 18) 1.1065 0.000039 0.0003 1.1068 55. B(H 51,C 19) 1.1033 0.000015 -0.0001 1.1032 56. B(H 52,C 19) 1.1022 -0.000008 0.0001 1.1023 57. A(H 20,C 0,H 21) 116.64 0.000001 0.00 116.64 58. A(C 1,C 0,H 21) 120.68 -0.000009 -0.00 120.67 59. A(C 1,C 0,H 20) 122.69 0.000008 0.00 122.69 60. A(C 2,C 1,H 22) 114.16 -0.000074 0.00 114.16 61. A(C 0,C 1,C 2) 127.13 0.000064 0.02 127.15 62. A(C 0,C 1,H 22) 118.69 0.000009 -0.01 118.68 63. A(C 4,C 2,C 19) 108.23 -0.000046 -0.03 108.20 64. A(C 3,C 2,C 4) 111.01 -0.000003 0.03 111.04 65. A(C 1,C 2,C 4) 111.79 0.000056 0.03 111.82 66. A(C 1,C 2,C 3) 107.31 -0.000033 -0.03 107.27 67. A(C 3,C 2,C 19) 110.71 0.000034 0.00 110.72 68. A(C 1,C 2,C 19) 107.76 -0.000007 0.01 107.76 69. A(H 24,C 3,H 25) 107.98 0.000005 -0.04 107.94 70. A(H 23,C 3,H 25) 107.71 -0.000000 0.01 107.72 71. A(H 23,C 3,H 24) 107.51 0.000010 0.01 107.52 72. A(C 2,C 3,H 23) 110.43 0.000017 -0.00 110.43 73. A(C 2,C 3,H 25) 110.12 0.000009 0.01 110.13 74. A(C 2,C 3,H 24) 112.89 -0.000040 0.02 112.91 75. A(C 5,C 4,H 26) 108.69 -0.000003 0.09 108.78 76. A(C 2,C 4,H 27) 109.06 0.000018 0.00 109.06 77. A(C 2,C 4,C 5) 113.13 -0.000016 -0.01 113.12 78. A(C 2,C 4,H 26) 109.87 0.000013 -0.03 109.84 79. A(C 5,C 4,H 27) 109.59 -0.000017 -0.03 109.56 80. A(H 26,C 4,H 27) 106.27 0.000007 -0.02 106.25 81. A(C 6,C 5,H 28) 110.04 -0.000012 -0.09 109.95 82. A(C 4,C 5,C 6) 112.64 0.000066 0.09 112.73 83. A(C 4,C 5,H 28) 108.71 -0.000038 0.01 108.72 84. A(C 4,C 5,H 29) 109.38 -0.000019 -0.08 109.30 85. A(C 6,C 5,H 29) 109.02 -0.000020 0.09 109.11 86. A(H 28,C 5,H 29) 106.90 0.000021 -0.03 106.87 87. A(C 5,C 6,C 18) 109.46 -0.000106 -0.24 109.22 88. A(C 7,C 6,C 18) 111.85 -0.000052 0.04 111.89 89. A(C 8,C 6,C 18) 109.99 0.000127 -0.63 109.36 90. A(C 7,C 6,C 8) 102.24 -0.000056 1.40 103.64 91. A(C 5,C 6,C 8) 113.06 -0.000026 -0.62 112.44 92. A(C 5,C 6,C 7) 110.11 0.000118 0.15 110.26 93. A(H 30,C 7,H 32) 107.87 0.000004 -0.25 107.62 94. A(C 6,C 7,H 32) 109.26 -0.000006 0.49 109.75 95. A(H 30,C 7,H 31) 108.39 0.000073 -0.15 108.24 96. A(C 6,C 7,H 31) 112.73 -0.000199 -0.25 112.48 97. A(C 6,C 7,H 30) 110.63 0.000075 0.08 110.70 98. A(H 31,C 7,H 32) 107.81 0.000060 0.08 107.89 99. A(C 6,C 8,C 15) 120.25 0.000012 -0.56 119.70 100. A(C 15,C 8,H 45) 47.03 0.000069 2.99 50.02 101. A(C 9,C 8,H 45) 106.79 0.000025 2.08 108.86 102. A(C 6,C 8,H 45) 111.93 -0.000069 -3.23 108.70 103. A(C 6,C 8,C 9) 119.15 -0.000094 0.11 119.25 104. A(C 9,C 8,C 15) 120.55 0.000080 0.53 121.08 105. A(C 8,C 9,C 10) 115.29 0.000042 0.06 115.35 106. A(C 10,C 9,H 34) 112.09 -0.000069 -0.25 111.84 107. A(H 33,C 9,H 34) 104.74 -0.000000 0.33 105.08 108. A(C 8,C 9,H 34) 109.35 -0.000018 0.47 109.81 109. A(C 10,C 9,H 33) 111.01 0.000040 -0.16 110.85 110. A(C 8,C 9,H 33) 103.53 0.000008 -0.44 103.09 111. A(C 9,C 10,C 11) 109.82 0.000060 0.38 110.20 112. A(C 11,C 10,H 36) 111.26 -0.000014 -0.18 111.07 113. A(H 35,C 10,H 36) 106.22 -0.000002 -0.09 106.13 114. A(C 9,C 10,H 36) 109.21 -0.000021 -0.09 109.12 115. A(C 11,C 10,H 35) 110.75 0.000003 -0.01 110.75 116. A(C 9,C 10,H 35) 109.51 -0.000029 -0.03 109.48 117. A(C 10,C 11,C 12) 112.67 0.000055 0.06 112.73 118. A(H 37,C 11,H 38) 106.55 0.000024 0.02 106.57 119. A(C 12,C 11,H 38) 108.40 -0.000078 -0.01 108.39 120. A(C 10,C 11,H 38) 111.04 -0.000042 -0.11 110.93 121. A(C 12,C 11,H 37) 109.06 -0.000020 -0.11 108.96 122. A(C 10,C 11,H 37) 108.91 0.000058 0.15 109.06 123. A(C 11,C 12,C 14) 110.32 -0.000140 0.24 110.56 124. A(C 11,C 12,C 13) 107.60 -0.000173 0.21 107.81 125. A(C 14,C 12,C 15) 109.36 0.000174 -0.05 109.32 126. A(C 13,C 12,C 15) 109.96 0.000314 -0.30 109.66 127. A(C 11,C 12,C 15) 110.85 -0.000063 -0.05 110.80 128. A(C 13,C 12,C 14) 108.71 -0.000117 -0.06 108.65 129. A(H 39,C 13,H 41) 107.40 0.000063 0.13 107.53 130. A(H 40,C 13,H 41) 107.63 -0.000007 -0.02 107.61 131. A(C 12,C 13,H 41) 108.23 -0.000083 -0.04 108.18 132. A(H 39,C 13,H 40) 109.02 0.000097 -0.03 108.99 133. A(C 12,C 13,H 40) 111.88 0.000027 -0.04 111.85 134. A(C 12,C 13,H 39) 112.46 -0.000095 0.01 112.47 135. A(H 43,C 14,H 44) 107.67 -0.000064 0.01 107.67 136. A(H 42,C 14,H 44) 107.34 -0.000053 0.03 107.37 137. A(C 12,C 14,H 44) 109.50 -0.000038 -0.02 109.47 138. A(H 42,C 14,H 43) 108.15 -0.000055 -0.04 108.11 139. A(C 12,C 14,H 43) 112.17 -0.000029 0.06 112.23 140. A(C 12,C 14,H 42) 111.82 0.000228 -0.04 111.78 141. A(C 16,C 15,H 45) 106.46 -0.000124 0.70 107.16 142. A(C 12,C 15,C 16) 115.58 0.000377 0.17 115.75 143. A(C 12,C 15,H 45) 106.03 -0.000108 0.90 106.94 144. A(C 8,C 15,H 45) 71.86 -0.000009 -5.06 66.80 0.26 145. A(C 8,C 15,C 16) 120.70 -0.000169 0.05 120.75 146. A(C 8,C 15,C 12) 121.73 -0.000173 0.68 122.41 147. A(H 46,C 16,H 47) 105.34 0.000204 -0.20 105.15 148. A(C 15,C 16,C 17) 116.66 -0.000018 0.37 117.03 149. A(C 17,C 16,H 47) 109.36 -0.000610 0.36 109.72 150. A(C 15,C 16,H 47) 106.86 0.000454 -1.36 105.50 151. A(C 17,C 16,H 46) 111.12 0.000046 0.59 111.71 152. A(C 15,C 16,H 46) 106.83 -0.000025 0.13 106.96 153. A(C 16,C 17,C 18) 113.24 0.000089 0.48 113.72 154. A(C 18,C 17,H 49) 109.46 0.000053 -0.31 109.15 155. A(C 16,C 17,H 49) 109.72 -0.000097 0.14 109.86 156. A(C 18,C 17,H 48) 108.34 -0.000050 -0.08 108.27 157. A(H 48,C 17,H 49) 105.81 -0.000101 0.05 105.86 158. A(C 16,C 17,H 48) 110.00 0.000094 -0.32 109.68 159. A(C 6,C 18,C 17) 110.91 -0.000202 0.43 111.33 160. A(C 19,C 18,H 50) 107.81 0.000080 -0.17 107.64 161. A(C 17,C 18,H 50) 108.86 0.000061 -0.03 108.83 162. A(C 6,C 18,H 50) 106.23 -0.000015 -0.05 106.19 163. A(C 17,C 18,C 19) 110.70 -0.000029 -0.28 110.42 164. A(C 6,C 18,C 19) 112.12 0.000116 0.09 112.21 165. A(H 51,C 19,H 52) 105.88 0.000016 0.04 105.92 166. A(C 18,C 19,H 52) 108.22 -0.000005 0.09 108.31 167. A(C 2,C 19,H 52) 109.60 -0.000010 0.04 109.65 168. A(C 18,C 19,H 51) 109.28 0.000027 -0.05 109.23 169. A(C 2,C 19,H 51) 108.81 0.000015 -0.04 108.78 170. A(C 2,C 19,C 18) 114.68 -0.000038 -0.07 114.60 171. A(C 8,H 45,C 15) 61.11 -0.000060 2.08 63.19 172. D(H 22,C 1,C 0,H 20) -179.41 -0.000007 0.09 -179.32 173. D(C 2,C 1,C 0,H 21) 178.77 -0.000029 0.21 178.98 174. D(H 22,C 1,C 0,H 21) 0.23 -0.000003 0.00 0.23 175. D(C 2,C 1,C 0,H 20) -0.87 -0.000033 0.29 -0.57 176. D(C 3,C 2,C 1,C 0) -113.37 0.000215 -1.89 -115.26 177. D(C 4,C 2,C 1,H 22) -172.83 0.000200 -1.66 -174.50 178. D(C 19,C 2,C 1,C 0) 127.37 0.000196 -1.88 125.49 179. D(C 4,C 2,C 1,C 0) 8.57 0.000224 -1.86 6.71 180. D(C 3,C 2,C 1,H 22) 65.23 0.000191 -1.69 63.53 181. D(H 24,C 3,C 2,C 19) -59.05 0.000009 -0.20 -59.25 182. D(H 24,C 3,C 2,C 4) 61.19 -0.000028 -0.22 60.97 183. D(H 23,C 3,C 2,C 4) -178.42 -0.000029 -0.20 -178.62 184. D(H 23,C 3,C 2,C 1) -56.00 0.000017 -0.17 -56.16 185. D(H 24,C 3,C 2,C 1) -176.39 0.000019 -0.19 -176.58 186. D(H 23,C 3,C 2,C 19) 61.35 0.000008 -0.18 61.17 187. D(H 26,C 4,C 2,C 19) 175.92 -0.000023 0.05 175.97 188. D(C 5,C 4,C 2,C 1) 172.77 -0.000022 -0.03 172.74 189. D(H 26,C 4,C 2,C 3) 54.22 -0.000034 0.05 54.27 190. D(H 26,C 4,C 2,C 1) -65.56 -0.000028 0.05 -65.51 191. D(C 5,C 4,C 2,C 19) 54.26 -0.000017 -0.04 54.22 192. D(C 5,C 4,C 2,C 3) -67.44 -0.000028 -0.04 -67.48 193. D(H 28,C 5,C 4,H 27) -57.56 0.000006 -0.06 -57.63 194. D(H 28,C 5,C 4,H 26) 58.18 0.000003 -0.06 58.12 195. D(C 6,C 5,C 4,H 27) 64.66 0.000008 -0.11 64.55 196. D(H 28,C 5,C 4,C 2) -179.50 0.000006 -0.04 -179.53 197. D(C 6,C 5,C 4,H 26) -179.60 0.000005 -0.10 -179.71 198. D(C 6,C 5,C 4,C 2) -57.28 0.000008 -0.08 -57.36 199. D(C 8,C 6,C 5,C 4) 176.83 0.000035 -1.36 175.46 200. D(C 7,C 6,C 5,H 29) 168.89 0.000019 0.07 168.96 201. D(C 7,C 6,C 5,C 4) -69.52 0.000024 0.10 -69.42 202. D(C 7,C 6,C 5,H 28) 51.95 0.000012 0.11 52.06 203. D(C 8,C 6,C 5,H 29) 55.23 0.000029 -1.39 53.84 204. D(C 8,C 6,C 5,H 28) -61.71 0.000023 -1.35 -63.06 205. D(H 31,C 7,C 6,C 8) -47.85 -0.000011 -2.34 -50.19 206. D(H 31,C 7,C 6,C 5) -168.27 -0.000005 -2.45 -170.72 207. D(H 30,C 7,C 6,C 18) -168.66 0.000092 -2.58 -171.25 208. D(H 30,C 7,C 6,C 8) 73.70 -0.000002 -2.65 71.04 209. D(H 31,C 7,C 6,C 18) 69.79 0.000082 -2.27 67.52 210. D(H 30,C 7,C 6,C 5) -46.72 0.000004 -2.76 -49.49 211. D(C 15,C 8,C 6,C 7) 89.52 -0.000057 -2.16 87.36 212. D(C 15,C 8,C 6,C 5) -152.14 0.000037 -1.44 -153.57 213. D(C 9,C 8,C 6,C 18) 148.06 -0.000088 -0.58 147.49 214. D(C 9,C 8,C 6,C 7) -92.98 -0.000121 -0.05 -93.03 215. D(C 9,C 8,C 6,C 5) 25.37 -0.000027 0.67 26.04 216. D(C 15,C 8,C 6,C 18) -29.44 -0.000024 -2.68 -32.13 217. D(H 33,C 9,C 8,H 45) -163.75 -0.000085 -1.17 -164.91 218. D(H 33,C 9,C 8,C 15) -114.19 0.000001 3.35 -110.83 219. D(H 33,C 9,C 8,C 6) 68.31 0.000067 1.29 69.61 220. D(C 10,C 9,C 8,H 45) -42.32 -0.000005 -1.64 -43.96 221. D(C 10,C 9,C 8,C 15) 7.24 0.000080 2.88 10.12 222. D(C 10,C 9,C 8,C 6) -170.25 0.000146 0.82 -169.44 223. D(H 35,C 10,C 9,H 33) -165.25 0.000002 0.50 -164.75 224. D(H 35,C 10,C 9,C 8) 77.45 -0.000066 1.15 78.60 225. D(C 11,C 10,C 9,H 34) -170.33 -0.000038 0.44 -169.89 226. D(C 11,C 10,C 9,H 33) 72.93 -0.000021 0.29 73.21 227. D(C 11,C 10,C 9,C 8) -44.37 -0.000089 0.93 -43.44 228. D(H 35,C 10,C 9,H 34) -48.50 -0.000015 0.65 -47.85 229. D(H 37,C 11,C 10,H 35) -178.59 -0.000002 -1.19 -179.78 230. D(H 37,C 11,C 10,C 9) -57.52 0.000002 -0.98 -58.50 231. D(H 37,C 11,C 10,H 36) 63.51 0.000007 -0.96 62.55 232. D(C 12,C 11,C 10,H 36) -175.34 0.000058 -0.95 -176.29 233. D(C 12,C 11,C 10,H 35) -57.44 0.000049 -1.18 -58.63 234. D(C 12,C 11,C 10,C 9) 63.63 0.000054 -0.97 62.66 235. D(C 14,C 12,C 11,H 38) -45.02 0.000186 -2.36 -47.38 236. D(C 14,C 12,C 11,H 37) -160.66 0.000211 -2.32 -162.98 237. D(C 14,C 12,C 11,C 10) 78.28 0.000114 -2.47 75.81 238. D(C 13,C 12,C 11,H 38) 73.42 -0.000136 -2.17 71.26 239. D(C 13,C 12,C 11,H 37) -42.21 -0.000111 -2.13 -44.34 240. D(C 13,C 12,C 11,C 10) -163.28 -0.000208 -2.28 -165.55 241. D(H 40,C 13,C 12,C 15) -52.09 0.000175 -2.29 -54.38 242. D(H 40,C 13,C 12,C 14) -171.79 -0.000153 -2.02 -173.81 243. D(H 40,C 13,C 12,C 11) 68.74 0.000177 -2.40 66.34 244. D(H 39,C 13,C 12,C 15) 71.01 0.000252 -2.35 68.66 245. D(H 39,C 13,C 12,C 14) -48.69 -0.000076 -2.08 -50.77 246. D(H 39,C 13,C 12,C 11) -168.16 0.000254 -2.46 -170.62 247. D(H 43,C 14,C 12,C 15) 66.48 -0.000129 -0.38 66.10 248. D(H 43,C 14,C 12,C 13) -173.46 0.000285 -0.81 -174.26 249. D(H 43,C 14,C 12,C 11) -55.69 -0.000075 -0.44 -56.13 250. D(H 42,C 14,C 12,C 15) -55.22 -0.000202 -0.34 -55.56 251. D(H 42,C 14,C 12,C 13) 64.85 0.000212 -0.77 64.08 252. D(H 42,C 14,C 12,C 11) -177.39 -0.000148 -0.40 -177.79 253. D(C 16,C 15,C 12,C 14) 79.03 0.000012 2.32 81.35 254. D(C 16,C 15,C 12,C 13) -40.27 -0.000142 2.60 -37.67 255. D(C 8,C 15,C 12,C 14) -116.92 0.000126 6.10 -110.82 256. D(C 8,C 15,C 12,C 13) 123.78 -0.000027 6.38 130.15 257. D(C 8,C 15,C 12,C 11) 4.93 0.000027 6.34 11.26 258. D(C 16,C 15,C 8,H 45) -98.76 0.000112 2.03 -96.73 259. D(C 16,C 15,C 8,C 9) 176.49 0.000106 -2.80 173.69 260. D(C 16,C 15,C 8,C 6) -6.04 0.000037 -0.67 -6.71 261. D(C 16,C 15,C 12,C 11) -159.12 -0.000088 2.56 -156.56 262. D(C 12,C 15,C 8,H 45) 98.00 -0.000093 -1.97 96.03 263. D(C 12,C 15,C 8,C 9) 13.25 -0.000099 -6.80 6.45 264. D(C 12,C 15,C 8,C 6) -169.28 -0.000168 -4.67 -173.95 265. D(H 46,C 16,C 15,H 45) 59.37 -0.000081 12.58 71.96 266. D(H 46,C 16,C 15,C 12) -58.06 -0.000079 10.87 -47.19 267. D(H 46,C 16,C 15,C 8) 137.72 -0.000190 7.01 144.73 268. D(C 17,C 16,C 15,H 45) -65.60 -0.000108 11.44 -54.16 269. D(C 17,C 16,C 15,C 12) 176.96 -0.000106 9.73 186.70 270. D(C 17,C 16,C 15,C 8) 12.74 -0.000217 5.87 18.62 271. D(H 48,C 17,C 16,H 47) 17.63 0.000398 -8.39 9.24 272. D(H 48,C 17,C 16,H 46) 133.50 0.000307 -8.07 125.43 273. D(H 48,C 17,C 16,C 15) -103.73 0.000298 -7.13 -110.86 274. D(C 18,C 17,C 16,H 47) 139.01 0.000463 -8.39 130.62 275. D(C 18,C 17,C 16,H 46) -105.12 0.000372 -8.08 -113.20 276. D(C 18,C 17,C 16,C 15) 17.65 0.000362 -7.13 10.51 277. D(C 19,C 18,C 17,H 49) 58.74 -0.000213 3.33 62.07 278. D(C 19,C 18,C 17,H 48) -56.19 -0.000095 3.47 -52.72 279. D(C 19,C 18,C 17,C 16) -178.50 -0.000238 3.62 -174.88 280. D(C 6,C 18,C 17,H 49) -176.13 -0.000233 3.56 -172.57 281. D(C 6,C 18,C 17,H 48) 68.93 -0.000114 3.71 72.64 282. D(C 6,C 18,C 17,C 16) -53.37 -0.000257 3.85 -49.52 283. D(C 19,C 18,C 6,C 8) -176.56 -0.000005 1.25 -175.31 284. D(C 19,C 18,C 6,C 7) 70.56 0.000018 -0.11 70.44 285. D(C 19,C 18,C 6,C 5) -51.76 -0.000023 -0.16 -51.91 286. D(C 17,C 18,C 6,C 8) 59.12 0.000100 1.22 60.34 287. D(C 17,C 18,C 6,C 7) -53.77 0.000123 -0.14 -53.91 288. D(C 17,C 18,C 6,C 5) -176.08 0.000082 -0.18 -176.26 289. D(C 2,C 19,C 18,H 50) -62.65 0.000014 0.31 -62.34 290. D(C 2,C 19,C 18,C 17) 178.38 -0.000092 0.61 178.99 291. D(C 2,C 19,C 18,C 6) 53.94 0.000110 0.19 54.14 292. D(H 51,C 19,C 2,C 4) 69.41 0.000014 -0.15 69.26 293. D(H 51,C 19,C 2,C 3) -168.71 0.000001 -0.14 -168.85 294. D(H 51,C 19,C 2,C 1) -51.64 -0.000024 -0.17 -51.82 295. D(C 18,C 19,C 2,C 4) -53.31 -0.000006 -0.00 -53.31 296. D(C 18,C 19,C 2,C 3) 68.57 -0.000019 0.01 68.58 297. D(H 51,C 19,C 18,C 6) -68.52 0.000097 0.33 -68.19 298. D(C 18,C 19,C 2,C 1) -174.36 -0.000043 -0.03 -174.39 299. D(H 51,C 19,C 18,H 50) 174.89 0.000001 0.45 175.33 300. D(H 51,C 19,C 18,C 17) 55.92 -0.000105 0.75 56.67 301. D(C 8,H 45,C 15,C 16) 117.61 -0.000154 -0.79 116.82 302. D(C 8,H 45,C 15,C 12) -118.80 0.000162 0.28 -118.52 303. D(C 15,H 45,C 8,C 9) 116.40 0.000079 -1.76 114.64 304. D(C 15,H 45,C 8,C 6) -111.55 -0.000079 -2.34 -113.89 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 8.280 %) Internal coordinates : 0.000 s ( 0.182 %) B/P matrices and projection : 0.012 s (43.764 %) Hessian update/contruction : 0.002 s ( 6.143 %) Making the step : 0.007 s (27.298 %) Converting the step to Cartesian: 0.001 s ( 3.146 %) Storing new data : 0.000 s ( 0.174 %) Checking convergence : 0.000 s ( 0.171 %) Final printing : 0.003 s (10.824 %) Total time : 0.027 s Time for energy+gradient : 78.079 s Time for complete geometry iter : 78.307 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 45 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.436865 -0.182024 -1.586060 C 4.558651 -1.029931 -1.054295 C 3.297052 -0.681713 -0.293624 C 3.479980 -1.184289 1.148923 C 3.013250 0.825370 -0.319845 C 1.658684 1.191443 0.285606 C 0.481955 0.477564 -0.411296 C 0.289564 1.034895 -1.845496 C -0.846968 0.757642 0.262249 C -1.024721 2.023353 1.037660 C -2.291661 2.099648 1.877667 C -3.477516 1.578433 1.085617 C -3.329400 0.097120 0.704300 C -4.374174 -0.217470 -0.378288 C -3.596857 -0.804612 1.921867 C -1.905184 -0.188199 0.156723 C -1.772379 -1.402969 -0.746494 C -0.349301 -1.798574 -1.172581 C 0.742417 -1.053920 -0.414518 C 2.120647 -1.405114 -0.977982 H 5.319408 0.902246 -1.528170 H 6.324754 -0.550983 -2.101570 H 4.747576 -2.107115 -1.141427 H 3.707247 -2.260457 1.154719 H 2.586650 -1.031081 1.772415 H 4.320561 -0.662282 1.627588 H 3.802645 1.363662 0.226371 H 3.060492 1.182515 -1.361258 H 1.526543 2.281683 0.222523 H 1.655937 0.930159 1.357060 H 0.261664 2.133635 -1.834908 H -0.634448 0.671879 -2.316946 H 1.133163 0.730106 -2.478124 H -1.026582 2.802994 0.249399 H -0.126420 2.223138 1.634598 H -2.154197 1.517967 2.803154 H -2.452955 3.138710 2.191819 H -3.586985 2.176672 0.164800 H -4.412290 1.699597 1.651232 H -4.447514 -1.292107 -0.591018 H -4.166888 0.319724 -1.315635 H -5.356060 0.115601 -0.014319 H -3.456985 -1.868053 1.680413 H -2.944874 -0.558619 2.773344 H -4.637473 -0.676921 2.250731 H -1.183060 -0.380757 1.125202 H -2.294206 -2.232837 -0.248146 H -2.376793 -1.176751 -1.635643 H -0.216526 -1.606137 -2.246810 H -0.206568 -2.879442 -1.041381 H 0.722154 -1.372585 0.645192 H 2.141626 -1.175044 -2.056697 H 2.259501 -2.495766 -0.898644 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.274185 -0.343976 -2.997219 1 C 6.0000 0 12.011 8.614601 -1.946288 -1.992329 2 C 6.0000 0 12.011 6.230525 -1.288251 -0.554869 3 C 6.0000 0 12.011 6.576209 -2.237982 2.171150 4 C 6.0000 0 12.011 5.694217 1.559724 -0.604420 5 C 6.0000 0 12.011 3.134459 2.251501 0.539717 6 C 6.0000 0 12.011 0.910763 0.902466 -0.777237 7 C 6.0000 0 12.011 0.547197 1.955667 -3.487481 8 C 6.0000 0 12.011 -1.600538 1.431736 0.495578 9 C 6.0000 0 12.011 -1.936442 3.823582 1.960892 10 C 6.0000 0 12.011 -4.330611 3.967760 3.548276 11 C 6.0000 0 12.011 -6.571553 2.982806 2.051520 12 C 6.0000 0 12.011 -6.291654 0.183530 1.330934 13 C 6.0000 0 12.011 -8.265991 -0.410958 -0.714861 14 C 6.0000 0 12.011 -6.797074 -1.520497 3.631803 15 C 6.0000 0 12.011 -3.600277 -0.355645 0.296164 16 C 6.0000 0 12.011 -3.349312 -2.651228 -1.410668 17 C 6.0000 0 12.011 -0.660083 -3.398813 -2.215857 18 C 6.0000 0 12.011 1.402966 -1.991621 -0.783325 19 C 6.0000 0 12.011 4.007441 -2.655281 -1.848117 20 H 1.0000 0 1.008 10.052225 1.704997 -2.887822 21 H 1.0000 0 1.008 11.952052 -1.041206 -3.971391 22 H 1.0000 0 1.008 8.971619 -3.981870 -2.156984 23 H 1.0000 0 1.008 7.005682 -4.271645 2.182102 24 H 1.0000 0 1.008 4.888061 -1.948461 3.349378 25 H 1.0000 0 1.008 8.164677 -1.251531 3.075695 26 H 1.0000 0 1.008 7.185958 2.576949 0.427780 27 H 1.0000 0 1.008 5.783492 2.234630 -2.572405 28 H 1.0000 0 1.008 2.884748 4.311755 0.420507 29 H 1.0000 0 1.008 3.129267 1.757746 2.564473 30 H 1.0000 0 1.008 0.494472 4.031985 -3.467473 31 H 1.0000 0 1.008 -1.198933 1.269667 -4.378393 32 H 1.0000 0 1.008 2.141368 1.379700 -4.682975 33 H 1.0000 0 1.008 -1.939959 5.296891 0.471296 34 H 1.0000 0 1.008 -0.238899 4.201122 3.088943 35 H 1.0000 0 1.008 -4.070843 2.868543 5.297193 36 H 1.0000 0 1.008 -4.635413 5.931302 4.141937 37 H 1.0000 0 1.008 -6.778419 4.113313 0.311428 38 H 1.0000 0 1.008 -8.338021 3.211774 3.120377 39 H 1.0000 0 1.008 -8.404584 -2.441728 -1.116863 40 H 1.0000 0 1.008 -7.874278 0.604190 -2.486190 41 H 1.0000 0 1.008 -10.121487 0.218454 -0.027060 42 H 1.0000 0 1.008 -6.532754 -3.530108 3.175521 43 H 1.0000 0 1.008 -5.565004 -1.055637 5.240860 44 H 1.0000 0 1.008 -8.763553 -1.279195 4.253266 45 H 1.0000 0 1.008 -2.235659 -0.719527 2.126325 46 H 1.0000 0 1.008 -4.335421 -4.219450 -0.468929 47 H 1.0000 0 1.008 -4.491488 -2.223738 -3.090918 48 H 1.0000 0 1.008 -0.409174 -3.035159 -4.245856 49 H 1.0000 0 1.008 -0.390356 -5.441357 -1.967925 50 H 1.0000 0 1.008 1.364674 -2.593810 1.219236 51 H 1.0000 0 1.008 4.047086 -2.220511 -3.886594 52 H 1.0000 0 1.008 4.269837 -4.716315 -1.698191 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331533194606 0.00000000 0.00000000 C 2 1 0 1.513773053849 127.14798217 0.00000000 C 3 2 1 1.538501514333 107.27286475 244.74396345 C 3 2 1 1.533796485764 111.81710457 6.71191709 C 5 3 2 1.528210576719 113.11675992 172.74172057 C 6 5 3 1.542720845253 112.72296914 302.63411009 C 7 6 5 1.550664212624 110.25068973 290.57087480 C 7 6 5 1.515962808716 112.48572251 175.44000836 C 9 7 6 1.494951711501 119.41337191 26.03139843 C 10 9 7 1.522028130961 115.32029455 190.53680501 C 11 10 9 1.518308535389 110.18312268 316.54830543 C 12 11 10 1.536759651335 112.64772341 62.62140992 C 13 12 11 1.537047829647 107.85077322 194.48389131 C 13 12 11 1.538546390608 110.59915054 75.83961718 C 9 7 6 1.423226433553 119.74040588 206.42702063 C 16 9 7 1.519573756373 120.68786921 353.28795752 C 17 16 9 1.537272402227 116.83190561 18.64690236 C 18 17 16 1.523488961042 113.55691985 10.50258779 C 19 18 17 1.529818543904 110.49379397 185.11463224 H 1 2 3 1.092148571882 122.69013691 359.42595683 H 1 2 3 1.090975226408 120.67218538 178.97631605 H 2 1 3 1.097090917451 118.68140597 181.25706472 H 4 3 2 1.099919111071 110.43350008 303.83842440 H 4 3 2 1.100114739372 112.91464339 183.42178141 H 4 3 2 1.099176006489 110.12730635 62.68379381 H 5 3 2 1.100570717382 109.83930864 294.48998848 H 5 3 2 1.101964166474 109.06725141 50.55479926 H 6 5 3 1.100028649755 108.73355505 180.45954115 H 6 5 3 1.102855920040 109.29058670 64.13931021 H 8 7 6 1.099145186577 110.70285640 310.49691004 H 8 7 6 1.099019812245 112.47934921 189.26670859 H 8 7 6 1.097621948746 109.74989424 69.14578621 H 10 9 7 1.108692282023 103.10866986 69.58891652 H 10 9 7 1.096902552480 109.82227496 318.00008245 H 11 10 9 1.101714175096 109.46872343 78.58478850 H 11 10 9 1.097431762238 109.13471257 194.33751136 H 12 11 10 1.103529224245 109.06679061 301.49792091 H 12 11 10 1.099274216527 110.97167010 184.38907468 H 14 13 12 1.097942455923 112.46985548 189.33745427 H 14 13 12 1.100074486311 111.84617149 66.29541480 H 14 13 12 1.098867459617 108.18225975 307.94908570 H 15 13 12 1.099440383113 111.77659395 182.26060533 H 15 13 12 1.100275749587 112.23340283 303.92183142 H 15 13 12 1.098789258879 109.47400048 63.42176284 H 16 9 7 1.223312560197 66.85868603 90.01086093 H 17 16 9 1.099696736488 107.00386303 144.73837264 H 17 16 9 1.098670690341 105.56644802 256.36760087 H 18 17 16 1.099376950482 109.72991069 249.14410464 H 18 17 16 1.098117174997 109.90785861 133.12161978 H 19 18 17 1.106771093868 108.81870417 67.13363287 H 20 19 18 1.103176744601 109.23295284 56.64241047 H 20 19 18 1.102314621934 108.30716906 301.71533078 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.516233076032 0.00000000 0.00000000 C 2 1 0 2.860616500684 127.14798217 0.00000000 C 3 2 1 2.907346518713 107.27286475 244.74396345 C 3 2 1 2.898455303264 111.81710457 6.71191709 C 5 3 2 2.887899464960 113.11675992 172.74172057 C 6 5 3 2.915319898620 112.72296914 302.63411009 C 7 6 5 2.930330687532 110.25068973 290.57087480 C 7 6 5 2.864754537684 112.48572251 175.44000836 C 9 7 6 2.825049318174 119.41337191 26.03139843 C 10 9 7 2.876216335641 115.32029455 190.53680501 C 11 10 9 2.869187318680 110.18312268 316.54830543 C 12 11 10 2.904054874684 112.64772341 62.62140992 C 13 12 11 2.904599452772 107.85077322 194.48389131 C 13 12 11 2.907431322582 110.59915054 75.83961718 C 9 7 6 2.689508185973 119.74040588 206.42702063 C 16 9 7 2.871578239839 120.68786921 353.28795752 C 17 16 9 2.905023833444 116.83190561 18.64690236 C 18 17 16 2.878976904421 113.55691985 10.50258779 C 19 18 17 2.890938082573 110.49379397 185.11463224 H 1 2 3 2.063861698411 122.69013691 359.42595683 H 1 2 3 2.061644396805 120.67218538 178.97631605 H 2 1 3 2.073201377995 118.68140597 181.25706472 H 4 3 2 2.078545889390 110.43350008 303.83842440 H 4 3 2 2.078915573303 112.91464339 183.42178141 H 4 3 2 2.077141625242 110.12730635 62.68379381 H 5 3 2 2.079777246865 109.83930864 294.48998848 H 5 3 2 2.082410484030 109.06725141 50.55479926 H 6 5 3 2.078752887504 108.73355505 180.45954115 H 6 5 3 2.084095654049 109.29058670 64.13931021 H 8 7 6 2.077083384048 110.70285640 310.49691004 H 8 7 6 2.076846460897 112.47934921 189.26670859 H 8 7 6 2.074204881711 109.74989424 69.14578621 H 10 9 7 2.095124779817 103.10866986 69.58891652 H 10 9 7 2.072845419786 109.82227496 318.00008245 H 11 10 9 2.081938068791 109.46872343 78.58478850 H 11 10 9 2.073845481295 109.13471257 194.33751136 H 12 11 10 2.085368014602 109.06679061 301.49792091 H 12 11 10 2.077327215317 110.97167010 184.38907468 H 14 13 12 2.074810552499 112.46985548 189.33745427 H 14 13 12 2.078839506042 111.84617149 66.29541480 H 14 13 12 2.076558556155 108.18225975 307.94908570 H 15 13 12 2.077641224657 111.77659395 182.26060533 H 15 13 12 2.079219838515 112.23340283 303.92183142 H 15 13 12 2.076410778175 109.47400048 63.42176284 H 16 9 7 2.311725714958 66.85868603 90.01086093 H 17 16 9 2.078125662329 107.00386303 144.73837264 H 17 16 9 2.076186716111 105.56644802 256.36760087 H 18 17 16 2.077521354356 109.72991069 249.14410464 H 18 17 16 2.075140723699 109.90785861 133.12161978 H 19 18 17 2.091494260350 108.81870417 67.13363287 H 20 19 18 2.084701924607 109.23295284 56.64241047 H 20 19 18 2.083072748872 108.30716906 301.71533078 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19190 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43644 la=0 lb=0: 6680 shell pairs la=1 lb=0: 7310 shell pairs la=1 lb=1: 2055 shell pairs la=2 lb=0: 1944 shell pairs la=2 lb=1: 1059 shell pairs la=2 lb=2: 142 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1737.527716740405 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.629e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554373 Total number of batches ... 8689 Average number of points per batch ... 63 Average number of grid points per atom ... 10460 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57791 Total number of batches ... 483 Average number of points per batch ... 119 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124927 Total number of batches ... 1001 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243037 Total number of batches ... 1927 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7595712182567240 0.00e+00 2.37e-04 7.87e-03 2.85e-02 0.700 7.3 2 -780.7633546663880679 -3.78e-03 2.09e-04 7.17e-03 2.30e-02 0.700 2.8 ***Turning on AO-DIIS*** 3 -780.7664680514974407 -3.11e-03 1.82e-04 6.50e-03 1.79e-02 0.700 2.8 4 -780.7688831009711521 -2.42e-03 4.72e-04 1.68e-02 1.32e-02 0.000 2.7 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7755594303005182 -6.68e-03 4.57e-05 1.67e-03 1.31e-03 3.0 *** Restarting incremental Fock matrix formation *** 6 -780.7755992732616050 -3.98e-05 3.16e-05 1.03e-03 3.62e-04 7.3 7 -780.7756105119985932 -1.12e-05 2.02e-05 7.91e-04 1.22e-04 4.4 8 -780.7756117882106537 -1.28e-06 6.50e-06 3.58e-04 4.70e-05 4.2 9 -780.7756121787604116 -3.91e-07 1.95e-06 9.99e-05 1.23e-05 3.6 10 -780.7756122151256477 -3.64e-08 4.78e-07 1.51e-05 3.63e-06 3.0 11 -780.7756122172374944 -2.11e-09 2.33e-07 9.01e-06 3.03e-06 2.3 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 11 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.963 sec) Old exchange energy : -62.124754679 Eh New exchange energy : -62.124762485 Eh Exchange energy change after final integration : -0.000007806 Eh Total energy after final integration : -780.775620023 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77562002342586 Eh -21245.98475 eV Components: Nuclear Repulsion : 1737.52771674040537 Eh 47280.53287 eV Electronic Energy : -2518.30332895764286 Eh -68526.51740 eV One Electron Energy: -4484.03893866696035 Eh -122016.90274 eV Two Electron Energy: 1965.73560970931749 Eh 53490.38534 eV Virial components: Potential Energy : -1551.97266241925558 Eh -42231.32314 eV Kinetic Energy : 771.19704239582973 Eh 20985.33840 eV Virial Ratio : 2.01242040244065 DFT components: N(Alpha) : 75.999994142567 electrons N(Beta) : 75.999994142567 electrons N(Total) : 151.999988285135 electrons E(XC) : -58.015414517852 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.1118e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 9.0109e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.3304e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.3081e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.0259e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.5871e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 53 sec Finished LeanSCF after 56.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 106.6 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1605, 0.0104, -0.0547) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.775620023426 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.3 sec) XC gradient ... done ( 5.2 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000053236 0.000026251 0.000120342 2 C : -0.000059610 -0.000003825 -0.000090402 3 C : 0.000083775 -0.000097659 0.000060893 4 C : 0.000059656 0.000044288 0.000011662 5 C : -0.000013450 0.000115462 -0.000050754 6 C : 0.000061212 -0.000070729 -0.000048896 7 C : -0.000170123 -0.000190490 -0.000080964 8 C : 0.000035200 -0.000179003 0.000137595 9 C : -0.000679949 0.000231144 -0.000130701 10 C : 0.000052146 -0.000061717 -0.000032500 11 C : -0.000102525 -0.000125737 0.000129451 12 C : -0.000117556 -0.000103272 -0.000228324 13 C : 0.000446715 -0.000312774 0.000382225 14 C : -0.000246384 0.000305228 0.000168110 15 C : -0.000449975 -0.000032878 0.000019107 16 C : 0.001023933 0.000772340 0.000005177 17 C : -0.000832734 0.000620775 -0.000315575 18 C : 0.000144365 0.000038726 -0.000451859 19 C : -0.000293455 -0.000437949 0.000721945 20 C : -0.000020683 -0.000045055 0.000067993 21 H : -0.000007644 -0.000003527 -0.000008507 22 H : 0.000004327 0.000001918 0.000003467 23 H : -0.000048672 -0.000012761 -0.000063674 24 H : 0.000003493 0.000008513 0.000004507 25 H : -0.000017153 0.000022566 -0.000024684 26 H : 0.000003980 0.000006584 0.000000794 27 H : 0.000007386 -0.000001477 0.000008311 28 H : -0.000009351 0.000028464 0.000014407 29 H : 0.000048777 -0.000036167 -0.000037120 30 H : 0.000089823 -0.000044037 -0.000005988 31 H : 0.000114838 0.000004708 -0.000103297 32 H : -0.000068083 -0.000012630 0.000119814 33 H : 0.000062343 0.000099764 0.000037149 34 H : -0.000011750 -0.000000445 -0.000147000 35 H : -0.000131118 0.000094869 -0.000082413 36 H : 0.000091019 0.000004067 -0.000010790 37 H : -0.000036999 -0.000026895 0.000048451 38 H : -0.000070490 -0.000011021 -0.000036188 39 H : -0.000003767 -0.000092108 -0.000020235 40 H : 0.000217370 -0.000264758 0.000158361 41 H : 0.000067248 -0.000029501 -0.000011610 42 H : 0.000020997 0.000082357 0.000064625 43 H : -0.000174919 0.000152245 0.000193582 44 H : -0.000093279 -0.000061621 0.000073745 45 H : 0.000036048 -0.000089008 0.000130194 46 H : 0.000260133 -0.000560269 -0.001313358 47 H : -0.000551824 0.000231113 0.000617058 48 H : 0.000765214 -0.000503259 0.000091588 49 H : 0.000252619 0.000414811 0.000090408 50 H : 0.000247528 0.000047979 -0.000221046 51 H : -0.000040687 0.000041194 -0.000005927 52 H : 0.000010589 -0.000000181 0.000011982 53 H : -0.000011790 0.000015387 0.000028867 Difference to translation invariance: : -0.0000000001 0.0000000000 0.0000000001 Difference to rotation invariance: : -0.0002745196 -0.0003044698 0.0003994924 Norm of the Cartesian gradient ... 0.0031728357 RMS gradient ... 0.0002516222 MAX gradient ... 0.0013133578 ------- TIMINGS ------- Total SCF gradient time .... 23.364 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.149 sec ( 0.6%) RI-J Coulomb gradient .... 0.691 sec ( 3.0%) COSX gradient .... 17.336 sec ( 74.2%) XC gradient .... 5.186 sec ( 22.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.0 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.775620023 Eh Current gradient norm .... 0.003172836 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.002193458 0.001074894 0.002318009 0.002864775 0.003243703 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00219346 and components: 1. 0.00001675 2. -0.00036140 3. 0.00051648 4. 0.00033595 5. 0.00194011 6. 0.00253146 7. -0.02028611 8. 0.04740257 9. 0.03091675 10. 0.00099903 11. -0.00179230 12. -0.00043079 13. 0.00516774 14. 0.00447635 15. -0.03656770 16. -0.03111868 17. -0.01773064 18. -0.00952480 19. -0.00166569 20. -0.00651842 21. -0.00214369 22. 0.00143570 23. -0.00001099 24. 0.00004528 25. 0.00013964 26. 0.00015104 27. -0.00001160 28. -0.00010769 29. 0.00017436 30. -0.00043194 31. -0.00080002 32. 0.00134353 33. 0.00108122 34. -0.00053794 35. -0.00105000 36. -0.00602216 37. -0.00541228 38. 0.00025580 39. 0.00018752 40. -0.00078316 41. -0.00000560 42. -0.00018897 43. -0.00071580 44. -0.00046718 45. -0.00118947 46. -0.00034645 47. -0.00011172 48. 0.15063231 49. -0.47072751 50. 0.00303117 51. 0.00059469 52. -0.00000807 53. 0.00030924 54. 0.00277285 55. -0.00070822 56. 0.00003329 57. 0.00031604 58. 0.00011511 59. -0.00042604 60. -0.00051679 61. 0.00035523 62. 0.00013135 63. 0.00349099 64. -0.00248720 65. 0.00113717 66. -0.00126450 67. -0.00136152 68. 0.00048320 69. -0.00089314 70. -0.00004653 71. 0.00108785 72. 0.00082322 73. -0.00079323 74. -0.00016973 75. 0.00053590 76. -0.00034007 77. 0.00570461 78. -0.00194417 79. -0.00338655 80. -0.00100907 81. 0.00033285 82. -0.00303711 83. -0.00646222 84. 0.00510238 85. 0.00395356 86. 0.00028026 87. -0.01754597 88. 0.00866576 89. -0.00441905 90. 0.03612157 91. -0.01791888 92. -0.00122254 93. -0.01034294 94. 0.02106540 95. -0.00579941 96. -0.00902284 97. 0.00216984 98. 0.00155122 99. -0.00168241 100. 0.15107224 101. 0.02053331 102. -0.07988757 103. -0.01242191 104. 0.01719587 105. -0.01063449 106. -0.01790257 107. 0.02104297 108. 0.00584183 109. -0.00328768 110. 0.00977910 111. 0.00664097 112. -0.00406030 113. -0.00207437 114. 0.00046115 115. -0.00075638 116. -0.00046632 117. 0.00194378 118. 0.00165216 119. -0.00437373 120. -0.00093172 121. -0.00301210 122. 0.00465907 123. 0.00444370 124. -0.00115133 125. 0.01048067 126. -0.01785724 127. 0.00380576 128. -0.00034933 129. 0.00162728 130. 0.00012228 131. -0.00512386 132. 0.00234373 133. 0.00112317 134. -0.00013526 135. -0.00054543 136. -0.00010448 137. -0.00750812 138. 0.00243797 139. 0.00095577 140. 0.00463221 141. -0.00015745 142. 0.01534486 143. 0.04640547 144. -0.25933804 145. 0.01455238 146. 0.02519971 147. -0.00088701 148. -0.00329268 149. 0.01543431 150. -0.01251329 151. -0.00228872 152. 0.00327329 153. -0.02460105 154. 0.00944449 155. -0.00842619 156. 0.01463489 157. 0.00436068 158. 0.00647097 159. -0.00415107 160. -0.00692849 161. -0.01152965 162. 0.00191244 163. 0.01481065 164. 0.00444190 165. 0.00137397 166. 0.00342549 167. -0.00194853 168. 0.00267113 169. 0.00463754 170. -0.00938400 171. 0.10826581 172. -0.00043241 173. -0.00134355 174. 0.00027815 175. -0.00205412 176. 0.00978741 177. 0.00501776 178. 0.01181694 179. 0.00656538 180. 0.00823979 181. -0.00648533 182. -0.00464283 183. -0.00278139 184. -0.00371768 185. -0.00557913 186. -0.00462389 187. -0.01443314 188. -0.01414606 189. -0.01346779 190. -0.01093904 191. -0.01764016 192. -0.01667481 193. 0.00860459 194. 0.00586653 195. 0.00252682 196. 0.00759166 197. -0.00021124 198. 0.00151390 199. -0.01196835 200. 0.01426071 201. 0.02148540 202. 0.01140483 203. -0.01919305 204. -0.02204892 205. -0.01475864 206. -0.01291155 207. -0.00783169 208. -0.02700926 209. 0.00441893 210. -0.02516217 211. 0.02350878 212. 0.03542048 213. 0.08132262 214. 0.10913311 215. 0.12104481 216. -0.00430171 217. -0.04767799 218. 0.13756983 219. 0.05305569 220. -0.05116420 221. 0.13408362 222. 0.04956949 223. -0.00880775 224. -0.01181638 225. 0.00101033 226. -0.01180822 227. -0.01481685 228. 0.00401081 229. -0.02242009 230. -0.01913419 231. -0.01674937 232. -0.01607419 233. -0.02174491 234. -0.01845901 235. -0.03597173 236. -0.03394530 237. -0.03901768 238. -0.03457493 239. -0.03254850 240. -0.03762088 241. 0.01702787 242. 0.01512942 243. 0.01067177 244. 0.02087710 245. 0.01897865 246. 0.01452100 247. -0.00853273 248. -0.02420252 249. -0.02322953 250. -0.01571645 251. -0.03138624 252. -0.03041325 253. -0.07674086 254. -0.07185872 255. 0.15919787 256. 0.16408002 257. 0.17442002 258. 0.14962356 259. 0.02603246 260. 0.11211832 261. -0.06151872 262. -0.09875350 263. -0.22234460 264. -0.13625874 265. 0.10283229 266. 0.03609895 267. -0.19992078 268. 0.10557891 269. 0.03884557 270. -0.19717416 271. 0.15498923 272. 0.16167806 273. 0.16162864 274. 0.16137231 275. 0.16806114 276. 0.16801172 277. -0.06338746 278. -0.08208464 279. -0.08417731 280. -0.04968303 281. -0.06838020 282. -0.07047288 283. 0.00138898 284. -0.04516869 285. -0.03718235 286. -0.01823272 287. -0.06479039 288. -0.05680405 289. 0.02148460 290. 0.03128050 291. 0.02204240 292. 0.01287199 293. 0.01120862 294. 0.00921991 295. 0.01245796 296. 0.01079459 297. 0.02060762 298. 0.00880588 299. 0.02004982 300. 0.02984572 301. -0.01899169 302. 0.02410727 303. -0.02537906 304. -0.08340650 Lambda that maximizes along the TS mode: 0.00006868 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00028091 step = 0.00028091 In cycle 2: lambdaN = -0.00028262 step = 0.00000171 In cycle 3: lambdaN = -0.00028262 step = 0.00000000 Lambda that minimizes along all other modes: -0.00028262 The final length of the internal step .... 0.2758 Converting the step to Cartesian space: Initial RMS(Int)= 0.0158191702 Transforming coordinates: Iter 0: RMS(Cart)= 0.0339086136 RMS(Int)= 0.3596124464 done Storing new coordinates .... done The predicted energy change is .... -0.000112384 Previously predicted energy change .... -0.000539166 Actually observed energy change .... -0.000253573 Ratio of predicted to observed change .... 0.470306019 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0002535728 0.0000050000 NO RMS gradient 0.0001804019 0.0001000000 NO MAX gradient 0.0007626341 0.0003000000 NO RMS step 0.0158191702 0.0020000000 NO MAX step 0.1234916396 0.0040000000 NO ........................................................ Max(Bonds) 0.0653 Max(Angles) 3.94 Max(Dihed) 3.85 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3315 0.000001 0.0000 1.3316 2. B(C 2,C 1) 1.5138 -0.000028 -0.0002 1.5136 3. B(C 3,C 2) 1.5385 -0.000031 0.0001 1.5386 4. B(C 4,C 2) 1.5338 0.000055 -0.0002 1.5336 5. B(C 5,C 4) 1.5282 -0.000035 0.0003 1.5285 6. B(C 6,C 5) 1.5427 0.000138 -0.0003 1.5425 7. B(C 7,C 6) 1.5507 -0.000227 -0.0027 1.5480 8. B(C 8,C 6) 1.5160 -0.000045 0.0053 1.5213 9. B(C 9,C 8) 1.4950 -0.000028 0.0048 1.4998 10. B(C 10,C 9) 1.5220 0.000144 -0.0000 1.5220 11. B(C 11,C 10) 1.5183 -0.000053 0.0001 1.5184 12. B(C 12,C 11) 1.5368 -0.000351 0.0006 1.5374 13. B(C 13,C 12) 1.5370 -0.000330 0.0011 1.5382 14. B(C 14,C 12) 1.5385 0.000467 -0.0004 1.5381 15. B(C 15,C 8) 1.4232 -0.000453 -0.0052 1.4181 16. B(C 15,C 12) 1.5523 0.000547 -0.0052 1.5471 17. B(C 16,C 15) 1.5196 -0.000384 -0.0027 1.5168 18. B(C 17,C 16) 1.5373 0.000408 -0.0009 1.5363 19. B(C 18,C 17) 1.5235 -0.000286 0.0004 1.5239 20. B(C 18,C 6) 1.5535 -0.000090 -0.0013 1.5521 21. B(C 19,C 18) 1.5298 0.000013 -0.0002 1.5297 22. B(C 19,C 2) 1.5413 -0.000012 0.0004 1.5417 23. B(H 20,C 0) 1.0921 -0.000004 -0.0000 1.0921 24. B(H 21,C 0) 1.0910 0.000002 -0.0000 1.0910 25. B(H 22,C 1) 1.0971 0.000010 -0.0000 1.0971 26. B(H 23,C 3) 1.0999 -0.000005 0.0000 1.1000 27. B(H 24,C 3) 1.1001 0.000002 -0.0001 1.1001 28. B(H 25,C 3) 1.0992 0.000004 -0.0000 1.0992 29. B(H 26,C 4) 1.1006 0.000008 0.0000 1.1006 30. B(H 27,C 4) 1.1020 -0.000005 -0.0001 1.1018 31. B(H 28,C 5) 1.1000 -0.000041 0.0001 1.1001 32. B(H 29,C 5) 1.1029 0.000005 0.0001 1.1029 33. B(H 30,C 7) 1.0991 0.000002 0.0001 1.0993 34. B(H 31,C 7) 1.0990 0.000009 -0.0002 1.0988 35. B(H 32,C 7) 1.0976 -0.000002 -0.0002 1.0975 36. B(H 33,C 9) 1.1087 0.000103 -0.0016 1.1071 37. B(H 34,C 9) 1.0969 -0.000133 0.0001 1.0970 38. B(H 35,C 10) 1.1017 0.000002 0.0002 1.1019 39. B(H 36,C 10) 1.0974 -0.000006 0.0000 1.0974 40. B(H 37,C 11) 1.1035 0.000030 -0.0001 1.1034 41. B(H 38,C 11) 1.0993 -0.000017 0.0000 1.0993 42. B(H 39,C 13) 1.0979 0.000212 -0.0004 1.0975 43. B(H 40,C 13) 1.1001 0.000009 -0.0000 1.1000 44. B(H 41,C 13) 1.0989 0.000029 -0.0000 1.0988 45. B(H 42,C 14) 1.0994 -0.000212 0.0001 1.0995 46. B(H 43,C 14) 1.1003 -0.000012 -0.0000 1.1002 47. B(H 44,C 14) 1.0988 -0.000006 -0.0000 1.0988 48. B(H 45,C 15) 1.2233 -0.000684 0.0229 1.2462 49. B(H 45,C 8) 1.4675 -0.000129 -0.0653 1.4022 0.47 50. B(H 46,C 16) 1.0997 0.000366 -0.0002 1.0995 51. B(H 47,C 16) 1.0987 -0.000597 0.0011 1.0998 52. B(H 48,C 17) 1.0994 0.000016 0.0001 1.0995 53. B(H 49,C 17) 1.0981 -0.000043 0.0001 1.0982 54. B(H 50,C 18) 1.1068 -0.000018 0.0002 1.1070 55. B(H 51,C 19) 1.1032 -0.000010 -0.0001 1.1030 56. B(H 52,C 19) 1.1023 -0.000015 0.0000 1.1023 57. A(H 20,C 0,H 21) 116.64 0.000001 -0.00 116.64 58. A(C 1,C 0,H 21) 120.67 0.000004 -0.02 120.66 59. A(C 1,C 0,H 20) 122.69 -0.000004 0.02 122.71 60. A(C 2,C 1,H 22) 114.16 0.000011 -0.05 114.11 61. A(C 0,C 1,C 2) 127.15 -0.000043 0.08 127.23 62. A(C 0,C 1,H 22) 118.68 0.000032 -0.02 118.66 63. A(C 4,C 2,C 19) 108.20 -0.000029 0.05 108.25 64. A(C 3,C 2,C 4) 111.04 -0.000003 -0.01 111.03 65. A(C 1,C 2,C 4) 111.82 0.000001 0.03 111.85 66. A(C 1,C 2,C 3) 107.27 0.000002 -0.06 107.21 67. A(C 3,C 2,C 19) 110.72 0.000014 -0.01 110.71 68. A(C 1,C 2,C 19) 107.76 0.000015 0.00 107.76 69. A(H 24,C 3,H 25) 107.94 0.000010 -0.05 107.89 70. A(H 23,C 3,H 25) 107.72 0.000009 0.01 107.72 71. A(H 23,C 3,H 24) 107.52 0.000021 0.01 107.53 72. A(C 2,C 3,H 23) 110.43 0.000020 0.01 110.44 73. A(C 2,C 3,H 25) 110.13 0.000004 -0.02 110.11 74. A(C 2,C 3,H 24) 112.91 -0.000060 0.04 112.95 75. A(C 5,C 4,H 26) 108.78 0.000051 0.06 108.84 76. A(C 2,C 4,H 27) 109.07 0.000064 -0.03 109.04 77. A(C 2,C 4,C 5) 113.12 -0.000069 0.08 113.20 78. A(C 2,C 4,H 26) 109.84 -0.000011 -0.03 109.81 79. A(C 5,C 4,H 27) 109.56 -0.000014 -0.06 109.50 80. A(H 26,C 4,H 27) 106.25 -0.000018 -0.03 106.21 81. A(C 6,C 5,H 28) 109.94 -0.000012 -0.02 109.93 82. A(C 4,C 5,C 6) 112.72 0.000081 0.03 112.75 83. A(C 4,C 5,H 28) 108.73 -0.000071 0.00 108.73 84. A(C 4,C 5,H 29) 109.29 -0.000091 0.05 109.34 85. A(C 6,C 5,H 29) 109.11 0.000060 -0.01 109.10 86. A(H 28,C 5,H 29) 106.87 0.000029 -0.06 106.81 87. A(C 5,C 6,C 18) 109.22 -0.000074 -0.15 109.07 88. A(C 7,C 6,C 18) 111.91 0.000045 0.01 111.93 89. A(C 8,C 6,C 18) 109.27 -0.000069 0.07 109.34 90. A(C 7,C 6,C 8) 103.64 0.000087 0.25 103.89 91. A(C 5,C 6,C 8) 112.49 0.000069 -0.26 112.23 92. A(C 5,C 6,C 7) 110.25 -0.000049 0.09 110.35 93. A(H 30,C 7,H 32) 107.62 -0.000150 -0.09 107.53 94. A(C 6,C 7,H 32) 109.75 -0.000005 0.21 109.96 95. A(H 30,C 7,H 31) 108.24 0.000031 -0.05 108.19 96. A(C 6,C 7,H 31) 112.48 -0.000152 -0.19 112.29 97. A(C 6,C 7,H 30) 110.70 0.000122 0.11 110.81 98. A(H 31,C 7,H 32) 107.89 0.000153 0.01 107.90 99. A(C 6,C 8,C 15) 119.74 -0.000033 -0.00 119.74 100. A(C 15,C 8,H 45) 50.04 -0.000181 2.36 52.40 101. A(C 9,C 8,H 45) 108.94 0.000437 -1.16 107.78 102. A(C 6,C 8,H 45) 108.59 -0.000477 0.68 109.26 103. A(C 6,C 8,C 9) 119.41 0.000093 -0.15 119.26 104. A(C 9,C 8,C 15) 120.85 -0.000061 0.22 121.07 105. A(C 8,C 9,C 10) 115.32 0.000085 -0.26 115.06 106. A(C 10,C 9,H 34) 111.85 -0.000034 -0.23 111.62 107. A(H 33,C 9,H 34) 105.08 -0.000064 0.25 105.34 108. A(C 8,C 9,H 34) 109.82 0.000063 -0.26 109.56 109. A(C 10,C 9,H 33) 110.84 0.000086 0.02 110.86 110. A(C 8,C 9,H 33) 103.11 -0.000156 0.56 103.67 111. A(C 9,C 10,C 11) 110.18 -0.000051 0.01 110.19 112. A(C 11,C 10,H 36) 111.07 -0.000014 -0.07 111.00 113. A(H 35,C 10,H 36) 106.13 -0.000016 -0.03 106.09 114. A(C 9,C 10,H 36) 109.13 0.000023 0.01 109.14 115. A(C 11,C 10,H 35) 110.76 0.000079 -0.04 110.72 116. A(C 9,C 10,H 35) 109.47 -0.000020 0.14 109.61 117. A(C 10,C 11,C 12) 112.65 -0.000041 0.09 112.74 118. A(H 37,C 11,H 38) 106.57 -0.000006 0.01 106.58 119. A(C 12,C 11,H 38) 108.41 -0.000128 0.00 108.42 120. A(C 10,C 11,H 38) 110.97 0.000116 0.04 111.01 121. A(C 12,C 11,H 37) 108.97 0.000055 -0.08 108.89 122. A(C 10,C 11,H 37) 109.07 0.000006 -0.07 109.00 123. A(C 11,C 12,C 14) 110.60 -0.000171 0.22 110.82 124. A(C 11,C 12,C 13) 107.85 0.000048 0.01 107.86 125. A(C 14,C 12,C 15) 109.32 0.000563 -0.06 109.26 126. A(C 13,C 12,C 15) 109.73 -0.000137 -0.42 109.31 127. A(C 11,C 12,C 15) 110.68 -0.000079 0.02 110.70 128. A(C 13,C 12,C 14) 108.62 -0.000239 0.24 108.85 129. A(H 39,C 13,H 41) 107.53 0.000206 -0.08 107.44 130. A(H 40,C 13,H 41) 107.61 0.000077 -0.07 107.54 131. A(C 12,C 13,H 41) 108.18 -0.000042 -0.09 108.09 132. A(H 39,C 13,H 40) 108.99 0.000173 0.01 109.01 133. A(C 12,C 13,H 40) 111.85 0.000056 -0.05 111.80 134. A(C 12,C 13,H 39) 112.47 -0.000444 0.26 112.73 135. A(H 43,C 14,H 44) 107.67 -0.000212 0.09 107.77 136. A(H 42,C 14,H 44) 107.37 -0.000151 0.08 107.45 137. A(C 12,C 14,H 44) 109.47 0.000140 -0.09 109.39 138. A(H 42,C 14,H 43) 108.11 -0.000127 0.07 108.18 139. A(C 12,C 14,H 43) 112.23 0.000082 -0.09 112.14 140. A(C 12,C 14,H 42) 111.78 0.000239 -0.05 111.73 141. A(C 16,C 15,H 45) 107.05 -0.000418 0.48 107.52 142. A(C 12,C 15,C 16) 115.90 -0.000221 0.43 116.33 143. A(C 12,C 15,H 45) 106.93 0.000166 0.53 107.46 144. A(C 8,C 15,H 45) 66.86 0.000229 -3.94 62.91 0.26 145. A(C 8,C 15,C 16) 120.69 0.000215 0.10 120.78 146. A(C 8,C 15,C 12) 122.27 0.000036 0.20 122.47 147. A(H 46,C 16,H 47) 105.13 0.000391 -0.26 104.87 148. A(C 15,C 16,C 17) 116.83 -0.000262 0.31 117.14 149. A(C 17,C 16,H 47) 109.75 -0.000763 0.48 110.23 150. A(C 15,C 16,H 47) 105.57 0.000643 -0.58 104.99 151. A(C 17,C 16,H 46) 111.76 0.000446 -0.33 111.43 152. A(C 15,C 16,H 46) 107.00 -0.000369 0.31 107.31 153. A(C 16,C 17,C 18) 113.56 -0.000008 0.00 113.56 154. A(C 18,C 17,H 49) 109.18 -0.000113 -0.13 109.05 155. A(C 16,C 17,H 49) 109.91 0.000128 -0.40 109.51 156. A(C 18,C 17,H 48) 108.31 -0.000150 0.47 108.78 157. A(H 48,C 17,H 49) 105.86 -0.000050 -0.04 105.83 158. A(C 16,C 17,H 48) 109.73 0.000185 0.08 109.81 159. A(C 6,C 18,C 17) 111.27 -0.000132 0.35 111.62 160. A(C 19,C 18,H 50) 107.64 0.000137 -0.15 107.49 161. A(C 17,C 18,H 50) 108.82 0.000071 -0.31 108.51 162. A(C 6,C 18,H 50) 106.19 -0.000012 -0.09 106.10 163. A(C 17,C 18,C 19) 110.49 -0.000042 0.16 110.65 164. A(C 6,C 18,C 19) 112.22 -0.000006 -0.01 112.21 165. A(H 51,C 19,H 52) 105.92 0.000035 0.04 105.96 166. A(C 18,C 19,H 52) 108.31 -0.000037 0.10 108.41 167. A(C 2,C 19,H 52) 109.65 -0.000014 -0.01 109.64 168. A(C 18,C 19,H 51) 109.23 0.000006 0.06 109.29 169. A(C 2,C 19,H 51) 108.77 -0.000065 0.06 108.83 170. A(C 2,C 19,C 18) 114.60 0.000074 -0.23 114.37 171. A(C 8,H 45,C 15) 63.10 -0.000048 1.59 64.69 172. D(H 22,C 1,C 0,H 20) -179.32 -0.000006 0.07 -179.25 173. D(C 2,C 1,C 0,H 21) 178.98 -0.000007 0.13 179.10 174. D(H 22,C 1,C 0,H 21) 0.23 0.000001 -0.00 0.23 175. D(C 2,C 1,C 0,H 20) -0.57 -0.000014 0.19 -0.38 176. D(C 3,C 2,C 1,C 0) -115.26 0.000084 -1.55 -116.80 177. D(C 4,C 2,C 1,H 22) -174.50 0.000075 -1.46 -175.95 178. D(C 19,C 2,C 1,C 0) 125.50 0.000058 -1.50 124.00 179. D(C 4,C 2,C 1,C 0) 6.71 0.000083 -1.58 5.13 180. D(C 3,C 2,C 1,H 22) 63.54 0.000076 -1.42 62.11 181. D(H 24,C 3,C 2,C 19) -59.25 0.000018 -0.45 -59.70 182. D(H 24,C 3,C 2,C 4) 60.97 -0.000011 -0.41 60.56 183. D(H 23,C 3,C 2,C 4) -178.61 -0.000011 -0.36 -178.97 184. D(H 23,C 3,C 2,C 1) -56.16 -0.000009 -0.36 -56.53 185. D(H 24,C 3,C 2,C 1) -176.58 -0.000009 -0.41 -176.99 186. D(H 23,C 3,C 2,C 19) 61.17 0.000018 -0.40 60.76 187. D(H 26,C 4,C 2,C 19) 175.97 -0.000025 -0.13 175.84 188. D(C 5,C 4,C 2,C 1) 172.74 -0.000034 -0.19 172.55 189. D(H 26,C 4,C 2,C 3) 54.27 -0.000022 -0.14 54.13 190. D(H 26,C 4,C 2,C 1) -65.51 -0.000024 -0.07 -65.58 191. D(C 5,C 4,C 2,C 19) 54.22 -0.000035 -0.24 53.98 192. D(C 5,C 4,C 2,C 3) -67.48 -0.000032 -0.25 -67.73 193. D(H 28,C 5,C 4,H 27) -57.63 -0.000002 0.26 -57.37 194. D(H 28,C 5,C 4,H 26) 58.12 -0.000003 0.22 58.34 195. D(C 6,C 5,C 4,H 27) 64.55 -0.000013 0.25 64.80 196. D(H 28,C 5,C 4,C 2) -179.54 -0.000027 0.28 -179.26 197. D(C 6,C 5,C 4,H 26) -179.71 -0.000014 0.22 -179.49 198. D(C 6,C 5,C 4,C 2) -57.37 -0.000038 0.28 -57.09 199. D(C 8,C 6,C 5,C 4) 175.44 -0.000038 -0.13 175.31 200. D(C 7,C 6,C 5,H 29) 168.96 0.000100 0.01 168.98 201. D(C 7,C 6,C 5,C 4) -69.43 0.000080 0.09 -69.34 202. D(C 7,C 6,C 5,H 28) 52.06 0.000036 0.10 52.16 203. D(C 8,C 6,C 5,H 29) 53.83 -0.000018 -0.21 53.62 204. D(C 8,C 6,C 5,H 28) -63.07 -0.000082 -0.12 -63.19 205. D(H 31,C 7,C 6,C 8) -50.14 0.000051 -2.70 -52.84 206. D(H 31,C 7,C 6,C 5) -170.73 -0.000056 -2.59 -173.32 207. D(H 30,C 7,C 6,C 18) -171.28 0.000064 -2.59 -173.87 208. D(H 30,C 7,C 6,C 8) 71.09 0.000072 -2.82 68.27 209. D(H 31,C 7,C 6,C 18) 67.49 0.000043 -2.47 65.02 210. D(H 30,C 7,C 6,C 5) -49.50 -0.000034 -2.71 -52.21 211. D(C 15,C 8,C 6,C 7) 87.36 0.000084 -1.52 85.84 212. D(C 15,C 8,C 6,C 5) -153.57 0.000114 -1.37 -154.94 213. D(C 9,C 8,C 6,C 18) 147.51 -0.000166 0.15 147.66 214. D(C 9,C 8,C 6,C 7) -93.04 -0.000099 0.33 -92.70 215. D(C 9,C 8,C 6,C 5) 26.03 -0.000070 0.48 26.51 216. D(C 15,C 8,C 6,C 18) -32.09 0.000017 -1.70 -33.80 217. D(H 33,C 9,C 8,H 45) -164.94 -0.000014 -1.43 -166.38 218. D(H 33,C 9,C 8,C 15) -110.81 -0.000010 0.64 -110.17 219. D(H 33,C 9,C 8,C 6) 69.59 0.000175 -1.20 68.39 220. D(C 10,C 9,C 8,H 45) -44.00 0.000032 -1.16 -45.16 221. D(C 10,C 9,C 8,C 15) 10.14 0.000036 0.91 11.05 222. D(C 10,C 9,C 8,C 6) -169.46 0.000221 -0.92 -170.38 223. D(H 35,C 10,C 9,H 33) -164.76 0.000008 0.52 -164.24 224. D(H 35,C 10,C 9,C 8) 78.58 0.000090 -0.05 78.54 225. D(C 11,C 10,C 9,H 34) -169.89 -0.000092 0.67 -169.22 226. D(C 11,C 10,C 9,H 33) 73.20 -0.000045 0.48 73.68 227. D(C 11,C 10,C 9,C 8) -43.45 0.000037 -0.09 -43.54 228. D(H 35,C 10,C 9,H 34) -47.85 -0.000039 0.71 -47.14 229. D(H 37,C 11,C 10,H 35) -179.77 0.000047 -0.22 -179.99 230. D(H 37,C 11,C 10,C 9) -58.50 0.000041 -0.07 -58.57 231. D(H 37,C 11,C 10,H 36) 62.56 0.000026 -0.11 62.45 232. D(C 12,C 11,C 10,H 36) -176.32 0.000073 -0.20 -176.52 233. D(C 12,C 11,C 10,H 35) -58.65 0.000094 -0.31 -58.96 234. D(C 12,C 11,C 10,C 9) 62.62 0.000088 -0.16 62.46 235. D(C 14,C 12,C 11,H 38) -47.37 0.000226 -0.26 -47.63 236. D(C 14,C 12,C 11,H 37) -162.98 0.000273 -0.23 -163.21 237. D(C 14,C 12,C 11,C 10) 75.84 0.000254 -0.14 75.69 238. D(C 13,C 12,C 11,H 38) 71.28 -0.000133 0.15 71.43 239. D(C 13,C 12,C 11,H 37) -44.34 -0.000086 0.18 -44.15 240. D(C 13,C 12,C 11,C 10) -165.52 -0.000105 0.27 -165.25 241. D(H 40,C 13,C 12,C 15) -54.34 0.000265 -0.08 -54.42 242. D(H 40,C 13,C 12,C 14) -173.80 -0.000195 0.11 -173.69 243. D(H 40,C 13,C 12,C 11) 66.30 0.000117 -0.29 66.00 244. D(H 39,C 13,C 12,C 15) 68.70 0.000203 0.10 68.80 245. D(H 39,C 13,C 12,C 14) -50.76 -0.000256 0.29 -50.47 246. D(H 39,C 13,C 12,C 11) -170.66 0.000056 -0.11 -170.78 247. D(H 43,C 14,C 12,C 15) 66.03 0.000054 -0.20 65.84 248. D(H 43,C 14,C 12,C 13) -174.25 0.000076 -0.61 -174.86 249. D(H 43,C 14,C 12,C 11) -56.08 -0.000111 -0.32 -56.40 250. D(H 42,C 14,C 12,C 15) -55.63 -0.000014 -0.18 -55.81 251. D(H 42,C 14,C 12,C 13) 64.08 0.000008 -0.59 63.49 252. D(H 42,C 14,C 12,C 11) -177.74 -0.000179 -0.31 -178.05 253. D(C 16,C 15,C 12,C 14) 81.36 0.000070 -2.43 78.93 254. D(C 16,C 15,C 12,C 13) -37.66 0.000104 -2.43 -40.09 255. D(C 8,C 15,C 12,C 14) -110.80 0.000248 0.69 -110.12 256. D(C 8,C 15,C 12,C 13) 130.17 0.000282 0.69 130.86 257. D(C 8,C 15,C 12,C 11) 11.26 0.000358 0.94 12.20 258. D(C 16,C 15,C 8,H 45) -96.72 0.000461 1.66 -95.06 259. D(C 16,C 15,C 8,C 9) 173.69 -0.000109 1.98 175.67 260. D(C 16,C 15,C 8,C 6) -6.71 -0.000295 3.85 -2.86 261. D(C 16,C 15,C 12,C 11) -156.57 0.000180 -2.19 -158.76 262. D(C 12,C 15,C 8,H 45) 96.01 0.000328 -1.67 94.35 263. D(C 12,C 15,C 8,C 9) 6.42 -0.000243 -1.35 5.07 264. D(C 12,C 15,C 8,C 6) -173.98 -0.000428 0.52 -173.46 265. D(H 46,C 16,C 15,H 45) 71.96 0.000254 0.86 72.82 266. D(H 46,C 16,C 15,C 12) -47.22 0.000484 -0.38 -47.60 267. D(H 46,C 16,C 15,C 8) 144.74 0.000331 -3.50 141.24 268. D(C 17,C 16,C 15,H 45) -54.13 0.000162 0.83 -53.30 269. D(C 17,C 16,C 15,C 12) -173.31 0.000391 -0.41 -173.72 270. D(C 17,C 16,C 15,C 8) 18.65 0.000239 -3.53 15.12 271. D(H 48,C 17,C 16,H 47) 9.22 0.000202 0.32 9.54 272. D(H 48,C 17,C 16,H 46) 125.45 0.000475 0.10 125.55 273. D(H 48,C 17,C 16,C 15) -110.86 0.000140 0.48 -110.38 274. D(C 18,C 17,C 16,H 47) 130.58 0.000138 0.99 131.57 275. D(C 18,C 17,C 16,H 46) -113.19 0.000411 0.77 -112.43 276. D(C 18,C 17,C 16,C 15) 10.50 0.000076 1.14 11.65 277. D(C 19,C 18,C 17,H 49) 62.09 -0.000178 1.08 63.17 278. D(C 19,C 18,C 17,H 48) -52.73 0.000020 0.92 -51.81 279. D(C 19,C 18,C 17,C 16) -174.89 -0.000102 0.48 -174.40 280. D(C 6,C 18,C 17,H 49) -172.55 -0.000315 1.45 -171.10 281. D(C 6,C 18,C 17,H 48) 72.62 -0.000116 1.30 73.92 282. D(C 6,C 18,C 17,C 16) -49.53 -0.000239 0.86 -48.67 283. D(C 19,C 18,C 6,C 8) -175.36 0.000040 -0.15 -175.52 284. D(C 19,C 18,C 6,C 7) 70.44 -0.000050 -0.52 69.93 285. D(C 19,C 18,C 6,C 5) -51.93 0.000034 -0.54 -52.46 286. D(C 17,C 18,C 6,C 8) 60.25 0.000201 -0.63 59.62 287. D(C 17,C 18,C 6,C 7) -53.95 0.000110 -0.99 -54.93 288. D(C 17,C 18,C 6,C 5) -176.32 0.000194 -1.01 -177.33 289. D(C 2,C 19,C 18,H 50) -62.34 -0.000029 0.74 -61.60 290. D(C 2,C 19,C 18,C 17) 178.96 -0.000172 1.12 180.07 291. D(C 2,C 19,C 18,C 6) 54.14 0.000037 0.53 54.67 292. D(H 51,C 19,C 2,C 4) 69.25 -0.000002 -0.12 69.13 293. D(H 51,C 19,C 2,C 3) -168.85 -0.000015 -0.11 -168.96 294. D(H 51,C 19,C 2,C 1) -51.82 0.000004 -0.19 -52.01 295. D(C 18,C 19,C 2,C 4) -53.31 -0.000011 -0.08 -53.40 296. D(C 18,C 19,C 2,C 3) 68.58 -0.000024 -0.07 68.51 297. D(H 51,C 19,C 18,C 6) -68.18 0.000066 0.57 -67.61 298. D(C 18,C 19,C 2,C 1) -174.39 -0.000005 -0.15 -174.54 299. D(H 51,C 19,C 18,H 50) 175.34 0.000001 0.78 176.12 300. D(H 51,C 19,C 18,C 17) 56.64 -0.000143 1.15 57.80 301. D(C 8,H 45,C 15,C 16) 116.71 0.000400 -0.54 116.17 302. D(C 8,H 45,C 15,C 12) -118.48 -0.000012 0.52 -117.96 303. D(C 15,H 45,C 8,C 9) 114.82 -0.000412 0.90 115.72 304. D(C 15,H 45,C 8,C 6) -113.64 -0.000323 0.23 -113.41 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 8.458 %) Internal coordinates : 0.000 s ( 0.180 %) B/P matrices and projection : 0.012 s (44.100 %) Hessian update/contruction : 0.002 s ( 6.237 %) Making the step : 0.007 s (26.897 %) Converting the step to Cartesian: 0.001 s ( 2.940 %) Storing new data : 0.000 s ( 0.180 %) Checking convergence : 0.000 s ( 0.169 %) Final printing : 0.003 s (10.823 %) Total time : 0.027 s Time for energy+gradient : 89.385 s Time for complete geometry iter : 89.602 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 46 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.422917 -0.168075 -1.615502 C 4.561552 -1.020261 -1.063359 C 3.300565 -0.680647 -0.298139 C 3.488797 -1.193828 1.140072 C 3.012812 0.825569 -0.311896 C 1.656407 1.185046 0.294154 C 0.482058 0.470289 -0.405369 C 0.288098 1.027823 -1.836411 C -0.848519 0.746597 0.277343 C -1.022550 2.019385 1.051562 C -2.295444 2.101033 1.881785 C -3.477618 1.587126 1.079497 C -3.334410 0.106396 0.692416 C -4.369663 -0.196907 -0.404030 C -3.609848 -0.803519 1.901545 C -1.914795 -0.182401 0.149391 C -1.767768 -1.420730 -0.715333 C -0.347144 -1.816882 -1.147094 C 0.749466 -1.058351 -0.410187 C 2.124489 -1.402945 -0.985111 H 5.291655 0.915247 -1.571452 H 6.311065 -0.532450 -2.133803 H 4.765149 -2.095772 -1.136900 H 3.712585 -2.270785 1.137529 H 2.599661 -1.041608 1.769658 H 4.333411 -0.677677 1.617976 H 3.801275 1.361008 0.238550 H 3.060175 1.191001 -1.350300 H 1.520762 2.275176 0.234762 H 1.653203 0.921108 1.365045 H 0.208659 2.124115 -1.821078 H -0.611796 0.625520 -2.322016 H 1.152792 0.767760 -2.460166 H -1.010542 2.804389 0.270961 H -0.129548 2.202894 1.661718 H -2.170320 1.518631 2.808820 H -2.454804 3.140688 2.195009 H -3.576335 2.188799 0.159876 H -4.416517 1.710910 1.637711 H -4.449278 -1.268485 -0.627445 H -4.150779 0.347721 -1.334392 H -5.353118 0.139100 -0.047146 H -3.477849 -1.865724 1.650032 H -2.955788 -0.568975 2.754614 H -4.649884 -0.669302 2.229608 H -1.159874 -0.319731 1.130985 H -2.271292 -2.245250 -0.190479 H -2.392633 -1.225218 -1.598987 H -0.225946 -1.651436 -2.227280 H -0.204357 -2.894502 -0.990711 H 0.743512 -1.374518 0.650686 H 2.139690 -1.163670 -2.061782 H 2.267665 -2.493683 -0.914938 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.247829 -0.317616 -3.052856 1 C 6.0000 0 12.011 8.620084 -1.928014 -2.009457 2 C 6.0000 0 12.011 6.237164 -1.286236 -0.563401 3 C 6.0000 0 12.011 6.592871 -2.256008 2.154425 4 C 6.0000 0 12.011 5.693389 1.560099 -0.589398 5 C 6.0000 0 12.011 3.130156 2.239413 0.555871 6 C 6.0000 0 12.011 0.910957 0.888717 -0.766036 7 C 6.0000 0 12.011 0.544427 1.942303 -3.470314 8 C 6.0000 0 12.011 -1.603468 1.410864 0.524103 9 C 6.0000 0 12.011 -1.932340 3.816084 1.987165 10 C 6.0000 0 12.011 -4.337761 3.970378 3.556058 11 C 6.0000 0 12.011 -6.571745 2.999234 2.039954 12 C 6.0000 0 12.011 -6.301123 0.201060 1.308476 13 C 6.0000 0 12.011 -8.257467 -0.372101 -0.763506 14 C 6.0000 0 12.011 -6.821625 -1.518432 3.593400 15 C 6.0000 0 12.011 -3.618438 -0.344688 0.282309 16 C 6.0000 0 12.011 -3.340598 -2.684790 -1.351783 17 C 6.0000 0 12.011 -0.656007 -3.433409 -2.167694 18 C 6.0000 0 12.011 1.416286 -1.999994 -0.775140 19 C 6.0000 0 12.011 4.014703 -2.651182 -1.861591 20 H 1.0000 0 1.008 9.999779 1.729567 -2.969615 21 H 1.0000 0 1.008 11.926184 -1.006184 -4.032303 22 H 1.0000 0 1.008 9.004826 -3.960436 -2.148429 23 H 1.0000 0 1.008 7.015768 -4.291162 2.149617 24 H 1.0000 0 1.008 4.912647 -1.968353 3.344169 25 H 1.0000 0 1.008 8.188961 -1.280625 3.057531 26 H 1.0000 0 1.008 7.183369 2.571932 0.450795 27 H 1.0000 0 1.008 5.782892 2.250666 -2.551697 28 H 1.0000 0 1.008 2.873824 4.299460 0.443636 29 H 1.0000 0 1.008 3.124101 1.740641 2.579561 30 H 1.0000 0 1.008 0.394309 4.013995 -3.441338 31 H 1.0000 0 1.008 -1.156128 1.182062 -4.387973 32 H 1.0000 0 1.008 2.178462 1.450855 -4.649040 33 H 1.0000 0 1.008 -1.909648 5.299527 0.512042 34 H 1.0000 0 1.008 -0.244811 4.162866 3.140192 35 H 1.0000 0 1.008 -4.101310 2.869797 5.307900 36 H 1.0000 0 1.008 -4.638908 5.935041 4.147965 37 H 1.0000 0 1.008 -6.758293 4.136230 0.302122 38 H 1.0000 0 1.008 -8.346007 3.233152 3.094825 39 H 1.0000 0 1.008 -8.407917 -2.397090 -1.185700 40 H 1.0000 0 1.008 -7.843836 0.657097 -2.521636 41 H 1.0000 0 1.008 -10.115926 0.262860 -0.089094 42 H 1.0000 0 1.008 -6.572182 -3.525707 3.118109 43 H 1.0000 0 1.008 -5.585630 -1.075208 5.205466 44 H 1.0000 0 1.008 -8.787008 -1.264797 4.213348 45 H 1.0000 0 1.008 -2.191845 -0.604204 2.137251 46 H 1.0000 0 1.008 -4.292120 -4.242908 -0.359953 47 H 1.0000 0 1.008 -4.521421 -2.315326 -3.021648 48 H 1.0000 0 1.008 -0.426976 -3.120763 -4.208948 49 H 1.0000 0 1.008 -0.386178 -5.469815 -1.872173 50 H 1.0000 0 1.008 1.405034 -2.597462 1.229619 51 H 1.0000 0 1.008 4.043427 -2.199017 -3.896203 52 H 1.0000 0 1.008 4.285266 -4.712378 -1.728982 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331553070835 0.00000000 0.00000000 C 2 1 0 1.513600787397 127.22618219 0.00000000 C 3 2 1 1.538583286668 107.20671059 243.19756598 C 3 2 1 1.533517796365 111.84957231 5.13680028 C 5 3 2 1.528513500582 113.20057658 172.54970400 C 6 5 3 1.542500421672 112.75651550 302.91617515 C 7 6 5 1.548013915817 110.34872844 290.66722296 C 7 6 5 1.520814228444 112.22997148 175.32460185 C 9 7 6 1.499896916093 119.17044294 26.49798620 C 10 9 7 1.521905022991 115.09717287 189.60236070 C 11 10 9 1.518321647437 110.16961281 316.42882180 C 12 11 10 1.537173220028 112.74090906 62.46147616 C 13 12 11 1.538159554706 107.86305905 194.75241672 C 13 12 11 1.538118285652 110.80685904 75.69332129 C 9 7 6 1.419983334303 119.84547341 205.04182077 C 16 9 7 1.517505258077 120.82818925 357.10391968 C 17 16 9 1.536726228658 117.38917924 15.14859472 C 18 17 16 1.523468356881 113.65158169 11.58844185 C 19 18 17 1.529696531563 110.67528852 185.54326741 H 1 2 3 1.092134359094 122.70793756 359.61981466 H 1 2 3 1.090967778655 120.65526397 179.10199439 H 2 1 3 1.097079818090 118.65706339 181.13083792 H 4 3 2 1.099965252754 110.44408418 303.47299889 H 4 3 2 1.100051058769 112.95132322 183.00912934 H 4 3 2 1.099170765666 110.10883945 62.31967726 H 5 3 2 1.100618415666 109.81094363 294.41584002 H 5 3 2 1.101846996045 109.03455203 50.40482853 H 6 5 3 1.100141186195 108.72646755 180.74628444 H 6 5 3 1.102941942448 109.34603948 64.47360765 H 8 7 6 1.099273147801 110.81450435 307.78670268 H 8 7 6 1.098848885719 112.28903245 186.67660390 H 8 7 6 1.097451175590 109.95917714 66.52909788 H 10 9 7 1.107119634694 103.67915136 68.39070286 H 10 9 7 1.097004318648 109.54834143 316.33331407 H 11 10 9 1.101926696851 109.60948488 78.52076035 H 11 10 9 1.097445777862 109.14569554 194.30883794 H 12 11 10 1.103384504047 108.99549506 301.42891350 H 12 11 10 1.099298102980 111.01223734 184.32733012 H 14 13 12 1.097511939482 112.73424460 189.23025035 H 14 13 12 1.100047134635 111.79749100 66.00996989 H 14 13 12 1.098839665733 108.09308077 307.83749060 H 15 13 12 1.099527660478 111.72661508 181.94934351 H 15 13 12 1.100241532883 112.14448829 303.59702301 H 15 13 12 1.098778550943 109.38702022 63.10005645 H 16 9 7 1.245909038901 63.00783430 92.17993190 H 17 16 9 1.099473493253 107.19160378 141.27896429 H 17 16 9 1.099784493735 104.93558721 252.41566617 H 18 17 16 1.099482530350 109.82469577 249.55997478 H 18 17 16 1.098229824331 109.45930976 133.74936134 H 19 18 17 1.106999622349 108.51023379 67.81673029 H 20 19 18 1.103042488110 109.29169222 57.77707794 H 20 19 18 1.102330724197 108.40464964 302.71967410 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.516270636661 0.00000000 0.00000000 C 2 1 0 2.860290964268 127.22618219 0.00000000 C 3 2 1 2.907501046031 107.20671059 243.19756598 C 3 2 1 2.897928656623 111.84957231 5.13680028 C 5 3 2 2.888471908101 113.20057658 172.54970400 C 6 5 3 2.914903358419 112.75651550 302.91617515 C 7 6 5 2.925322352394 110.34872844 290.66722296 C 7 6 5 2.873922392330 112.22997148 175.32460185 C 9 7 6 2.834394400529 119.17044294 26.49798620 C 10 9 7 2.875983695292 115.09717287 189.60236070 C 11 10 9 2.869212096859 110.16961281 316.42882180 C 12 11 10 2.904836406250 112.74090906 62.46147616 C 13 12 11 2.906700308669 107.86305905 194.75241672 C 13 12 11 2.906622321459 110.80685904 75.69332129 C 9 7 6 2.683379616564 119.84547341 205.04182077 C 16 9 7 2.867669344551 120.82818925 357.10391968 C 17 16 9 2.903991714977 117.38917924 15.14859472 C 18 17 16 2.878937968200 113.65158169 11.58844185 C 19 18 17 2.890707512663 110.67528852 185.54326741 H 1 2 3 2.063834840133 122.70793756 359.61981466 H 1 2 3 2.061630322591 120.65526397 179.10199439 H 2 1 3 2.073180403242 118.65706339 181.13083792 H 4 3 2 2.078633084535 110.44408418 303.47299889 H 4 3 2 2.078795234403 112.95132322 183.00912934 H 4 3 2 2.077131721522 110.10883945 62.31967726 H 5 3 2 2.079867383559 109.81094363 294.41584002 H 5 3 2 2.082189064010 109.03455203 50.40482853 H 6 5 3 2.078965550556 108.72646755 180.74628444 H 6 5 3 2.084258212842 109.34603948 64.47360765 H 8 7 6 2.077325195718 110.81450435 307.78670268 H 8 7 6 2.076523456574 112.28903245 186.67660390 H 8 7 6 2.073882167215 109.95917714 66.52909788 H 10 9 7 2.092152907059 103.67915136 68.39070286 H 10 9 7 2.073037729973 109.54834143 316.33331407 H 11 10 9 2.082339676705 109.60948488 78.52076035 H 11 10 9 2.073871966988 109.14569554 194.30883794 H 12 11 10 2.085094533061 108.99549506 301.42891350 H 12 11 10 2.077372354171 111.01223734 184.32733012 H 14 13 12 2.073996994330 112.73424460 189.23025035 H 14 13 12 2.078787818866 111.79749100 66.00996989 H 14 13 12 2.076506033325 108.09308077 307.83749060 H 15 13 12 2.077806154975 111.72661508 181.94934351 H 15 13 12 2.079155178314 112.14448829 303.59702301 H 15 13 12 2.076390543109 109.38702022 63.10005645 H 16 9 7 2.354426871301 63.00783430 92.17993190 H 17 16 9 2.077703793754 107.19160378 141.27896429 H 17 16 9 2.078291499493 104.93558721 252.41566617 H 18 17 16 2.077720871393 109.82469577 249.55997478 H 18 17 16 2.075353600091 109.45930976 133.74936134 H 19 18 17 2.091926116594 108.51023379 67.81673029 H 20 19 18 2.084448216606 109.29169222 57.77707794 H 20 19 18 2.083103177740 108.40464964 302.71967410 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19194 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43633 la=0 lb=0: 6675 shell pairs la=1 lb=0: 7318 shell pairs la=1 lb=1: 2055 shell pairs la=2 lb=0: 1946 shell pairs la=2 lb=1: 1058 shell pairs la=2 lb=2: 142 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1737.525286472086 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.696e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554380 Total number of batches ... 8688 Average number of points per batch ... 63 Average number of grid points per atom ... 10460 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57801 Total number of batches ... 483 Average number of points per batch ... 119 Average number of grid points per atom ... 1091 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124921 Total number of batches ... 1000 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243055 Total number of batches ... 1929 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7728882863837043 0.00e+00 1.18e-04 5.24e-03 1.36e-02 0.700 5.6 2 -780.7735274101166851 -6.39e-04 1.05e-04 4.74e-03 1.11e-02 0.700 2.3 ***Turning on AO-DIIS*** 3 -780.7740594505050922 -5.32e-04 9.18e-05 4.21e-03 8.64e-03 0.700 2.2 4 -780.7744758897695192 -4.16e-04 2.40e-04 1.07e-02 6.39e-03 0.000 2.2 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 5 -780.7756549805219493 -1.18e-03 2.62e-05 1.22e-03 1.03e-03 2.5 *** Restarting incremental Fock matrix formation *** 6 -780.7756677390755158 -1.28e-05 1.86e-05 8.86e-04 3.00e-04 5.5 7 -780.7756713826668147 -3.64e-06 1.22e-05 5.61e-04 1.14e-04 3.3 8 -780.7756717655731791 -3.83e-07 3.78e-06 2.30e-04 5.65e-05 3.2 9 -780.7756719238134338 -1.58e-07 1.46e-06 5.99e-05 1.07e-05 2.7 10 -780.7756719317933403 -7.98e-09 4.97e-07 1.88e-05 3.68e-06 2.4 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 10 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.927 sec) Old exchange energy : -62.126335896 Eh New exchange energy : -62.126353657 Eh Exchange energy change after final integration : -0.000017762 Eh Total energy after final integration : -780.775689693 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77568969343758 Eh -21245.98664 eV Components: Nuclear Repulsion : 1737.52528647208578 Eh 47280.46674 eV Electronic Energy : -2518.30095840387912 Eh -68526.45290 eV One Electron Energy: -4484.02515095368381 Eh -122016.52756 eV Two Electron Energy: 1965.72419254980446 Eh 53490.07466 eV Virial components: Potential Energy : -1551.97713781457628 Eh -42231.44493 eV Kinetic Energy : 771.20144812113870 Eh 20985.45828 eV Virial Ratio : 2.01241470901750 DFT components: N(Alpha) : 75.999997104182 electrons N(Beta) : 75.999997104182 electrons N(Total) : 151.999994208363 electrons E(XC) : -58.016833004108 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.9799e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8774e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.9665e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 1.0280e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.6820e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.0380e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 41 sec Finished LeanSCF after 45.1 sec Maximum memory used throughout the entire LEANSCF-calculation: 107.0 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1596, 0.0095, -0.0551) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.775689693438 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.3 sec) XC gradient ... done ( 5.2 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000024100 0.000033479 -0.000047357 2 C : -0.000107465 0.000009738 0.000077158 3 C : 0.000005278 0.000094408 -0.000057121 4 C : 0.000046405 -0.000028236 -0.000018048 5 C : 0.000030698 -0.000032567 0.000072066 6 C : -0.000030812 -0.000158123 -0.000019571 7 C : 0.000018939 0.000126830 0.000180326 8 C : -0.000049849 -0.000164916 0.000152905 9 C : -0.000413813 -0.000335406 0.000218687 10 C : 0.000164353 -0.000271877 0.000220713 11 C : -0.000059887 0.000134966 -0.000076505 12 C : 0.000001981 -0.000134217 -0.000108944 13 C : 0.000184444 -0.000097775 0.000556790 14 C : 0.000277457 -0.000038827 -0.000191858 15 C : -0.000138526 0.000185358 -0.000096646 16 C : 0.000382872 0.000217527 0.002340060 17 C : 0.000087317 0.000136373 -0.000346482 18 C : 0.000210456 -0.000087428 -0.000065810 19 C : -0.000253098 -0.000097579 -0.000361729 20 C : 0.000064618 0.000059528 -0.000035033 21 H : -0.000002092 0.000004140 -0.000018661 22 H : 0.000000557 0.000002630 0.000015414 23 H : -0.000010339 0.000001489 0.000045935 24 H : -0.000002120 -0.000001728 0.000011257 25 H : -0.000000455 -0.000012338 0.000007239 26 H : -0.000011220 0.000001560 -0.000000590 27 H : 0.000017879 -0.000009779 -0.000004004 28 H : 0.000048079 0.000007623 0.000003168 29 H : -0.000017179 0.000020050 -0.000005577 30 H : -0.000006400 0.000039985 0.000025485 31 H : 0.000028045 -0.000012558 -0.000097066 32 H : 0.000090244 -0.000087584 0.000157469 33 H : 0.000039488 0.000074198 0.000044670 34 H : -0.000063001 -0.000089754 -0.000134390 35 H : 0.000057541 0.000004626 0.000037579 36 H : 0.000044072 0.000022002 0.000043658 37 H : 0.000003984 -0.000008357 0.000015846 38 H : 0.000029802 0.000004076 -0.000009101 39 H : -0.000004616 0.000016647 -0.000007127 40 H : -0.000051397 0.000093393 -0.000105093 41 H : -0.000068037 -0.000013866 0.000036868 42 H : 0.000024402 -0.000022186 -0.000005559 43 H : 0.000033229 -0.000075488 -0.000116157 44 H : 0.000055887 -0.000009627 -0.000028000 45 H : -0.000011523 -0.000045567 0.000033293 46 H : -0.000829172 0.000815868 -0.002836808 47 H : 0.000214520 0.000032933 0.000170075 48 H : -0.000244328 -0.000149261 0.000176428 49 H : 0.000112921 -0.000084975 -0.000025033 50 H : 0.000017330 -0.000016881 0.000116035 51 H : 0.000023191 -0.000037153 0.000011797 52 H : 0.000041069 -0.000023146 0.000031783 53 H : -0.000005830 0.000007775 0.000015566 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0002815156 -0.0002939706 0.0004212360 Norm of the Cartesian gradient ... 0.0041383791 RMS gradient ... 0.0003281948 MAX gradient ... 0.0028368077 ------- TIMINGS ------- Total SCF gradient time .... 23.394 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.151 sec ( 0.6%) RI-J Coulomb gradient .... 0.687 sec ( 2.9%) COSX gradient .... 17.350 sec ( 74.2%) XC gradient .... 5.203 sec ( 22.2%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.5 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Dipole integrals ... NO 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... YES ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1596, 0.0095, -0.0551) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Geometrical perturbation right hand sides ----------------------- GEOMETRIC PERTURBATIONS (53 nuclei) ----------------------- MaxCore ... 3000 MB Number of batches ... 1 BATCH 0: Atoms 0 - 52 (159 perturbations) => H(core) and overlap derivative integrals ... done ( 0.4 sec) => Making and storing internal U-coefficients ... done ( 0.0 sec) => RI-J derivative integrals ... done ( 7.7 sec) => RI-J response operators ... done ( 1.7 sec) => Chain of spheres derivative integrals ... done ( 60.3 sec) => Chain of spheres response operator ... done ( 112.5 sec) => XC derivative integrals ... done ( 145.8 sec) => XC response operators ... done ( 80.1 sec) => Completing and storing right hand sides ... done ( 0.0 sec) => Total time for right hand sides = 410.3 sec geometrical perturbations done (410.3 sec) Property integrals calculated in 410.3 sec Maximum memory used throughout the entire PROPINT-calculation: 1363.6 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... 0.159615 0.009482 -0.055095 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... YES ( 159 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 159 Total number of imaginary perturbations ... 0 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 Using XC Grid ... (5_tsopt.grid_cpscf.tmp) Recalculating density on grid ... (5_tsopt.grho_cpscf0.tmp) done Calculating the xc-kernel ... (5_tsopt.fxc_cpscf0.tmp) done ********************** * REAL PERTURBATIONS * ********************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 445 Dimension of the CPSCF-problem ... 28044 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 159 Perturbation type ... REAL ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 1.1761e-01 ( 46.3 sec 0/159 done) ITERATION 1: ||err||_max = 2.4985e-02 ( 50.1 sec 0/159 done) ITERATION 2: ||err||_max = 1.0054e-02 ( 51.2 sec 0/159 done) ITERATION 3: ||err||_max = 3.2424e-03 ( 51.1 sec 0/159 done) ITERATION 4: ||err||_max = 9.5010e-04 ( 50.9 sec 29/159 done) ITERATION 5: ||err||_max = 3.5351e-04 ( 42.4 sec 98/159 done) ITERATION 6: ||err||_max = 1.0860e-04 ( 21.5 sec 158/159 done) ITERATION 7: ||err||_max = 3.6696e-05 ( 1.6 sec 159/159 done) CP-SCF equations solved in 315.2 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1475.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 MB Electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.159615 0.009482 -0.055095 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 ... YES IR spectrum ... YES VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO ----------- SCF HESSIAN ----------- Occupied/Occupied contributions to the Hessian: => Occupied/Occupied contributions ... done ( 0.0 sec) Perturbed density contributions to the Hessian: => Perturbed density contributions ... done ( 0.1 sec) Explicit contributions to the Hessian: => Nuclear repulsion Hessian ... done ( 0.0 sec) => HCore and overlap Hessian ... done ( 16.1 sec) => RI-J Hessian ... done ( 7.8 sec) => COSX Hessian ... done (209.0 sec) => XC-Hessian ... done ( 67.6 sec) => Explicit contributions done Dipole derivatives ... done ( 0.1 sec) Mass weighting the Hessian ... done Calculating normal modes ... done Scaling frequencies ... done ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -25.58 cm**-1 ***imaginary mode*** 7: 49.51 cm**-1 8: 84.74 cm**-1 9: 96.66 cm**-1 10: 107.78 cm**-1 11: 144.15 cm**-1 12: 149.50 cm**-1 13: 158.06 cm**-1 14: 213.68 cm**-1 15: 222.39 cm**-1 16: 227.08 cm**-1 17: 238.43 cm**-1 18: 243.25 cm**-1 19: 248.13 cm**-1 20: 265.96 cm**-1 21: 278.13 cm**-1 22: 289.52 cm**-1 23: 304.50 cm**-1 24: 333.18 cm**-1 25: 337.70 cm**-1 26: 344.24 cm**-1 27: 368.78 cm**-1 28: 378.66 cm**-1 29: 384.65 cm**-1 30: 399.12 cm**-1 31: 429.21 cm**-1 32: 437.69 cm**-1 33: 454.14 cm**-1 34: 473.50 cm**-1 35: 477.74 cm**-1 36: 504.81 cm**-1 37: 520.44 cm**-1 38: 523.50 cm**-1 39: 577.14 cm**-1 40: 583.58 cm**-1 41: 641.63 cm**-1 42: 656.64 cm**-1 43: 690.98 cm**-1 44: 717.07 cm**-1 45: 748.18 cm**-1 46: 766.23 cm**-1 47: 812.17 cm**-1 48: 822.14 cm**-1 49: 836.90 cm**-1 50: 866.52 cm**-1 51: 909.38 cm**-1 52: 912.36 cm**-1 53: 925.05 cm**-1 54: 937.16 cm**-1 55: 942.07 cm**-1 56: 951.89 cm**-1 57: 960.49 cm**-1 58: 976.19 cm**-1 59: 978.93 cm**-1 60: 985.12 cm**-1 61: 989.37 cm**-1 62: 995.25 cm**-1 63: 1007.59 cm**-1 64: 1024.94 cm**-1 65: 1028.33 cm**-1 66: 1037.03 cm**-1 67: 1045.17 cm**-1 68: 1051.93 cm**-1 69: 1062.50 cm**-1 70: 1066.60 cm**-1 71: 1073.46 cm**-1 72: 1097.44 cm**-1 73: 1106.62 cm**-1 74: 1137.66 cm**-1 75: 1152.74 cm**-1 76: 1159.88 cm**-1 77: 1173.53 cm**-1 78: 1189.61 cm**-1 79: 1196.76 cm**-1 80: 1201.17 cm**-1 81: 1215.73 cm**-1 82: 1232.82 cm**-1 83: 1242.21 cm**-1 84: 1245.98 cm**-1 85: 1250.03 cm**-1 86: 1268.90 cm**-1 87: 1275.95 cm**-1 88: 1283.62 cm**-1 89: 1290.29 cm**-1 90: 1303.26 cm**-1 91: 1306.34 cm**-1 92: 1317.43 cm**-1 93: 1327.72 cm**-1 94: 1357.43 cm**-1 95: 1362.93 cm**-1 96: 1370.00 cm**-1 97: 1372.91 cm**-1 98: 1378.89 cm**-1 99: 1387.68 cm**-1 100: 1388.20 cm**-1 101: 1391.33 cm**-1 102: 1395.42 cm**-1 103: 1400.88 cm**-1 104: 1407.69 cm**-1 105: 1410.99 cm**-1 106: 1412.67 cm**-1 107: 1420.66 cm**-1 108: 1431.89 cm**-1 109: 1434.94 cm**-1 110: 1449.80 cm**-1 111: 1451.60 cm**-1 112: 1455.82 cm**-1 113: 1458.22 cm**-1 114: 1465.93 cm**-1 115: 1469.36 cm**-1 116: 1471.93 cm**-1 117: 1475.67 cm**-1 118: 1476.97 cm**-1 119: 1480.27 cm**-1 120: 1484.09 cm**-1 121: 1484.91 cm**-1 122: 1488.43 cm**-1 123: 1490.29 cm**-1 124: 1533.87 cm**-1 125: 1754.28 cm**-1 126: 2265.46 cm**-1 127: 3020.76 cm**-1 128: 3042.27 cm**-1 129: 3057.61 cm**-1 130: 3058.46 cm**-1 131: 3060.17 cm**-1 132: 3063.28 cm**-1 133: 3063.53 cm**-1 134: 3067.24 cm**-1 135: 3071.25 cm**-1 136: 3073.95 cm**-1 137: 3083.23 cm**-1 138: 3092.17 cm**-1 139: 3097.37 cm**-1 140: 3110.03 cm**-1 141: 3121.83 cm**-1 142: 3128.54 cm**-1 143: 3135.94 cm**-1 144: 3138.48 cm**-1 145: 3149.83 cm**-1 146: 3150.80 cm**-1 147: 3151.31 cm**-1 148: 3156.56 cm**-1 149: 3157.05 cm**-1 150: 3157.40 cm**-1 151: 3160.02 cm**-1 152: 3160.46 cm**-1 153: 3162.65 cm**-1 154: 3167.24 cm**-1 155: 3176.67 cm**-1 156: 3180.86 cm**-1 157: 3182.31 cm**-1 158: 3276.42 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these 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0.000099 -0.000050 157 0.001641 0.015346 -0.000773 -0.001920 -0.000514 0.000119 158 -0.000142 0.000367 0.000037 -0.000081 0.000012 -0.000002 156 157 158 0 0.041950 -0.000147 -0.058327 1 0.049626 -0.000079 0.073935 2 -0.026697 0.000094 0.032460 3 -0.003432 0.000034 -0.000600 4 -0.026452 -0.000018 0.006030 5 0.003195 -0.000027 0.000100 6 -0.000565 0.000021 0.000268 7 0.000169 -0.000032 0.000272 8 0.000392 0.000035 -0.000201 9 -0.000687 0.000003 -0.000029 10 -0.000232 -0.000021 0.000100 11 0.000065 -0.000019 0.000071 12 -0.000128 0.000721 0.000066 13 0.000714 -0.000611 0.000214 14 -0.000688 0.004244 -0.000282 15 -0.000014 0.000083 0.000000 16 -0.000223 0.000225 -0.000109 17 0.000056 0.000392 -0.000025 18 -0.000027 -0.000437 -0.000005 19 0.000008 0.000124 0.000010 20 0.000006 -0.000071 0.000014 21 -0.000236 -0.084296 0.000028 22 0.000053 0.027784 0.000015 23 0.000062 0.027011 0.000005 24 0.000000 -0.000143 0.000001 25 0.000001 0.000034 -0.000001 26 -0.000006 -0.000166 -0.000013 27 -0.000048 0.000083 0.000001 28 -0.000001 -0.000079 0.000004 29 -0.000041 0.000098 0.000000 30 -0.000001 -0.000011 -0.000000 31 0.000001 0.000069 -0.000002 32 -0.000002 0.000006 -0.000004 33 0.000001 0.000044 0.000002 34 0.000001 0.000044 -0.000001 35 -0.000004 -0.000103 -0.000001 36 -0.000002 0.000008 -0.000000 37 -0.000000 -0.000005 -0.000003 38 0.000000 0.000052 -0.000001 39 -0.000012 -0.000068 0.000000 40 0.000065 0.000007 0.000004 41 0.000001 0.000098 0.000000 42 -0.000009 -0.000191 0.000001 43 0.000006 0.000174 0.000003 44 -0.000001 0.000071 0.000001 45 -0.000001 0.000094 0.000002 46 0.000002 0.000152 0.000002 47 0.000001 -0.000153 0.000011 48 -0.000004 0.000300 -0.000003 49 0.000002 0.000358 0.000004 50 0.000003 -0.000165 -0.000007 51 0.000016 0.000097 0.000002 52 -0.000011 0.001542 0.000006 53 -0.000049 -0.002903 -0.000003 54 0.000038 0.000004 -0.000000 55 0.000040 -0.000038 0.000012 56 0.000063 0.000285 0.000005 57 0.000101 0.000021 0.000006 58 -0.000010 -0.001124 0.000046 59 -0.000180 0.002532 -0.000066 60 0.100351 -0.000145 0.078751 61 -0.731992 0.001373 -0.645051 62 -0.035996 -0.000050 -0.026070 63 -0.505660 0.001554 0.611802 64 0.219501 -0.000580 -0.247812 65 0.294807 -0.000899 -0.357156 66 -0.042838 -0.000087 0.010313 67 0.232309 0.000525 -0.060087 68 0.015170 0.000030 -0.003512 69 -0.000280 -0.000169 0.000179 70 0.001572 0.000811 -0.001400 71 -0.000527 -0.000047 0.000156 72 0.005479 0.000122 0.000947 73 -0.000691 -0.000061 -0.000117 74 -0.004407 0.000004 -0.000749 75 0.004241 -0.000320 -0.000339 76 0.002612 -0.000188 -0.000083 77 0.002393 -0.000213 -0.000223 78 -0.003976 -0.012340 -0.002504 79 -0.002089 -0.008326 -0.001625 80 -0.002502 -0.008519 -0.002174 81 -0.001479 0.000844 -0.000161 82 -0.004515 0.014783 -0.002189 83 0.014154 -0.045998 0.006420 84 0.000121 -0.000232 0.000044 85 0.001124 -0.004046 0.000348 86 -0.000227 0.000167 -0.000101 87 -0.000184 0.000372 -0.000278 88 0.000106 0.000287 -0.000123 89 -0.000068 -0.001391 0.000810 90 0.000008 0.007760 0.000050 91 -0.000570 -0.274909 -0.000148 92 -0.000004 -0.004174 0.000007 93 0.000948 0.314178 -0.000396 94 0.000485 0.154083 -0.000144 95 0.000557 0.173955 -0.000164 96 0.001829 0.688956 -0.000025 97 -0.000548 -0.210910 0.000084 98 -0.001313 -0.488358 0.000116 99 -0.000021 0.000257 0.000010 100 -0.000107 -0.000625 -0.000052 101 0.000086 -0.000803 0.000042 102 0.000578 -0.000985 -0.000016 103 0.000106 -0.000126 -0.000028 104 0.000396 -0.000538 -0.000060 105 0.000004 0.000012 -0.000003 106 -0.000022 -0.000203 -0.000018 107 0.000040 0.000364 0.000027 108 -0.000002 0.000079 -0.000009 109 0.000005 -0.000722 0.000021 110 0.000004 -0.000241 0.000008 111 0.000001 0.000151 0.000006 112 -0.000023 -0.000551 -0.000006 113 0.000034 0.000760 0.000006 114 -0.000019 -0.000620 -0.000054 115 0.000000 0.000032 0.000001 116 0.000012 0.000403 0.000027 117 -0.000039 -0.000052 -0.000002 118 -0.000592 -0.000470 -0.000044 119 -0.000121 -0.000058 -0.000011 120 -0.000051 0.000331 0.000002 121 -0.000101 0.000634 -0.000003 122 0.000189 -0.000976 0.000007 123 0.000236 0.000841 -0.000017 124 -0.000074 -0.000265 0.000004 125 -0.000090 -0.000232 0.000002 126 0.000007 0.000220 0.000006 127 -0.000081 -0.001954 -0.000036 128 -0.000018 -0.000483 -0.000012 129 0.000031 0.000103 -0.000014 130 0.000011 0.000087 -0.000003 131 0.000045 0.000186 -0.000023 132 0.000061 0.001884 -0.000029 133 -0.000009 -0.000252 0.000001 134 -0.000018 -0.000551 0.000012 135 -0.000007 0.001405 -0.000061 136 -0.000007 0.000701 -0.000027 137 0.000018 0.000889 -0.000027 138 0.000036 -0.002408 -0.000013 139 0.000037 -0.004220 -0.000038 140 -0.000031 0.002577 0.000019 141 0.000051 -0.000638 0.000051 142 -0.000017 0.000259 -0.000015 143 0.000033 -0.001044 0.000052 144 -0.000055 -0.004061 -0.000010 145 -0.000090 -0.006891 0.000020 146 0.000476 0.033441 0.000016 147 -0.000015 0.002105 -0.000009 148 0.000082 -0.015248 -0.000152 149 -0.000025 0.002552 0.000017 150 -0.000095 0.000139 -0.000003 151 0.000089 -0.000322 0.000012 152 -0.000360 -0.000825 -0.000048 153 0.000095 -0.000052 -0.000056 154 -0.000394 0.009546 -0.000025 155 0.001167 -0.032666 0.000470 156 0.000466 -0.000873 -0.000082 157 0.000803 0.008071 -0.000962 158 0.000002 -0.000338 0.000062 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 7: 49.51 0.000070 0.35 0.000442 ( 0.009461 0.010032 -0.015861) 8: 84.74 0.000447 2.26 0.001645 ( 0.035123 0.018076 0.009203) 9: 96.66 0.001143 5.77 0.003689 (-0.056689 -0.021739 -0.001519) 10: 107.78 0.000941 4.75 0.002724 (-0.046488 -0.023301 -0.004465) 11: 144.15 0.000209 1.05 0.000452 (-0.004526 -0.019971 -0.005690) 12: 149.50 0.002476 12.51 0.005169 ( 0.060839 0.037066 -0.009660) 13: 158.06 0.016972 85.77 0.033508 (-0.147888 -0.105910 0.020490) 14: 213.68 0.002656 13.42 0.003879 ( 0.054844 0.029055 -0.005204) 15: 222.39 0.000076 0.38 0.000106 ( 0.005723 0.007081 -0.004840) 16: 227.08 0.000024 0.12 0.000033 ( 0.005338 -0.002143 0.000634) 17: 238.43 0.000484 2.45 0.000634 ( 0.021787 0.012483 -0.001802) 18: 243.25 0.000601 3.04 0.000771 (-0.021657 -0.015806 0.007198) 19: 248.13 0.000040 0.20 0.000051 ( 0.005823 -0.003403 -0.002309) 20: 265.96 0.000052 0.26 0.000061 ( 0.002867 0.005409 0.004867) 21: 278.13 0.000680 3.43 0.000763 ( 0.022724 0.013566 0.007881) 22: 289.52 0.000580 2.93 0.000625 ( 0.022906 0.009851 -0.001767) 23: 304.50 0.001536 7.76 0.001575 ( 0.035103 0.017478 -0.006078) 24: 333.18 0.000667 3.37 0.000625 ( 0.022158 0.011532 -0.000959) 25: 337.70 0.003293 16.64 0.003043 ( 0.046758 0.028692 -0.005791) 26: 344.24 0.006590 33.30 0.005974 (-0.063139 -0.044557 -0.001391) 27: 368.78 0.002913 14.72 0.002465 ( 0.040533 0.028670 -0.000518) 28: 378.66 0.000691 3.49 0.000570 (-0.022121 -0.008866 -0.001328) 29: 384.65 0.015518 78.42 0.012590 ( 0.090519 0.066194 -0.003775) 30: 399.12 0.001857 9.38 0.001452 ( 0.031793 0.020947 -0.001453) 31: 429.21 0.001005 5.08 0.000731 (-0.019888 -0.018008 0.003287) 32: 437.69 0.003992 20.17 0.002846 (-0.043900 -0.030318 -0.000017) 33: 454.14 0.000261 1.32 0.000179 ( 0.010434 0.005340 -0.006464) 34: 473.50 0.000048 0.24 0.000032 ( 0.005578 -0.000811 -0.000305) 35: 477.74 0.001269 6.41 0.000829 (-0.020393 -0.020133 -0.002730) 36: 504.81 0.000086 0.43 0.000053 (-0.004409 -0.004777 -0.003260) 37: 520.44 0.000334 1.69 0.000200 ( 0.004424 -0.012995 -0.003435) 38: 523.50 0.000290 1.47 0.000173 (-0.010958 0.004462 -0.005750) 39: 577.14 0.000221 1.12 0.000120 (-0.007522 -0.007210 -0.003346) 40: 583.58 0.004017 20.30 0.002148 (-0.034637 -0.029718 0.008059) 41: 641.63 0.002780 14.05 0.001352 ( 0.024236 0.027625 0.001157) 42: 656.64 0.003756 18.98 0.001785 ( 0.035929 0.019566 0.010541) 43: 690.98 0.000808 4.08 0.000365 (-0.010704 -0.009883 0.012354) 44: 717.07 0.003830 19.36 0.001667 (-0.032369 -0.008861 -0.023252) 45: 748.18 0.000364 1.84 0.000152 ( 0.009048 -0.005623 0.006194) 46: 766.23 0.000062 0.31 0.000025 (-0.002214 -0.002825 -0.003514) 47: 812.17 0.000593 3.00 0.000228 (-0.000152 -0.012911 0.007811) 48: 822.14 0.000270 1.36 0.000102 (-0.009155 -0.004050 0.001486) 49: 836.90 0.000043 0.22 0.000016 (-0.000271 0.003966 0.000328) 50: 866.52 0.003076 15.54 0.001108 (-0.032470 -0.005904 0.004296) 51: 909.38 0.000224 1.13 0.000077 (-0.008535 -0.001815 -0.000936) 52: 912.36 0.000340 1.72 0.000116 ( 0.002323 0.010088 -0.003035) 53: 925.05 0.000278 1.41 0.000094 (-0.001404 -0.009555 -0.000747) 54: 937.16 0.000389 1.97 0.000130 (-0.008838 -0.006000 -0.003949) 55: 942.07 0.001964 9.92 0.000650 (-0.022461 -0.011913 0.002020) 56: 951.89 0.001440 7.28 0.000472 ( 0.013007 -0.003450 -0.017062) 57: 960.49 0.000326 1.65 0.000106 (-0.000056 -0.006481 -0.008002) 58: 976.19 0.007140 36.08 0.002282 ( 0.026210 -0.003229 0.039812) 59: 978.93 0.001582 7.99 0.000504 (-0.002226 -0.018269 -0.012865) 60: 985.12 0.001874 9.47 0.000594 ( 0.005661 -0.019986 -0.012731) 61: 989.37 0.000019 0.09 0.000006 ( 0.001224 -0.001615 0.001343) 62: 995.25 0.003391 17.14 0.001063 (-0.030175 0.001211 0.012306) 63: 1007.59 0.001424 7.20 0.000441 ( 0.008117 -0.015251 -0.011941) 64: 1024.94 0.000216 1.09 0.000066 (-0.005623 0.003244 0.004847) 65: 1028.33 0.000510 2.58 0.000155 ( 0.010820 0.005995 0.001368) 66: 1037.03 0.000529 2.68 0.000159 (-0.005405 0.005905 0.009758) 67: 1045.17 0.001730 8.74 0.000516 (-0.019338 0.004884 -0.010891) 68: 1051.93 0.001369 6.92 0.000406 ( 0.007086 -0.015301 -0.011033) 69: 1062.50 0.000024 0.12 0.000007 ( 0.001986 -0.000152 -0.001786) 70: 1066.60 0.002182 11.02 0.000638 (-0.024227 -0.001811 0.006930) 71: 1073.46 0.000685 3.46 0.000199 (-0.012821 0.002655 0.005261) 72: 1097.44 0.000510 2.58 0.000145 (-0.011460 0.001960 0.003123) 73: 1106.62 0.000037 0.19 0.000011 (-0.001513 0.000358 -0.002845) 74: 1137.66 0.000147 0.74 0.000040 (-0.002659 0.002370 0.005248) 75: 1152.74 0.000256 1.30 0.000069 ( 0.006969 -0.004460 -0.000966) 76: 1159.88 0.000759 3.84 0.000204 ( 0.014096 -0.001176 -0.002038) 77: 1173.53 0.000122 0.61 0.000032 ( 0.001583 0.003280 0.004365) 78: 1189.61 0.000190 0.96 0.000050 (-0.005993 -0.003336 -0.001676) 79: 1196.76 0.000267 1.35 0.000070 (-0.006514 0.002490 0.004581) 80: 1201.17 0.000694 3.51 0.000180 ( 0.007148 0.006800 0.009111) 81: 1215.73 0.000193 0.97 0.000050 (-0.006309 0.000243 -0.003109) 82: 1232.82 0.000176 0.89 0.000045 (-0.000960 0.002525 0.006102) 83: 1242.21 0.000500 2.53 0.000126 (-0.010031 0.003368 0.003696) 84: 1245.98 0.000544 2.75 0.000136 ( 0.011239 -0.002601 0.001803) 85: 1250.03 0.001060 5.36 0.000265 ( 0.015017 0.005903 0.002095) 86: 1268.90 0.000701 3.54 0.000172 ( 0.002244 0.009213 0.009081) 87: 1275.95 0.000015 0.08 0.000004 (-0.000344 -0.001855 0.000280) 88: 1283.62 0.000263 1.33 0.000064 (-0.004676 -0.004451 0.004712) 89: 1290.29 0.000125 0.63 0.000030 ( 0.000469 -0.000425 -0.005452) 90: 1303.26 0.000048 0.24 0.000011 ( 0.000798 -0.001077 0.003112) 91: 1306.34 0.000910 4.60 0.000217 ( 0.013499 -0.000956 -0.005853) 92: 1317.43 0.000991 5.01 0.000235 ( 0.005734 -0.012085 0.007465) 93: 1327.72 0.000196 0.99 0.000046 ( 0.006093 0.002963 -0.000447) 94: 1357.43 0.000275 1.39 0.000063 ( 0.001152 -0.005015 -0.006066) 95: 1362.93 0.000919 4.64 0.000210 (-0.008028 0.008432 0.008648) 96: 1370.00 0.000822 4.16 0.000187 (-0.006227 0.010881 0.005491) 97: 1372.91 0.000917 4.63 0.000208 (-0.000803 -0.004788 -0.013594) 98: 1378.89 0.000688 3.48 0.000156 (-0.003972 0.009317 -0.007284) 99: 1387.68 0.002666 13.47 0.000600 ( 0.004141 -0.009327 0.022257) 100: 1388.20 0.001176 5.95 0.000264 ( 0.009905 -0.005578 0.011629) 101: 1391.33 0.000402 2.03 0.000090 (-0.001649 0.008664 -0.003519) 102: 1395.42 0.001005 5.08 0.000225 ( 0.014263 0.000202 0.004606) 103: 1400.88 0.002480 12.53 0.000552 (-0.000376 0.014274 -0.018671) 104: 1407.69 0.001201 6.07 0.000266 ( 0.003018 -0.015317 -0.004735) 105: 1410.99 0.000633 3.20 0.000140 ( 0.004261 0.009126 -0.006218) 106: 1412.67 0.001610 8.14 0.000356 (-0.010087 -0.013328 -0.008738) 107: 1420.66 0.002279 11.52 0.000501 (-0.017974 0.002452 0.013096) 108: 1431.89 0.001188 6.00 0.000259 ( 0.014302 0.004956 0.005455) 109: 1434.94 0.003028 15.30 0.000659 ( 0.018967 0.016075 -0.006360) 110: 1449.80 0.000667 3.37 0.000144 (-0.006824 -0.004827 -0.008584) 111: 1451.60 0.000755 3.81 0.000162 ( 0.003754 0.012115 0.001189) 112: 1455.82 0.000714 3.61 0.000153 (-0.000918 0.005540 -0.011019) 113: 1458.22 0.000455 2.30 0.000097 ( 0.000091 -0.001066 0.009806) 114: 1465.93 0.003703 18.71 0.000788 ( 0.002706 0.025895 0.010507) 115: 1469.36 0.000389 1.96 0.000083 ( 0.003859 0.004098 -0.007131) 116: 1471.93 0.001425 7.20 0.000302 ( 0.010098 -0.011286 -0.008532) 117: 1475.67 0.003037 15.35 0.000642 ( 0.012584 0.003084 0.021781) 118: 1476.97 0.001058 5.35 0.000224 (-0.014564 -0.001098 -0.003200) 119: 1480.27 0.000672 3.40 0.000142 (-0.006357 0.002091 0.009846) 120: 1484.09 0.004667 23.59 0.000981 ( 0.011179 -0.024142 -0.016541) 121: 1484.91 0.001216 6.15 0.000256 ( 0.004054 -0.004809 0.014698) 122: 1488.43 0.004121 20.83 0.000864 (-0.028385 -0.006847 0.003372) 123: 1490.29 0.000535 2.70 0.000112 ( 0.002672 0.005107 -0.008875) 124: 1533.87 0.001267 6.40 0.000258 (-0.001777 -0.012661 0.009707) 125: 1754.28 0.001921 9.71 0.000342 (-0.014888 -0.007460 0.008023) 126: 2265.46 0.005758 29.10 0.000793 ( 0.016357 0.021709 -0.007374) 127: 3020.76 0.002083 10.53 0.000215 ( 0.003354 0.003655 -0.013805) 128: 3042.27 0.001762 8.91 0.000181 (-0.005504 0.011408 0.004509) 129: 3057.61 0.000678 3.43 0.000069 ( 0.000315 -0.004513 0.006983) 130: 3058.46 0.003336 16.86 0.000340 ( 0.000574 -0.013370 -0.012701) 131: 3060.17 0.001927 9.74 0.000196 ( 0.007993 -0.009468 0.006553) 132: 3063.28 0.000111 0.56 0.000011 (-0.001913 0.001609 -0.002255) 133: 3063.53 0.004840 24.46 0.000493 ( 0.008111 0.000284 -0.020668) 134: 3067.24 0.000980 4.95 0.000100 (-0.004919 -0.001500 -0.008559) 135: 3071.25 0.000986 4.99 0.000100 ( 0.009859 0.000817 -0.001539) 136: 3073.95 0.001565 7.91 0.000159 ( 0.000998 0.008311 -0.009421) 137: 3083.23 0.002079 10.51 0.000210 ( 0.001984 -0.002896 0.014075) 138: 3092.17 0.002384 12.05 0.000241 ( 0.007449 -0.007189 -0.011550) 139: 3097.37 0.000204 1.03 0.000021 ( 0.001682 0.002218 0.003578) 140: 3110.03 0.001970 9.96 0.000198 ( 0.003706 -0.010738 0.008287) 141: 3121.83 0.001590 8.04 0.000159 ( 0.000499 -0.012598 0.000051) 142: 3128.54 0.002774 14.02 0.000277 ( 0.009772 -0.005319 0.012367) 143: 3135.94 0.001079 5.45 0.000107 ( 0.007373 0.001818 -0.007047) 144: 3138.48 0.000375 1.89 0.000037 ( 0.003693 -0.002645 0.004077) 145: 3149.83 0.004544 22.96 0.000450 ( 0.017768 -0.008096 -0.008304) 146: 3150.80 0.000441 2.23 0.000044 (-0.004321 0.000082 0.005001) 147: 3151.31 0.001099 5.55 0.000109 ( 0.003073 0.009802 -0.001813) 148: 3156.56 0.000948 4.79 0.000094 (-0.005583 -0.004410 -0.006565) 149: 3157.05 0.001685 8.51 0.000167 (-0.009420 0.008667 0.001630) 150: 3157.40 0.000754 3.81 0.000075 (-0.004320 -0.005830 -0.004681) 151: 3160.02 0.001669 8.43 0.000165 (-0.008401 -0.009702 0.000318) 152: 3160.46 0.001003 5.07 0.000099 ( 0.005070 0.003307 -0.007900) 153: 3162.65 0.001214 6.13 0.000120 (-0.005895 -0.008214 -0.004189) 154: 3167.24 0.000656 3.32 0.000065 (-0.006927 0.003834 0.001399) 155: 3176.67 0.001049 5.30 0.000103 ( 0.001088 -0.010068 -0.000717) 156: 3180.86 0.000029 0.15 0.000003 ( 0.000095 0.001686 -0.000051) 157: 3182.31 0.000198 1.00 0.000019 (-0.003970 0.000760 -0.001764) 158: 3276.42 0.000307 1.55 0.000029 (-0.003209 0.004211 0.001105) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 7 The total number of vibrations considered is 152 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 273.48 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 49.51 E(vib) ... 0.52 freq. 84.74 E(vib) ... 0.48 freq. 96.66 E(vib) ... 0.47 freq. 107.78 E(vib) ... 0.45 freq. 144.15 E(vib) ... 0.41 freq. 149.50 E(vib) ... 0.40 freq. 158.06 E(vib) ... 0.39 freq. 213.68 E(vib) ... 0.34 freq. 222.39 E(vib) ... 0.33 freq. 227.08 E(vib) ... 0.33 freq. 238.43 E(vib) ... 0.32 freq. 243.25 E(vib) ... 0.31 freq. 248.13 E(vib) ... 0.31 freq. 265.96 E(vib) ... 0.29 freq. 278.13 E(vib) ... 0.28 freq. 289.52 E(vib) ... 0.27 freq. 304.50 E(vib) ... 0.26 freq. 333.18 E(vib) ... 0.24 freq. 337.70 E(vib) ... 0.24 freq. 344.24 E(vib) ... 0.23 freq. 368.78 E(vib) ... 0.21 freq. 378.66 E(vib) ... 0.21 freq. 384.65 E(vib) ... 0.20 freq. 399.12 E(vib) ... 0.19 freq. 429.21 E(vib) ... 0.18 freq. 437.69 E(vib) ... 0.17 freq. 454.14 E(vib) ... 0.16 freq. 473.50 E(vib) ... 0.15 freq. 477.74 E(vib) ... 0.15 freq. 504.81 E(vib) ... 0.14 freq. 520.44 E(vib) ... 0.13 freq. 523.50 E(vib) ... 0.13 freq. 577.14 E(vib) ... 0.11 freq. 583.58 E(vib) ... 0.11 freq. 641.63 E(vib) ... 0.09 freq. 656.64 E(vib) ... 0.08 freq. 690.98 E(vib) ... 0.07 freq. 717.07 E(vib) ... 0.07 freq. 748.18 E(vib) ... 0.06 freq. 766.23 E(vib) ... 0.06 freq. 812.17 E(vib) ... 0.05 freq. 822.14 E(vib) ... 0.05 freq. 836.90 E(vib) ... 0.04 freq. 866.52 E(vib) ... 0.04 freq. 909.38 E(vib) ... 0.03 freq. 912.36 E(vib) ... 0.03 freq. 925.05 E(vib) ... 0.03 freq. 937.16 E(vib) ... 0.03 freq. 942.07 E(vib) ... 0.03 freq. 951.89 E(vib) ... 0.03 freq. 960.49 E(vib) ... 0.03 freq. 976.19 E(vib) ... 0.03 freq. 978.93 E(vib) ... 0.03 freq. 985.12 E(vib) ... 0.02 freq. 989.37 E(vib) ... 0.02 freq. 995.25 E(vib) ... 0.02 freq. 1007.59 E(vib) ... 0.02 freq. 1024.94 E(vib) ... 0.02 freq. 1028.33 E(vib) ... 0.02 freq. 1037.03 E(vib) ... 0.02 freq. 1045.17 E(vib) ... 0.02 freq. 1051.93 E(vib) ... 0.02 freq. 1062.50 E(vib) ... 0.02 freq. 1066.60 E(vib) ... 0.02 freq. 1073.46 E(vib) ... 0.02 freq. 1097.44 E(vib) ... 0.02 freq. 1106.62 E(vib) ... 0.02 freq. 1137.66 E(vib) ... 0.01 freq. 1152.74 E(vib) ... 0.01 freq. 1159.88 E(vib) ... 0.01 freq. 1173.53 E(vib) ... 0.01 freq. 1189.61 E(vib) ... 0.01 freq. 1196.76 E(vib) ... 0.01 freq. 1201.17 E(vib) ... 0.01 freq. 1215.73 E(vib) ... 0.01 freq. 1232.82 E(vib) ... 0.01 freq. 1242.21 E(vib) ... 0.01 freq. 1245.98 E(vib) ... 0.01 freq. 1250.03 E(vib) ... 0.01 freq. 1268.90 E(vib) ... 0.01 freq. 1275.95 E(vib) ... 0.01 freq. 1283.62 E(vib) ... 0.01 freq. 1290.29 E(vib) ... 0.01 freq. 1303.26 E(vib) ... 0.01 freq. 1306.34 E(vib) ... 0.01 freq. 1317.43 E(vib) ... 0.01 freq. 1327.72 E(vib) ... 0.01 freq. 1357.43 E(vib) ... 0.01 freq. 1362.93 E(vib) ... 0.01 freq. 1370.00 E(vib) ... 0.01 freq. 1372.91 E(vib) ... 0.01 freq. 1378.89 E(vib) ... 0.01 freq. 1387.68 E(vib) ... 0.00 freq. 1388.20 E(vib) ... 0.00 freq. 1391.33 E(vib) ... 0.00 freq. 1395.42 E(vib) ... 0.00 freq. 1400.88 E(vib) ... 0.00 freq. 1407.69 E(vib) ... 0.00 freq. 1410.99 E(vib) ... 0.00 freq. 1412.67 E(vib) ... 0.00 freq. 1420.66 E(vib) ... 0.00 freq. 1431.89 E(vib) ... 0.00 freq. 1434.94 E(vib) ... 0.00 freq. 1449.80 E(vib) ... 0.00 freq. 1451.60 E(vib) ... 0.00 freq. 1455.82 E(vib) ... 0.00 freq. 1458.22 E(vib) ... 0.00 freq. 1465.93 E(vib) ... 0.00 freq. 1469.36 E(vib) ... 0.00 freq. 1471.93 E(vib) ... 0.00 freq. 1475.67 E(vib) ... 0.00 freq. 1476.97 E(vib) ... 0.00 freq. 1480.27 E(vib) ... 0.00 freq. 1484.09 E(vib) ... 0.00 freq. 1484.91 E(vib) ... 0.00 freq. 1488.43 E(vib) ... 0.00 freq. 1490.29 E(vib) ... 0.00 freq. 1533.87 E(vib) ... 0.00 freq. 1754.28 E(vib) ... 0.00 freq. 2265.46 E(vib) ... 0.00 freq. 3020.76 E(vib) ... 0.00 freq. 3042.27 E(vib) ... 0.00 freq. 3057.61 E(vib) ... 0.00 freq. 3058.46 E(vib) ... 0.00 freq. 3060.17 E(vib) ... 0.00 freq. 3063.28 E(vib) ... 0.00 freq. 3063.53 E(vib) ... 0.00 freq. 3067.24 E(vib) ... 0.00 freq. 3071.25 E(vib) ... 0.00 freq. 3073.95 E(vib) ... 0.00 freq. 3083.23 E(vib) ... 0.00 freq. 3092.17 E(vib) ... 0.00 freq. 3097.37 E(vib) ... 0.00 freq. 3110.03 E(vib) ... 0.00 freq. 3121.83 E(vib) ... 0.00 freq. 3128.54 E(vib) ... 0.00 freq. 3135.94 E(vib) ... 0.00 freq. 3138.48 E(vib) ... 0.00 freq. 3149.83 E(vib) ... 0.00 freq. 3150.80 E(vib) ... 0.00 freq. 3151.31 E(vib) ... 0.00 freq. 3156.56 E(vib) ... 0.00 freq. 3157.05 E(vib) ... 0.00 freq. 3157.40 E(vib) ... 0.00 freq. 3160.02 E(vib) ... 0.00 freq. 3160.46 E(vib) ... 0.00 freq. 3162.65 E(vib) ... 0.00 freq. 3167.24 E(vib) ... 0.00 freq. 3176.67 E(vib) ... 0.00 freq. 3180.86 E(vib) ... 0.00 freq. 3182.31 E(vib) ... 0.00 freq. 3276.42 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -780.77568969 Eh Zero point energy ... 0.48889849 Eh 306.79 kcal/mol Thermal vibrational correction ... 0.01684501 Eh 10.57 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -780.26711365 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01967755 Eh 12.35 kcal/mol Non-thermal (ZPE) correction 0.48889849 Eh 306.79 kcal/mol ----------------------------------------------------------------------- Total correction 0.50857605 Eh 319.14 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -780.26711365 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -780.26616944 Eh Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.025821 0.006500 0.006022 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.02796832 Eh 17.55 kcal/mol Rotational entropy ... 0.01602790 Eh 10.06 kcal/mol Translational entropy ... 0.02029611 Eh 12.74 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.06429234 Eh 40.34 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12: non-linear molecules ----------------------------------- | sn= 1 | S(rot)= 0.01602790 Eh 10.06 kcal/mol| | sn= 2 | S(rot)= 0.01537344 Eh 9.65 kcal/mol| | sn= 3 | S(rot)= 0.01499061 Eh 9.41 kcal/mol| | sn= 4 | S(rot)= 0.01471899 Eh 9.24 kcal/mol| | sn= 5 | S(rot)= 0.01450830 Eh 9.10 kcal/mol| | sn= 6 | S(rot)= 0.01433615 Eh 9.00 kcal/mol| | sn= 7 | S(rot)= 0.01419061 Eh 8.90 kcal/mol| | sn= 8 | S(rot)= 0.01406453 Eh 8.83 kcal/mol| | sn= 9 | S(rot)= 0.01395332 Eh 8.76 kcal/mol| | sn=10 | S(rot)= 0.01385384 Eh 8.69 kcal/mol| | sn=11 | S(rot)= 0.01376385 Eh 8.64 kcal/mol| | sn=12 | S(rot)= 0.01368170 Eh 8.59 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.01015274 Eh 6.37 kcal/mol| | Cinfv | S(rot)= 0.01080719 Eh 6.78 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -780.26616944 Eh Total entropy correction ... -0.06429234 Eh -40.34 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -780.33046177 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.44522792 Eh 279.38 kcal/mol Maximum memory used throughout the entire PROP-calculation: 363.8 MB Actual Hessian File stored as 5_tsopt.010.hess ------------------------------------------------------------------------------ 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.775689693 Eh Current gradient norm .... 0.004138379 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.467 Evaluating recalculated hessian .... (read) (Reading Exact Hessian)... InHessName: 5_tsopt.hess The file <5_tsopt.hess> is opened as a .hess file done done Projecting the Hessian .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.000272166 0.001399736 0.002495078 0.002965896 0.003406437 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00027217 and components: 1. 0.00010815 2. -0.00014178 3. 0.00031951 4. 0.00025433 5. 0.00120299 6. 0.00185152 7. -0.01191611 8. 0.03279212 9. 0.02860272 10. 0.00145237 11. -0.00018809 12. 0.00001730 13. 0.00241472 14. 0.00600379 15. -0.01529806 16. -0.02001894 17. -0.01750262 18. -0.00740826 19. -0.00522665 20. -0.00574841 21. -0.00168413 22. 0.00119374 23. -0.00006109 24. 0.00003079 25. 0.00008430 26. 0.00015991 27. -0.00001137 28. -0.00007948 29. 0.00017319 30. -0.00009751 31. -0.00085869 32. 0.00167342 33. 0.00029712 34. 0.00043687 35. -0.00027168 36. -0.00627255 37. -0.00250306 38. -0.00099459 39. 0.00034157 40. -0.00043699 41. 0.00010522 42. -0.00018148 43. -0.00050631 44. -0.00056938 45. -0.00083169 46. -0.00061793 47. 0.00005543 48. 0.18171487 49. -0.34574458 50. 0.00337299 51. 0.00196952 52. 0.00003109 53. -0.00004216 54. 0.00196896 55. -0.00028491 56. -0.00019164 57. 0.00020773 58. 0.00007404 59. -0.00028189 60. -0.00006468 61. 0.00022940 62. -0.00017870 63. 0.00249517 64. -0.00179544 65. 0.00062968 66. -0.00079742 67. -0.00142408 68. 0.00089746 69. -0.00091193 70. 0.00012417 71. 0.00124712 72. 0.00058388 73. -0.00049157 74. -0.00052035 75. 0.00088463 76. -0.00079334 77. 0.00572283 78. -0.00126100 79. -0.00455370 80. -0.00040088 81. 0.00038196 82. -0.00196860 83. -0.00567065 84. 0.00730626 85. 0.00057302 86. -0.00050396 87. -0.01208270 88. 0.00907958 89. -0.00094504 90. 0.02340711 91. -0.01732239 92. -0.00073522 93. -0.00409188 94. 0.01486770 95. -0.00502821 96. -0.00450708 97. -0.00128702 98. -0.00022136 99. 0.00370337 100. 0.14097577 101. 0.01242070 102. -0.04010820 103. -0.01345127 104. 0.00717996 105. -0.00352854 106. -0.01623375 107. 0.01463991 108. -0.00336336 109. -0.00336162 110. 0.01583059 111. 0.00626924 112. -0.00536740 113. -0.00226508 114. -0.00076009 115. -0.00183615 116. 0.00371114 117. 0.00090154 118. 0.00085033 119. -0.00305830 120. -0.00112193 121. -0.00316802 122. 0.00551147 123. 0.00382454 124. 0.00335658 125. -0.00217853 126. 0.00086934 127. -0.00203471 128. -0.00383773 129. 0.00049891 130. -0.00070154 131. -0.00403992 132. 0.00208633 133. 0.00157261 134. 0.00041120 135. 0.00001375 136. 0.00067242 137. -0.00764408 138. 0.00239366 139. 0.00275048 140. 0.00176608 141. 0.01143880 142. 0.00898083 143. 0.00451461 144. -0.19489052 145. 0.01797379 146. 0.00149077 147. -0.00784069 148. 0.01234016 149. 0.00275898 150. -0.01738818 151. 0.00655903 152. 0.00010398 153. -0.01611473 154. 0.01186779 155. -0.01137126 156. 0.00573610 157. 0.00127908 158. 0.00994329 159. -0.01046500 160. -0.00349805 161. -0.00577828 162. 0.00518643 163. 0.01015459 164. 0.00396943 165. 0.00144275 166. 0.00383055 167. -0.00182905 168. 0.00271039 169. 0.00305278 170. -0.00848752 171. 0.05391475 172. 0.00037183 173. -0.00057078 174. 0.00035582 175. -0.00055477 176. 0.00459707 177. 0.00133417 178. 0.00622625 179. 0.00222625 180. 0.00370498 181. -0.01109987 182. -0.01009407 183. -0.00843488 184. -0.00927635 185. -0.01093555 186. -0.00944068 187. -0.00916777 188. -0.01027614 189. -0.00791521 190. -0.00610273 191. -0.01334118 192. -0.01208863 193. 0.00914583 194. 0.00665860 195. 0.00430456 196. 0.00955439 197. 0.00181733 198. 0.00471312 199. -0.00974055 200. -0.00008594 201. 0.00830601 202. -0.00002869 203. -0.01813249 204. -0.01807525 205. 0.00754350 206. 0.01487816 207. 0.01413093 208. -0.00293515 209. 0.02460958 210. 0.00439951 211. 0.02180606 212. 0.02625862 213. 0.11320809 214. 0.13606993 215. 0.14052249 216. -0.00105579 217. -0.07074222 218. 0.09988008 219. -0.01576189 220. -0.06591868 221. 0.10470363 222. -0.01093835 223. 0.02878915 224. 0.01313984 225. 0.03043201 226. 0.02456272 227. 0.00891341 228. 0.03465844 229. -0.03067205 230. -0.02303217 231. -0.02333479 232. -0.02291920 233. -0.03025646 234. -0.02261657 235. -0.06646702 236. -0.06413730 237. -0.06949526 238. -0.06685889 239. -0.06452917 240. -0.06988713 241. -0.00388151 242. 0.00052264 243. -0.00383575 244. 0.00038088 245. 0.00478503 246. 0.00042665 247. -0.03104590 248. -0.03354572 249. -0.02953364 250. -0.03740617 251. -0.03990599 252. -0.03589391 253. -0.02565594 254. -0.02021599 255. 0.17905081 256. 0.18449076 257. 0.18105765 258. 0.10187111 259. 0.00411869 260. 0.12078422 261. -0.02364910 262. -0.11125848 263. -0.20901090 264. -0.09234536 265. 0.00055622 266. -0.01976250 267. -0.21951715 268. -0.01784493 269. -0.03816366 270. -0.23791831 271. 0.20826319 272. 0.20424684 273. 0.22037327 274. 0.21181111 275. 0.20779476 276. 0.22392119 277. -0.10201895 278. -0.11296427 279. -0.11899145 280. -0.09695355 281. -0.10789886 282. -0.11392604 283. 0.00227755 284. -0.03086425 285. -0.02755787 286. -0.00612411 287. -0.03926591 288. -0.03595953 289. 0.01210788 290. 0.01547517 291. 0.01846083 292. 0.00774923 293. 0.00626215 294. 0.00504407 295. 0.00781121 296. 0.00632413 297. 0.01837704 298. 0.00510604 299. 0.01202410 300. 0.01539139 301. -0.00389709 302. 0.01680811 303. -0.00179481 304. -0.03902657 Lambda that maximizes along the TS mode: 0.00000014 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00011376 step = 0.00011376 In cycle 2: lambdaN = -0.00011382 step = 0.00000006 In cycle 3: lambdaN = -0.00011382 step = 0.00000000 Lambda that minimizes along all other modes: -0.00011382 The final length of the internal step .... 0.1061 Converting the step to Cartesian space: Initial RMS(Int)= 0.0060880896 Transforming coordinates: Iter 0: RMS(Cart)= 0.0127164747 RMS(Int)= 0.5094275694 done Storing new coordinates .... done The predicted energy change is .... -0.000057451 Previously predicted energy change .... -0.000112384 Actually observed energy change .... -0.000069670 Ratio of predicted to observed change .... 0.619925819 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000696700 0.0000050000 NO RMS gradient 0.0001615974 0.0001000000 NO MAX gradient 0.0018011961 0.0003000000 NO RMS step 0.0060880896 0.0020000000 NO MAX step 0.0291352438 0.0040000000 NO ........................................................ Max(Bonds) 0.0125 Max(Angles) 0.58 Max(Dihed) 1.67 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3316 0.000060 -0.0000 1.3315 2. B(C 2,C 1) 1.5136 -0.000125 0.0002 1.5138 3. B(C 3,C 2) 1.5386 0.000015 -0.0000 1.5385 4. B(C 4,C 2) 1.5335 -0.000104 0.0003 1.5338 5. B(C 5,C 4) 1.5285 -0.000005 0.0000 1.5285 6. B(C 6,C 5) 1.5425 -0.000052 -0.0000 1.5425 7. B(C 7,C 6) 1.5480 -0.000322 0.0003 1.5484 8. B(C 8,C 6) 1.5208 0.000004 0.0004 1.5212 9. B(C 9,C 8) 1.4999 -0.000195 0.0008 1.5007 10. B(C 10,C 9) 1.5219 0.000030 0.0000 1.5219 11. B(C 11,C 10) 1.5183 -0.000003 0.0001 1.5184 12. B(C 12,C 11) 1.5372 -0.000052 0.0002 1.5373 13. B(C 13,C 12) 1.5382 0.000060 -0.0002 1.5379 14. B(C 14,C 12) 1.5381 -0.000185 0.0007 1.5388 15. B(C 15,C 8) 1.4200 -0.000380 -0.0002 1.4198 16. B(C 15,C 12) 1.5471 -0.000337 0.0001 1.5473 17. B(C 16,C 15) 1.5175 0.000242 -0.0019 1.5156 18. B(C 17,C 16) 1.5367 0.000295 -0.0001 1.5366 19. B(C 18,C 17) 1.5235 -0.000124 0.0005 1.5240 20. B(C 18,C 6) 1.5519 -0.000024 -0.0002 1.5516 21. B(C 19,C 18) 1.5297 0.000073 -0.0001 1.5296 22. B(C 19,C 2) 1.5417 0.000049 -0.0001 1.5416 23. B(H 20,C 0) 1.0921 0.000002 0.0000 1.0921 24. B(H 21,C 0) 1.0910 -0.000007 0.0000 1.0910 25. B(H 22,C 1) 1.0971 -0.000005 0.0000 1.0971 26. B(H 23,C 3) 1.1000 0.000004 -0.0000 1.1000 27. B(H 24,C 3) 1.1001 0.000002 -0.0000 1.1000 28. B(H 25,C 3) 1.0992 -0.000010 0.0000 1.0992 29. B(H 26,C 4) 1.1006 0.000006 -0.0000 1.1006 30. B(H 27,C 4) 1.1018 0.000001 0.0000 1.1019 31. B(H 28,C 5) 1.1001 0.000021 -0.0000 1.1001 32. B(H 29,C 5) 1.1029 0.000016 -0.0000 1.1029 33. B(H 30,C 7) 1.0993 -0.000015 0.0000 1.0993 34. B(H 31,C 7) 1.0988 -0.000112 0.0003 1.0991 35. B(H 32,C 7) 1.0975 -0.000013 0.0000 1.0975 36. B(H 33,C 9) 1.1071 0.000029 -0.0002 1.1069 37. B(H 34,C 9) 1.0970 0.000070 -0.0000 1.0970 38. B(H 35,C 10) 1.1019 0.000032 -0.0001 1.1018 39. B(H 36,C 10) 1.0974 -0.000004 0.0000 1.0975 40. B(H 37,C 11) 1.1034 0.000006 -0.0000 1.1034 41. B(H 38,C 11) 1.0993 0.000002 0.0000 1.0993 42. B(H 39,C 13) 1.0975 -0.000068 0.0001 1.0976 43. B(H 40,C 13) 1.1000 -0.000051 0.0000 1.1001 44. B(H 41,C 13) 1.0988 -0.000029 -0.0000 1.0988 45. B(H 42,C 14) 1.0995 0.000103 -0.0001 1.0995 46. B(H 43,C 14) 1.1002 0.000010 -0.0001 1.1002 47. B(H 44,C 14) 1.0988 0.000015 0.0000 1.0988 48. B(H 45,C 15) 1.2459 -0.001801 0.0125 1.2584 49. B(H 45,C 8) 1.4010 -0.001101 -0.0004 1.4005 0.35 50. B(H 46,C 16) 1.0995 -0.000043 -0.0002 1.0993 51. B(H 47,C 16) 1.0998 -0.000028 0.0005 1.1003 52. B(H 48,C 17) 1.0995 0.000026 -0.0000 1.0994 53. B(H 49,C 17) 1.0982 0.000034 -0.0001 1.0982 54. B(H 50,C 18) 1.1070 0.000021 -0.0001 1.1069 55. B(H 51,C 19) 1.1030 -0.000034 0.0001 1.1031 56. B(H 52,C 19) 1.1023 -0.000007 0.0000 1.1024 57. A(H 20,C 0,H 21) 116.63 -0.000005 0.00 116.64 58. A(C 1,C 0,H 21) 120.66 -0.000008 0.01 120.66 59. A(C 1,C 0,H 20) 122.71 0.000013 -0.01 122.70 60. A(C 2,C 1,H 22) 114.11 -0.000052 0.03 114.13 61. A(C 0,C 1,C 2) 127.23 0.000038 -0.03 127.20 62. A(C 0,C 1,H 22) 118.66 0.000015 0.00 118.66 63. A(C 4,C 2,C 19) 108.24 0.000026 -0.02 108.22 64. A(C 3,C 2,C 4) 111.04 0.000015 -0.00 111.03 65. A(C 1,C 2,C 4) 111.85 -0.000009 -0.01 111.84 66. A(C 1,C 2,C 3) 107.21 -0.000021 0.02 107.23 67. A(C 3,C 2,C 19) 110.71 -0.000004 0.00 110.71 68. A(C 1,C 2,C 19) 107.77 -0.000008 0.00 107.77 69. A(H 24,C 3,H 25) 107.89 -0.000009 0.01 107.90 70. A(H 23,C 3,H 25) 107.72 0.000003 -0.00 107.72 71. A(H 23,C 3,H 24) 107.53 -0.000015 0.01 107.54 72. A(C 2,C 3,H 23) 110.44 0.000011 -0.00 110.44 73. A(C 2,C 3,H 25) 110.11 -0.000001 0.00 110.11 74. A(C 2,C 3,H 24) 112.95 0.000009 -0.01 112.94 75. A(C 5,C 4,H 26) 108.84 0.000019 -0.00 108.84 76. A(C 2,C 4,H 27) 109.03 -0.000037 -0.00 109.03 77. A(C 2,C 4,C 5) 113.20 -0.000010 -0.01 113.19 78. A(C 2,C 4,H 26) 109.81 0.000007 0.01 109.82 79. A(C 5,C 4,H 27) 109.50 0.000052 -0.01 109.49 80. A(H 26,C 4,H 27) 106.21 -0.000031 0.02 106.23 81. A(C 6,C 5,H 28) 109.93 0.000003 0.02 109.94 82. A(C 4,C 5,C 6) 112.76 0.000050 -0.05 112.71 83. A(C 4,C 5,H 28) 108.73 -0.000039 0.03 108.76 84. A(C 4,C 5,H 29) 109.35 0.000004 0.00 109.35 85. A(C 6,C 5,H 29) 109.10 0.000023 -0.01 109.09 86. A(H 28,C 5,H 29) 106.81 -0.000046 0.01 106.82 87. A(C 5,C 6,C 18) 109.07 0.000038 -0.01 109.05 88. A(C 7,C 6,C 18) 111.93 -0.000177 0.09 112.02 89. A(C 8,C 6,C 18) 109.34 0.000073 -0.10 109.24 90. A(C 7,C 6,C 8) 103.88 0.000082 0.08 103.96 91. A(C 5,C 6,C 8) 112.23 -0.000120 -0.03 112.20 92. A(C 5,C 6,C 7) 110.35 0.000098 -0.03 110.32 93. A(H 30,C 7,H 32) 107.53 -0.000103 0.05 107.58 94. A(C 6,C 7,H 32) 109.96 -0.000017 0.05 110.01 95. A(H 30,C 7,H 31) 108.19 0.000057 -0.05 108.14 96. A(C 6,C 7,H 31) 112.29 -0.000230 0.11 112.39 97. A(C 6,C 7,H 30) 110.81 0.000170 -0.10 110.71 98. A(H 31,C 7,H 32) 107.90 0.000127 -0.06 107.84 99. A(C 6,C 8,C 15) 119.85 0.000094 -0.11 119.74 100. A(C 15,C 8,H 45) 52.41 -0.000484 0.58 52.99 101. A(C 9,C 8,H 45) 107.79 0.000335 -0.08 107.72 102. A(C 6,C 8,H 45) 109.25 -0.000018 0.12 109.37 103. A(C 6,C 8,C 9) 119.17 -0.000134 0.04 119.22 104. A(C 9,C 8,C 15) 120.97 0.000046 0.05 121.02 105. A(C 8,C 9,C 10) 115.10 0.000052 -0.03 115.06 106. A(C 10,C 9,H 34) 111.62 0.000027 -0.05 111.57 107. A(H 33,C 9,H 34) 105.35 -0.000006 -0.03 105.32 108. A(C 8,C 9,H 34) 109.55 0.000041 -0.04 109.51 109. A(C 10,C 9,H 33) 110.83 0.000076 0.03 110.87 110. A(C 8,C 9,H 33) 103.68 -0.000210 0.12 103.80 111. A(C 9,C 10,C 11) 110.17 -0.000144 0.06 110.23 112. A(C 11,C 10,H 36) 111.00 0.000050 -0.04 110.96 113. A(H 35,C 10,H 36) 106.09 -0.000013 0.00 106.09 114. A(C 9,C 10,H 36) 109.15 0.000054 -0.01 109.14 115. A(C 11,C 10,H 35) 110.74 0.000041 -0.04 110.70 116. A(C 9,C 10,H 35) 109.61 0.000019 0.01 109.62 117. A(C 10,C 11,C 12) 112.74 -0.000019 -0.01 112.73 118. A(H 37,C 11,H 38) 106.58 -0.000018 -0.00 106.58 119. A(C 12,C 11,H 38) 108.42 0.000047 -0.02 108.39 120. A(C 10,C 11,H 38) 111.01 0.000040 -0.03 110.98 121. A(C 12,C 11,H 37) 108.89 0.000012 0.00 108.89 122. A(C 10,C 11,H 37) 109.00 -0.000062 0.06 109.05 123. A(C 11,C 12,C 14) 110.81 0.000135 -0.05 110.75 124. A(C 11,C 12,C 13) 107.86 -0.000061 0.09 107.95 125. A(C 14,C 12,C 15) 109.26 0.000091 -0.11 109.15 126. A(C 13,C 12,C 15) 109.30 -0.000209 0.16 109.46 127. A(C 11,C 12,C 15) 110.71 -0.000022 -0.01 110.71 128. A(C 13,C 12,C 14) 108.86 0.000061 -0.08 108.78 129. A(H 39,C 13,H 41) 107.44 -0.000054 0.03 107.47 130. A(H 40,C 13,H 41) 107.54 -0.000024 0.02 107.56 131. A(C 12,C 13,H 41) 108.09 -0.000041 -0.00 108.09 132. A(H 39,C 13,H 40) 109.01 -0.000097 0.01 109.02 133. A(C 12,C 13,H 40) 111.80 0.000022 0.02 111.81 134. A(C 12,C 13,H 39) 112.73 0.000183 -0.07 112.67 135. A(H 43,C 14,H 44) 107.77 0.000028 -0.02 107.75 136. A(H 42,C 14,H 44) 107.45 -0.000010 0.02 107.47 137. A(C 12,C 14,H 44) 109.39 0.000120 -0.06 109.33 138. A(H 42,C 14,H 43) 108.18 0.000062 -0.00 108.17 139. A(C 12,C 14,H 43) 112.14 -0.000018 0.02 112.16 140. A(C 12,C 14,H 42) 111.73 -0.000176 0.04 111.77 141. A(C 16,C 15,H 45) 107.48 -0.000239 0.56 108.03 142. A(C 12,C 15,C 16) 116.18 0.000062 0.02 116.21 143. A(C 12,C 15,H 45) 107.46 0.000217 -0.35 107.11 144. A(C 8,C 15,H 45) 63.01 -0.000045 -0.29 62.72 145. A(C 8,C 15,C 16) 120.83 -0.000115 -0.00 120.82 146. A(C 8,C 15,C 12) 122.36 0.000059 -0.01 122.35 147. A(H 46,C 16,H 47) 104.87 -0.000158 -0.02 104.86 148. A(C 15,C 16,C 17) 117.39 0.000136 -0.01 117.38 149. A(C 17,C 16,H 47) 110.20 0.000387 -0.18 110.02 150. A(C 15,C 16,H 47) 104.94 -0.000138 -0.36 104.58 151. A(C 17,C 16,H 46) 111.36 -0.000148 0.26 111.61 152. A(C 15,C 16,H 46) 107.19 -0.000115 0.28 107.47 153. A(C 16,C 17,C 18) 113.65 -0.000227 0.11 113.76 154. A(C 18,C 17,H 49) 109.03 -0.000104 0.05 109.08 155. A(C 16,C 17,H 49) 109.46 0.000089 0.08 109.54 156. A(C 18,C 17,H 48) 108.72 0.000121 -0.07 108.65 157. A(H 48,C 17,H 49) 105.86 -0.000005 -0.00 105.85 158. A(C 16,C 17,H 48) 109.82 0.000141 -0.17 109.65 159. A(C 6,C 18,C 17) 111.59 0.000099 -0.06 111.53 160. A(C 19,C 18,H 50) 107.50 -0.000093 0.05 107.55 161. A(C 17,C 18,H 50) 108.51 -0.000065 0.06 108.57 162. A(C 6,C 18,H 50) 106.11 0.000015 0.01 106.11 163. A(C 17,C 18,C 19) 110.68 0.000061 -0.08 110.59 164. A(C 6,C 18,C 19) 112.21 -0.000030 0.03 112.24 165. A(H 51,C 19,H 52) 105.96 0.000012 0.00 105.96 166. A(C 18,C 19,H 52) 108.40 -0.000025 0.03 108.43 167. A(C 2,C 19,H 52) 109.64 -0.000012 0.02 109.66 168. A(C 18,C 19,H 51) 109.29 0.000034 -0.05 109.24 169. A(C 2,C 19,H 51) 108.83 0.000008 -0.01 108.82 170. A(C 2,C 19,C 18) 114.37 -0.000015 0.01 114.39 171. A(C 8,H 45,C 15) 64.58 0.000528 -0.29 64.29 172. D(H 22,C 1,C 0,H 20) -179.25 -0.000012 -0.01 -179.26 173. D(C 2,C 1,C 0,H 21) 179.10 -0.000013 -0.01 179.10 174. D(H 22,C 1,C 0,H 21) 0.23 -0.000008 0.00 0.24 175. D(C 2,C 1,C 0,H 20) -0.38 -0.000018 -0.02 -0.40 176. D(C 3,C 2,C 1,C 0) -116.80 -0.000034 0.39 -116.41 177. D(C 4,C 2,C 1,H 22) -175.95 -0.000040 0.39 -175.56 178. D(C 19,C 2,C 1,C 0) 123.99 -0.000014 0.37 124.37 179. D(C 4,C 2,C 1,C 0) 5.14 -0.000035 0.40 5.54 180. D(C 3,C 2,C 1,H 22) 62.11 -0.000039 0.38 62.49 181. D(H 24,C 3,C 2,C 19) -59.70 -0.000015 0.07 -59.63 182. D(H 24,C 3,C 2,C 4) 60.56 0.000025 0.04 60.61 183. D(H 23,C 3,C 2,C 4) -178.97 0.000020 0.04 -178.93 184. D(H 23,C 3,C 2,C 1) -56.53 0.000005 0.05 -56.48 185. D(H 24,C 3,C 2,C 1) -176.99 0.000009 0.05 -176.94 186. D(H 23,C 3,C 2,C 19) 60.77 -0.000019 0.07 60.83 187. D(H 26,C 4,C 2,C 19) 175.84 0.000012 0.05 175.89 188. D(C 5,C 4,C 2,C 1) 172.55 -0.000010 0.04 172.59 189. D(H 26,C 4,C 2,C 3) 54.13 -0.000010 0.06 54.19 190. D(H 26,C 4,C 2,C 1) -65.58 0.000012 0.03 -65.55 191. D(C 5,C 4,C 2,C 19) 53.97 -0.000011 0.05 54.03 192. D(C 5,C 4,C 2,C 3) -67.74 -0.000032 0.06 -67.67 193. D(H 28,C 5,C 4,H 27) -57.37 0.000022 -0.14 -57.51 194. D(H 28,C 5,C 4,H 26) 58.34 0.000023 -0.13 58.21 195. D(C 6,C 5,C 4,H 27) 64.80 0.000031 -0.14 64.67 196. D(H 28,C 5,C 4,C 2) -179.25 0.000039 -0.13 -179.38 197. D(C 6,C 5,C 4,H 26) -179.49 0.000032 -0.12 -179.61 198. D(C 6,C 5,C 4,C 2) -57.08 0.000048 -0.12 -57.20 199. D(C 8,C 6,C 5,C 4) 175.32 -0.000007 -0.07 175.26 200. D(C 7,C 6,C 5,H 29) 168.97 0.000028 0.03 169.00 201. D(C 7,C 6,C 5,C 4) -69.33 0.000083 -0.01 -69.34 202. D(C 7,C 6,C 5,H 28) 52.16 0.000069 0.01 52.17 203. D(C 8,C 6,C 5,H 29) 53.63 -0.000062 -0.03 53.59 204. D(C 8,C 6,C 5,H 28) -63.18 -0.000022 -0.05 -63.24 205. D(H 31,C 7,C 6,C 8) -52.84 -0.000085 0.62 -52.22 206. D(H 31,C 7,C 6,C 5) -173.32 -0.000040 0.62 -172.70 207. D(H 30,C 7,C 6,C 18) -173.88 -0.000001 0.54 -173.34 208. D(H 30,C 7,C 6,C 8) 68.27 -0.000049 0.56 68.83 209. D(H 31,C 7,C 6,C 18) 65.01 -0.000037 0.59 65.61 210. D(H 30,C 7,C 6,C 5) -52.21 -0.000004 0.56 -51.65 211. D(C 15,C 8,C 6,C 7) 85.83 0.000016 -0.45 85.39 212. D(C 15,C 8,C 6,C 5) -154.96 0.000121 -0.45 -155.41 213. D(C 9,C 8,C 6,C 18) 147.66 -0.000077 0.20 147.86 214. D(C 9,C 8,C 6,C 7) -92.71 -0.000202 0.30 -92.41 215. D(C 9,C 8,C 6,C 5) 26.50 -0.000096 0.30 26.80 216. D(C 15,C 8,C 6,C 18) -33.80 0.000141 -0.55 -34.35 217. D(H 33,C 9,C 8,H 45) -166.46 0.000253 -0.31 -166.77 218. D(H 33,C 9,C 8,C 15) -110.14 -0.000142 0.33 -109.81 219. D(H 33,C 9,C 8,C 6) 68.39 0.000080 -0.43 67.96 220. D(C 10,C 9,C 8,H 45) -45.25 0.000231 -0.20 -45.45 221. D(C 10,C 9,C 8,C 15) 11.08 -0.000164 0.44 11.51 222. D(C 10,C 9,C 8,C 6) -170.40 0.000058 -0.33 -170.72 223. D(H 35,C 10,C 9,H 33) -164.24 -0.000049 0.16 -164.08 224. D(H 35,C 10,C 9,C 8) 78.52 0.000133 0.00 78.52 225. D(C 11,C 10,C 9,H 34) -169.24 0.000041 0.11 -169.12 226. D(C 11,C 10,C 9,H 33) 73.66 -0.000018 0.16 73.82 227. D(C 11,C 10,C 9,C 8) -43.57 0.000164 -0.00 -43.57 228. D(H 35,C 10,C 9,H 34) -47.15 0.000010 0.12 -47.03 229. D(H 37,C 11,C 10,H 35) -179.99 0.000050 -0.17 -180.16 230. D(H 37,C 11,C 10,C 9) -58.57 0.000005 -0.13 -58.70 231. D(H 37,C 11,C 10,H 36) 62.44 0.000009 -0.12 62.32 232. D(C 12,C 11,C 10,H 36) -176.52 -0.000031 -0.08 -176.61 233. D(C 12,C 11,C 10,H 35) -58.96 0.000010 -0.13 -59.09 234. D(C 12,C 11,C 10,C 9) 62.46 -0.000036 -0.09 62.37 235. D(C 14,C 12,C 11,H 38) -47.63 -0.000043 -0.33 -47.96 236. D(C 14,C 12,C 11,H 37) -163.21 -0.000054 -0.32 -163.53 237. D(C 14,C 12,C 11,C 10) 75.69 0.000029 -0.39 75.31 238. D(C 13,C 12,C 11,H 38) 71.43 0.000072 -0.40 71.03 239. D(C 13,C 12,C 11,H 37) -44.15 0.000061 -0.39 -44.54 240. D(C 13,C 12,C 11,C 10) -165.25 0.000144 -0.45 -165.70 241. D(H 40,C 13,C 12,C 15) -54.43 0.000024 -0.16 -54.59 242. D(H 40,C 13,C 12,C 14) -173.70 0.000001 -0.07 -173.77 243. D(H 40,C 13,C 12,C 11) 66.01 -0.000160 -0.02 65.99 244. D(H 39,C 13,C 12,C 15) 68.79 0.000050 -0.18 68.61 245. D(H 39,C 13,C 12,C 14) -50.48 0.000027 -0.09 -50.57 246. D(H 39,C 13,C 12,C 11) -170.77 -0.000134 -0.04 -170.81 247. D(H 43,C 14,C 12,C 15) 65.84 0.000051 0.28 66.13 248. D(H 43,C 14,C 12,C 13) -174.86 -0.000112 0.37 -174.50 249. D(H 43,C 14,C 12,C 11) -56.40 -0.000069 0.40 -56.00 250. D(H 42,C 14,C 12,C 15) -55.81 0.000111 0.24 -55.56 251. D(H 42,C 14,C 12,C 13) 63.49 -0.000053 0.32 63.82 252. D(H 42,C 14,C 12,C 11) -178.05 -0.000009 0.36 -177.69 253. D(C 16,C 15,C 12,C 14) 78.91 -0.000165 0.75 79.66 254. D(C 16,C 15,C 12,C 13) -40.11 -0.000169 0.82 -39.29 255. D(C 8,C 15,C 12,C 14) -110.11 -0.000133 0.81 -109.29 256. D(C 8,C 15,C 12,C 13) 130.87 -0.000137 0.88 131.75 257. D(C 8,C 15,C 12,C 11) 12.19 0.000081 0.67 12.86 258. D(C 16,C 15,C 8,H 45) -95.08 0.000271 -0.54 -95.62 259. D(C 16,C 15,C 8,C 9) 175.62 0.000132 -0.75 174.87 260. D(C 16,C 15,C 8,C 6) -2.90 -0.000087 0.02 -2.88 261. D(C 16,C 15,C 12,C 11) -158.79 0.000049 0.61 -158.18 262. D(C 12,C 15,C 8,H 45) 94.35 0.000222 -0.61 93.74 263. D(C 12,C 15,C 8,C 9) 5.05 0.000083 -0.82 4.23 264. D(C 12,C 15,C 8,C 6) -173.47 -0.000137 -0.05 -173.52 265. D(H 46,C 16,C 15,H 45) 72.76 -0.000007 1.45 74.21 266. D(H 46,C 16,C 15,C 12) -47.59 -0.000148 1.46 -46.13 267. D(H 46,C 16,C 15,C 8) 141.28 -0.000195 1.40 142.68 268. D(C 17,C 16,C 15,H 45) -53.37 0.000191 0.87 -52.50 269. D(C 17,C 16,C 15,C 12) -173.72 0.000050 0.88 -172.84 270. D(C 17,C 16,C 15,C 8) 15.15 0.000003 0.82 15.97 271. D(H 48,C 17,C 16,H 47) 9.56 0.000136 -1.52 8.04 272. D(H 48,C 17,C 16,H 46) 125.50 0.000090 -1.50 124.01 273. D(H 48,C 17,C 16,C 15) -110.44 -0.000090 -0.89 -111.33 274. D(C 18,C 17,C 16,H 47) 131.58 0.000238 -1.67 129.92 275. D(C 18,C 17,C 16,H 46) -112.47 0.000192 -1.65 -114.11 276. D(C 18,C 17,C 16,C 15) 11.59 0.000012 -1.04 10.55 277. D(C 19,C 18,C 17,H 49) 63.15 0.000077 0.39 63.54 278. D(C 19,C 18,C 17,H 48) -51.82 0.000074 0.41 -51.41 279. D(C 19,C 18,C 17,C 16) -174.46 -0.000041 0.61 -173.85 280. D(C 6,C 18,C 17,H 49) -171.14 0.000159 0.33 -170.81 281. D(C 6,C 18,C 17,H 48) 73.90 0.000156 0.34 74.24 282. D(C 6,C 18,C 17,C 16) -48.74 0.000041 0.55 -48.19 283. D(C 19,C 18,C 6,C 8) -175.53 0.000132 0.10 -175.44 284. D(C 19,C 18,C 6,C 7) 69.92 0.000089 0.01 69.93 285. D(C 19,C 18,C 6,C 5) -52.48 0.000055 -0.01 -52.48 286. D(C 17,C 18,C 6,C 8) 59.60 -0.000003 0.23 59.83 287. D(C 17,C 18,C 6,C 7) -54.94 -0.000046 0.14 -54.80 288. D(C 17,C 18,C 6,C 5) -177.34 -0.000080 0.12 -177.22 289. D(C 2,C 19,C 18,H 50) -61.60 0.000022 -0.12 -61.72 290. D(C 2,C 19,C 18,C 17) -179.94 0.000122 -0.18 -180.12 291. D(C 2,C 19,C 18,C 6) 54.69 -0.000033 -0.06 54.63 292. D(H 51,C 19,C 2,C 4) 69.13 0.000015 -0.01 69.12 293. D(H 51,C 19,C 2,C 3) -168.96 0.000047 -0.02 -168.98 294. D(H 51,C 19,C 2,C 1) -52.01 0.000015 0.01 -52.00 295. D(C 18,C 19,C 2,C 4) -53.40 -0.000024 0.05 -53.35 296. D(C 18,C 19,C 2,C 3) 68.51 0.000009 0.04 68.55 297. D(H 51,C 19,C 18,C 6) -67.59 -0.000058 -0.02 -67.61 298. D(C 18,C 19,C 2,C 1) -174.54 -0.000023 0.07 -174.47 299. D(H 51,C 19,C 18,H 50) 176.12 -0.000003 -0.08 176.04 300. D(H 51,C 19,C 18,C 17) 57.78 0.000097 -0.13 57.64 301. D(C 8,H 45,C 15,C 16) 116.27 -0.000035 -0.26 116.01 302. D(C 8,H 45,C 15,C 12) -118.00 0.000027 -0.10 -118.11 303. D(C 15,H 45,C 8,C 9) 115.78 -0.000170 0.10 115.89 304. D(C 15,H 45,C 8,C 6) -113.35 -0.000108 0.19 -113.16 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 0.755 %) Internal coordinates : 0.000 s ( 0.016 %) B/P matrices and projection : 0.012 s ( 3.927 %) Hessian update/contruction : 0.271 s (91.647 %) Making the step : 0.007 s ( 2.371 %) Converting the step to Cartesian: 0.001 s ( 0.262 %) Storing new data : 0.000 s ( 0.019 %) Checking convergence : 0.000 s ( 0.016 %) Final printing : 0.003 s ( 0.986 %) Total time : 0.296 s Time for energy+gradient : 78.109 s Time for complete geometry iter : 1110.549 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 47 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.424809 -0.170664 -1.612441 C 4.560870 -1.022756 -1.064298 C 3.300701 -0.682148 -0.297796 C 3.490301 -1.192993 1.141028 C 3.012707 0.824281 -0.313613 C 1.657433 1.184376 0.294611 C 0.482506 0.469744 -0.404015 C 0.287645 1.028403 -1.834868 C -0.847285 0.744962 0.281624 C -1.023762 2.020322 1.052532 C -2.298976 2.102803 1.879181 C -3.479694 1.586402 1.076153 C -3.333989 0.105243 0.691019 C -4.374367 -0.206002 -0.398004 C -3.600510 -0.802532 1.904632 C -1.914821 -0.181037 0.145133 C -1.769269 -1.410740 -0.728769 C -0.347225 -1.816265 -1.146582 C 0.749328 -1.058781 -0.407484 C 2.123781 -1.405214 -0.982373 H 5.296397 0.912798 -1.563662 H 6.312093 -0.535177 -2.132144 H 4.761408 -2.098522 -1.142474 H 3.714957 -2.269767 1.139878 H 2.601384 -1.040495 1.770844 H 4.334884 -0.675514 1.617576 H 3.802062 1.360879 0.234379 H 3.057606 1.187771 -1.352821 H 1.521821 2.274521 0.236017 H 1.655449 0.919591 1.365281 H 0.218473 2.125369 -1.817858 H -0.618242 0.635836 -2.317913 H 1.146694 0.760103 -2.462957 H -1.008475 2.804981 0.271934 H -0.132953 2.204056 1.665780 H -2.176076 1.522795 2.807872 H -2.459999 3.143116 2.189440 H -3.579434 2.186705 0.155751 H -4.418992 1.708961 1.634002 H -4.449139 -1.278877 -0.617298 H -4.164006 0.336879 -1.331376 H -5.357246 0.125897 -0.035775 H -3.460863 -1.864783 1.657798 H -2.947602 -0.559396 2.756095 H -4.641131 -0.674274 2.233228 H -1.156152 -0.317967 1.139728 H -2.294879 -2.235975 -0.227563 H -2.375418 -1.190288 -1.620216 H -0.219092 -1.655231 -2.226598 H -0.210294 -2.893919 -0.985632 H 0.742093 -1.374301 0.653434 H 2.137894 -1.167233 -2.059418 H 2.266593 -2.495944 -0.911003 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.251403 -0.322507 -3.047072 1 C 6.0000 0 12.011 8.618795 -1.932728 -2.011232 2 C 6.0000 0 12.011 6.237422 -1.289073 -0.562753 3 C 6.0000 0 12.011 6.595712 -2.254429 2.156231 4 C 6.0000 0 12.011 5.693192 1.557666 -0.592642 5 C 6.0000 0 12.011 3.132094 2.238146 0.556735 6 C 6.0000 0 12.011 0.911804 0.887687 -0.763478 7 C 6.0000 0 12.011 0.543570 1.943400 -3.467399 8 C 6.0000 0 12.011 -1.601136 1.407773 0.532192 9 C 6.0000 0 12.011 -1.934629 3.817856 1.988997 10 C 6.0000 0 12.011 -4.344435 3.973722 3.551138 11 C 6.0000 0 12.011 -6.575668 2.997866 2.033635 12 C 6.0000 0 12.011 -6.300326 0.198880 1.305837 13 C 6.0000 0 12.011 -8.266357 -0.389288 -0.752119 14 C 6.0000 0 12.011 -6.803979 -1.516565 3.599234 15 C 6.0000 0 12.011 -3.618487 -0.342111 0.274262 16 C 6.0000 0 12.011 -3.343434 -2.665912 -1.377173 17 C 6.0000 0 12.011 -0.656159 -3.432244 -2.166726 18 C 6.0000 0 12.011 1.416025 -2.000807 -0.770033 19 C 6.0000 0 12.011 4.013364 -2.655470 -1.856416 20 H 1.0000 0 1.008 10.008740 1.724938 -2.954892 21 H 1.0000 0 1.008 11.928127 -1.011338 -4.029168 22 H 1.0000 0 1.008 8.997757 -3.965633 -2.158963 23 H 1.0000 0 1.008 7.020251 -4.289238 2.154057 24 H 1.0000 0 1.008 4.915904 -1.966250 3.346410 25 H 1.0000 0 1.008 8.191744 -1.276536 3.056776 26 H 1.0000 0 1.008 7.184856 2.571688 0.442912 27 H 1.0000 0 1.008 5.778038 2.244562 -2.556462 28 H 1.0000 0 1.008 2.875825 4.298222 0.446007 29 H 1.0000 0 1.008 3.128346 1.737775 2.580007 30 H 1.0000 0 1.008 0.412854 4.016366 -3.435255 31 H 1.0000 0 1.008 -1.168309 1.201555 -4.380221 32 H 1.0000 0 1.008 2.166938 1.436386 -4.654314 33 H 1.0000 0 1.008 -1.905741 5.300646 0.513880 34 H 1.0000 0 1.008 -0.251245 4.165063 3.147868 35 H 1.0000 0 1.008 -4.112188 2.877666 5.306109 36 H 1.0000 0 1.008 -4.648724 5.939628 4.137442 37 H 1.0000 0 1.008 -6.764150 4.132274 0.294326 38 H 1.0000 0 1.008 -8.350684 3.229468 3.087816 39 H 1.0000 0 1.008 -8.407653 -2.416727 -1.166524 40 H 1.0000 0 1.008 -7.868830 0.636608 -2.515936 41 H 1.0000 0 1.008 -10.123728 0.237912 -0.067604 42 H 1.0000 0 1.008 -6.540083 -3.523930 3.132785 43 H 1.0000 0 1.008 -5.570160 -1.057106 5.208264 44 H 1.0000 0 1.008 -8.770466 -1.274193 4.220190 45 H 1.0000 0 1.008 -2.184811 -0.600870 2.153774 46 H 1.0000 0 1.008 -4.336693 -4.225380 -0.430032 47 H 1.0000 0 1.008 -4.488890 -2.249319 -3.061764 48 H 1.0000 0 1.008 -0.414023 -3.127933 -4.207660 49 H 1.0000 0 1.008 -0.397397 -5.468715 -1.862574 50 H 1.0000 0 1.008 1.402352 -2.597053 1.234811 51 H 1.0000 0 1.008 4.040034 -2.205750 -3.891736 52 H 1.0000 0 1.008 4.283240 -4.716651 -1.721547 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331507627421 0.00000000 0.00000000 C 2 1 0 1.513791004500 127.19957740 0.00000000 C 3 2 1 1.538546214478 107.23148816 243.58826109 C 3 2 1 1.533792782580 111.84362979 5.53609639 C 5 3 2 1.528520099408 113.18876634 172.58886726 C 6 5 3 1.542475623983 112.70631585 302.79876354 C 7 6 5 1.548357832529 110.31933520 290.65659805 C 7 6 5 1.521245592006 112.20327833 175.25475183 C 9 7 6 1.500662788057 119.21495846 26.79872091 C 10 9 7 1.521947475442 115.06309456 189.27448993 C 11 10 9 1.518426476637 110.23382622 316.42640660 C 12 11 10 1.537332343547 112.73402253 62.36853355 C 13 12 11 1.537931411687 107.95471658 194.29938431 C 13 12 11 1.538813276151 110.75483642 75.30823679 C 9 7 6 1.419766490837 119.73257385 204.59139984 C 16 9 7 1.515604663289 120.82432282 357.11977643 C 17 16 9 1.536629391882 117.37269569 15.96778309 C 18 17 16 1.523967106377 113.75592691 10.55313682 C 19 18 17 1.529585985561 110.59175506 186.15450814 H 1 2 3 1.092134528243 122.69630518 359.60435851 H 1 2 3 1.090978448962 120.66303596 179.09528219 H 2 1 3 1.097087697842 118.65737558 181.14061691 H 4 3 2 1.099961546369 110.43978395 303.52216245 H 4 3 2 1.100043589817 112.94313984 183.05929685 H 4 3 2 1.099183095244 110.10980299 62.36304254 H 5 3 2 1.100596477445 109.81912985 294.44702445 H 5 3 2 1.101860095148 109.03082113 50.46306037 H 6 5 3 1.100109602835 108.75700839 180.61905062 H 6 5 3 1.102927101845 109.34865085 64.31368662 H 8 7 6 1.099276431994 110.71189788 308.34748649 H 8 7 6 1.099123728208 112.39480795 187.29514085 H 8 7 6 1.097472683261 110.00826951 67.12197381 H 10 9 7 1.106912863546 103.80096163 67.95736314 H 10 9 7 1.096982644449 109.51346643 315.88490946 H 11 10 9 1.101807449693 109.62256097 78.52368552 H 11 10 9 1.097469473091 109.13885698 194.31558730 H 12 11 10 1.103382275188 109.05130917 301.29889353 H 12 11 10 1.099316299970 110.98491008 184.17937247 H 14 13 12 1.097606654092 112.66715205 189.19202404 H 14 13 12 1.100070166746 111.81263987 65.99299868 H 14 13 12 1.098825567464 108.09178661 307.78961961 H 15 13 12 1.099457442447 111.77092121 182.30792602 H 15 13 12 1.100178374888 112.16149176 303.99690682 H 15 13 12 1.098779136615 109.33117760 63.44691688 H 16 9 7 1.258390574959 62.72057129 92.73593350 H 17 16 9 1.099311453358 107.47379494 142.68181464 H 17 16 9 1.100315216398 104.57727989 253.75727513 H 18 17 16 1.099447055645 109.65135509 248.67404086 H 18 17 16 1.098177667727 109.54302206 132.91719893 H 19 18 17 1.106865749240 108.56984043 68.37625442 H 20 19 18 1.103113582836 109.24444982 57.64278167 H 20 19 18 1.102352088220 108.43202888 302.59361383 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.516184761053 0.00000000 0.00000000 C 2 1 0 2.860650422498 127.19957740 0.00000000 C 3 2 1 2.907430989745 107.23148816 243.58826109 C 3 2 1 2.898448305261 111.84362979 5.53609639 C 5 3 2 2.888484378075 113.18876634 172.58886726 C 6 5 3 2.914856497578 112.70631585 302.79876354 C 7 6 5 2.925972260793 110.31933520 290.65659805 C 7 6 5 2.874737551326 112.20327833 175.25475183 C 9 7 6 2.835841688794 119.21495846 26.79872091 C 10 9 7 2.876063918798 115.06309456 189.27448993 C 11 10 9 2.869410195340 110.23382622 316.42640660 C 12 11 10 2.905137106124 112.73402253 62.36853355 C 13 12 11 2.906269180843 107.95471658 194.29938431 C 13 12 11 2.907935663167 110.75483642 75.30823679 C 9 7 6 2.682969841800 119.73257385 204.59139984 C 16 9 7 2.864077740910 120.82432282 357.11977643 C 17 16 9 2.903808719991 117.37269569 15.96778309 C 18 17 16 2.879880468156 113.75592691 10.55313682 C 19 18 17 2.890498610995 110.59175506 186.15450814 H 1 2 3 2.063835159779 122.69630518 359.60435851 H 1 2 3 2.061650486548 120.66303596 179.09528219 H 2 1 3 2.073195293815 118.65737558 181.14061691 H 4 3 2 2.078626080481 110.43978395 303.52216245 H 4 3 2 2.078781120130 112.94313984 183.05929685 H 4 3 2 2.077155021046 110.10980299 62.36304254 H 5 3 2 2.079825926330 109.81912985 294.44702445 H 5 3 2 2.082213817726 109.03082113 50.46306037 H 6 5 3 2.078905866656 108.75700839 180.61905062 H 6 5 3 2.084230168166 109.34865085 64.31368662 H 8 7 6 2.077331401943 110.71189788 308.34748649 H 8 7 6 2.077042833607 112.39480795 187.29514085 H 8 7 6 2.073922810824 110.00826951 67.12197381 H 10 9 7 2.091762166217 103.80096163 67.95736314 H 10 9 7 2.072996771673 109.51346643 315.88490946 H 11 10 9 2.082114332235 109.62256097 78.52368552 H 11 10 9 2.073916744481 109.13885698 194.31558730 H 12 11 10 2.085090321129 109.05130917 301.29889353 H 12 11 10 2.077406741500 110.98491008 184.17937247 H 14 13 12 2.074175979003 112.66715205 189.19202404 H 14 13 12 2.078831343247 111.81263987 65.99299868 H 14 13 12 2.076479391457 108.09178661 307.78961961 H 15 13 12 2.077673462125 111.77092121 182.30792602 H 15 13 12 2.079035827000 112.16149176 303.99690682 H 15 13 12 2.076391649869 109.33117760 63.44691688 H 16 9 7 2.378013556179 62.72057129 92.73593350 H 17 16 9 2.077397582729 107.47379494 142.68181464 H 17 16 9 2.079294419979 104.57727989 253.75727513 H 18 17 16 2.077653833916 109.65135509 248.67404086 H 18 17 16 2.075255038393 109.54302206 132.91719893 H 19 18 17 2.091673133082 108.56984043 68.37625442 H 20 19 18 2.084582566169 109.24444982 57.64278167 H 20 19 18 2.083143549892 108.43202888 302.59361383 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19194 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43638 la=0 lb=0: 6678 shell pairs la=1 lb=0: 7316 shell pairs la=1 lb=1: 2054 shell pairs la=2 lb=0: 1946 shell pairs la=2 lb=1: 1058 shell pairs la=2 lb=2: 142 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1737.499120109725 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.667e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554407 Total number of batches ... 8686 Average number of points per batch ... 63 Average number of grid points per atom ... 10461 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57795 Total number of batches ... 483 Average number of points per batch ... 119 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124921 Total number of batches ... 1002 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243063 Total number of batches ... 1928 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7754158636903412 0.00e+00 3.92e-05 1.47e-03 5.97e-03 0.700 5.6 2 -780.7754927658693305 -7.69e-05 3.42e-05 1.33e-03 4.82e-03 0.700 2.0 ***Turning on AO-DIIS*** 3 -780.7755556836923461 -6.29e-05 2.91e-05 1.20e-03 3.74e-03 0.700 2.0 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -780.7756042859723493 -4.86e-05 7.40e-05 3.12e-03 2.77e-03 2.0 *** Restarting incremental Fock matrix formation *** 5 -780.7757384548885966 -1.34e-04 8.91e-06 3.33e-04 8.18e-05 5.5 6 -780.7757392919352242 -8.37e-07 5.87e-06 2.97e-04 2.19e-05 3.1 7 -780.7757393518168101 -5.99e-08 2.02e-06 1.23e-04 2.54e-05 2.9 8 -780.7757394093482617 -5.75e-08 5.70e-07 1.79e-05 3.75e-06 2.5 9 -780.7757394087952889 5.53e-10 2.71e-07 8.52e-06 2.55e-06 2.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.764 sec) Old exchange energy : -62.124793519 Eh New exchange energy : -62.124802995 Eh Exchange energy change after final integration : -0.000009476 Eh Total energy after final integration : -780.775748885 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77574888482854 Eh -21245.98825 eV Components: Nuclear Repulsion : 1737.49912010972457 Eh 47279.75471 eV Electronic Energy : -2518.27485951851941 Eh -68525.74271 eV One Electron Energy: -4483.98213804038733 Eh -122015.35712 eV Two Electron Energy: 1965.70727852186769 Eh 53489.61441 eV Virial components: Potential Energy : -1551.96866776652951 Eh -42231.21444 eV Kinetic Energy : 771.19291888170096 Eh 20985.22619 eV Virial Ratio : 2.01242598287472 DFT components: N(Alpha) : 75.999994693902 electrons N(Beta) : 75.999994693902 electrons N(Total) : 151.999989387803 electrons E(XC) : -58.015633897461 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.5297e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 8.5236e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 2.7100e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 2.7658e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 2.5547e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 4.5339e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 37 sec Finished LeanSCF after 41.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 107.6 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1597, 0.0089, -0.0551) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.0 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.775748884829 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.3 sec) XC gradient ... done ( 5.2 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000001789 -0.000003195 -0.000000355 2 C : 0.000002312 0.000004152 0.000001638 3 C : 0.000002610 0.000001603 -0.000000367 4 C : 0.000001369 0.000001390 0.000001878 5 C : -0.000003613 0.000003909 -0.000000629 6 C : -0.000006067 -0.000001630 -0.000001517 7 C : 0.000008248 -0.000006711 0.000005277 8 C : -0.000003011 0.000003009 -0.000001402 9 C : -0.000016063 0.000020403 -0.000025033 10 C : 0.000005936 -0.000008150 -0.000003017 11 C : 0.000001750 0.000002014 -0.000003619 12 C : -0.000000243 -0.000002549 -0.000004333 13 C : -0.000004870 -0.000000701 0.000009396 14 C : 0.000010842 0.000001173 -0.000002661 15 C : -0.000005160 0.000006972 -0.000006393 16 C : 0.000125964 -0.000000488 0.000100350 17 C : -0.000039971 -0.000022879 -0.000013530 18 C : 0.000001580 0.000008997 0.000004118 19 C : -0.000006023 -0.000001083 0.000002642 20 C : -0.000000054 0.000002235 0.000001797 21 H : -0.000002105 0.000000680 -0.000000320 22 H : 0.000000428 0.000001506 0.000001703 23 H : 0.000001548 0.000000589 0.000003877 24 H : 0.000000797 0.000002720 0.000002524 25 H : 0.000001032 0.000000938 0.000002496 26 H : 0.000000418 0.000003698 0.000001781 27 H : -0.000002022 0.000002141 0.000002224 28 H : 0.000000936 -0.000001262 -0.000001833 29 H : -0.000001108 -0.000000002 -0.000002400 30 H : -0.000000268 0.000003714 -0.000001493 31 H : -0.000000676 -0.000004130 -0.000000939 32 H : 0.000004161 0.000016760 -0.000013133 33 H : 0.000003557 -0.000001950 0.000001173 34 H : 0.000000546 -0.000003331 0.000000877 35 H : -0.000006552 0.000003342 -0.000001731 36 H : 0.000004306 0.000008546 -0.000002650 37 H : -0.000001989 0.000001212 -0.000002873 38 H : -0.000001142 -0.000003630 -0.000000767 39 H : -0.000001118 -0.000000941 -0.000001634 40 H : 0.000013698 -0.000009142 -0.000008976 41 H : -0.000004247 -0.000000781 -0.000003419 42 H : -0.000001027 -0.000003709 0.000001507 43 H : 0.000008032 -0.000003232 -0.000005710 44 H : -0.000006209 -0.000016966 0.000004810 45 H : 0.000000536 -0.000001182 0.000000816 46 H : -0.000089367 0.000001866 -0.000097013 47 H : -0.000005281 0.000006737 0.000022228 48 H : -0.000000667 -0.000006223 0.000023029 49 H : 0.000003789 -0.000005386 0.000002740 50 H : 0.000004747 -0.000001249 0.000001779 51 H : 0.000000461 0.000001600 0.000002690 52 H : 0.000000053 -0.000000718 0.000002173 53 H : 0.000000985 -0.000000689 0.000002224 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0003015614 -0.0002670364 0.0003917097 Norm of the Cartesian gradient ... 0.0002254082 RMS gradient ... 0.0000178760 MAX gradient ... 0.0001259637 ------- TIMINGS ------- Total SCF gradient time .... 23.278 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.150 sec ( 0.6%) RI-J Coulomb gradient .... 0.693 sec ( 3.0%) COSX gradient .... 17.253 sec ( 74.1%) XC gradient .... 5.180 sec ( 22.3%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.5 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 .... 53 Number of internal coordinates .... 304 Current Energy .... -780.775748885 Eh Current gradient norm .... 0.000225408 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.467 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.000175577 0.001201378 0.002509323 0.003002300 0.003422974 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00017558 and components: 1. 0.00009911 2. -0.00013577 3. 0.00036117 4. 0.00039045 5. 0.00120321 6. 0.00170333 7. -0.01328998 8. 0.03545884 9. 0.03043477 10. 0.00185042 11. 0.00005699 12. -0.00008797 13. 0.00255759 14. 0.00643618 15. -0.01717029 16. -0.02241439 17. -0.02014554 18. -0.00671473 19. -0.00465617 20. -0.00614513 21. -0.00172845 22. 0.00122875 23. -0.00005878 24. 0.00002977 25. 0.00009643 26. 0.00016341 27. -0.00000013 28. -0.00008741 29. 0.00016440 30. -0.00008817 31. -0.00083423 32. 0.00169881 33. 0.00037600 34. 0.00057655 35. -0.00031782 36. -0.00664197 37. -0.00266815 38. -0.00114728 39. 0.00038649 40. -0.00047596 41. 0.00014587 42. -0.00023353 43. -0.00060270 44. -0.00062487 45. -0.00073488 46. -0.00070484 47. 0.00005237 48. 0.19639588 49. -0.37342600 50. 0.00309577 51. 0.00280759 52. 0.00003277 53. -0.00003146 54. 0.00196526 55. -0.00029653 56. -0.00014545 57. 0.00026423 58. 0.00012937 59. -0.00039198 60. 0.00000978 61. 0.00009999 62. -0.00013145 63. 0.00253222 64. -0.00176130 65. 0.00061955 66. -0.00082245 67. -0.00135382 68. 0.00078788 69. -0.00086393 70. 0.00008507 71. 0.00126653 72. 0.00058837 73. -0.00053440 74. -0.00051058 75. 0.00093824 76. -0.00092920 77. 0.00567422 78. -0.00127398 79. -0.00445174 80. -0.00035165 81. 0.00033209 82. -0.00206959 83. -0.00545063 84. 0.00725540 85. 0.00068310 86. -0.00063494 87. -0.01296627 88. 0.00923847 89. -0.00285482 90. 0.02736960 91. -0.01907271 92. -0.00018146 93. -0.00457442 94. 0.01616131 95. -0.00548113 96. -0.00453498 97. -0.00155898 98. -0.00032173 99. 0.00242457 100. 0.15242522 101. 0.01562462 102. -0.04459855 103. -0.01318157 104. 0.00800708 105. -0.00349605 106. -0.01735032 107. 0.01533323 108. -0.00316249 109. -0.00328436 110. 0.01612065 111. 0.00738315 112. -0.00618512 113. -0.00262988 114. -0.00106513 115. -0.00175657 116. 0.00394764 117. 0.00127570 118. 0.00078375 119. -0.00301201 120. -0.00121433 121. -0.00365737 122. 0.00570453 123. 0.00500543 124. 0.00408199 125. -0.00342386 126. 0.00108090 127. -0.00259440 128. -0.00411921 129. 0.00061459 130. -0.00081508 131. -0.00440560 132. 0.00197225 133. 0.00157201 134. 0.00086745 135. 0.00001721 136. 0.00110009 137. -0.00786598 138. 0.00231714 139. 0.00299030 140. 0.00141766 141. 0.01594284 142. 0.01058142 143. 0.00432888 144. -0.21032745 145. 0.01734436 146. 0.00215882 147. -0.00914234 148. 0.01354493 149. 0.00357189 150. -0.02293440 151. 0.00843909 152. 0.00247102 153. -0.01468015 154. 0.01111653 155. -0.01149207 156. 0.00633096 157. 0.00117560 158. 0.00879487 159. -0.00950637 160. -0.00399685 161. -0.00616937 162. 0.00492794 163. 0.00974910 164. 0.00448176 165. 0.00147348 166. 0.00411915 167. -0.00176311 168. 0.00254776 169. 0.00302251 170. -0.00866461 171. 0.05790223 172. 0.00014282 173. -0.00107196 174. 0.00036410 175. -0.00129324 176. 0.00927235 177. 0.00553902 178. 0.01089090 179. 0.00692098 180. 0.00789039 181. -0.01015209 182. -0.00903029 183. -0.00733636 184. -0.00818584 185. -0.00987976 186. -0.00845817 187. -0.00949518 188. -0.01074698 189. -0.00837532 190. -0.00654751 191. -0.01369465 192. -0.01257479 193. 0.00809177 194. 0.00574925 195. 0.00327626 196. 0.00863433 197. 0.00093374 198. 0.00381882 199. -0.01267441 200. 0.00123002 201. 0.00956704 202. 0.00140992 203. -0.02101142 204. -0.02083152 205. 0.01072411 206. 0.01756244 207. 0.01665520 208. -0.00054532 209. 0.02792463 210. 0.00629301 211. 0.01214303 212. 0.01876517 213. 0.11383258 214. 0.13811374 215. 0.14473589 216. -0.01213813 217. -0.07745257 218. 0.10813384 219. -0.01935910 220. -0.07231421 221. 0.11327221 222. -0.01422074 223. 0.03349143 224. 0.01739091 225. 0.03436534 226. 0.02828581 227. 0.01218530 228. 0.03957095 229. -0.03515324 230. -0.02641892 231. -0.02689908 232. -0.02672442 233. -0.03497858 234. -0.02624426 235. -0.07467858 236. -0.07203413 237. -0.07753980 238. -0.07428186 239. -0.07163741 240. -0.07714308 241. -0.01105491 242. -0.00510245 243. -0.01114390 244. -0.00660040 245. -0.00064794 246. -0.00668939 247. -0.02905519 248. -0.03219861 249. -0.02677160 250. -0.03523557 251. -0.03837899 252. -0.03295197 253. -0.01878543 254. -0.01239310 255. 0.19756354 256. 0.20395587 257. 0.19984706 258. 0.10451156 259. -0.00406188 260. 0.12453320 261. -0.01650190 262. -0.12099218 263. -0.22956562 264. -0.10097054 265. 0.03488843 266. 0.01038508 267. -0.20094147 268. 0.01101614 269. -0.01348721 270. -0.22481375 271. 0.18067811 272. 0.17669716 273. 0.19873069 274. 0.18514876 275. 0.18116782 276. 0.20320134 277. -0.09013835 278. -0.10088058 279. -0.10684790 280. -0.08399489 281. -0.09473712 282. -0.10070444 283. 0.00522380 284. -0.03169017 285. -0.02857534 286. -0.00377335 287. -0.04068733 288. -0.03757250 289. 0.01252106 290. 0.01688597 291. 0.01853736 292. 0.00836689 293. 0.00698993 294. 0.00571612 295. 0.00878591 296. 0.00740895 297. 0.01874044 298. 0.00613513 299. 0.01272414 300. 0.01708905 301. -0.00796234 302. 0.01736265 303. -0.00317759 304. -0.04095610 Lambda that maximizes along the TS mode: 0.00000502 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00000155 step = 0.00000155 In cycle 2: lambdaN = -0.00000155 step = 0.00000000 Lambda that minimizes along all other modes: -0.00000155 The final length of the internal step .... 0.1697 Converting the step to Cartesian space: Initial RMS(Int)= 0.0097341210 Transforming coordinates: Iter 0: RMS(Cart)= 0.0302293509 RMS(Int)= 0.3601858867 done Storing new coordinates .... done The predicted energy change is .... 0.000001805 Previously predicted energy change .... -0.000057451 Actually observed energy change .... -0.000059191 Ratio of predicted to observed change .... 1.030293377 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000591914 0.0000050000 NO RMS gradient 0.0000102701 0.0001000000 YES MAX gradient 0.0000908009 0.0003000000 YES RMS step 0.0097341210 0.0020000000 NO MAX step 0.0542831048 0.0040000000 NO ........................................................ Max(Bonds) 0.0287 Max(Angles) 1.74 Max(Dihed) 2.31 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 comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3315 -0.000005 -0.0000 1.3315 2. B(C 2,C 1) 1.5138 -0.000001 0.0000 1.5138 3. B(C 3,C 2) 1.5385 0.000003 -0.0000 1.5385 4. B(C 4,C 2) 1.5338 0.000003 -0.0000 1.5338 5. B(C 5,C 4) 1.5285 -0.000003 -0.0001 1.5284 6. B(C 6,C 5) 1.5425 -0.000007 -0.0002 1.5423 7. B(C 7,C 6) 1.5484 0.000017 0.0009 1.5493 8. B(C 8,C 6) 1.5212 -0.000004 -0.0027 1.5185 9. B(C 9,C 8) 1.5007 -0.000005 -0.0023 1.4983 10. B(C 10,C 9) 1.5219 0.000004 -0.0001 1.5218 11. B(C 11,C 10) 1.5184 0.000008 0.0000 1.5184 12. B(C 12,C 11) 1.5373 0.000001 0.0000 1.5374 13. B(C 13,C 12) 1.5379 -0.000004 -0.0002 1.5378 14. B(C 14,C 12) 1.5388 0.000004 -0.0005 1.5383 15. B(C 15,C 8) 1.4198 -0.000022 0.0013 1.4211 16. B(C 15,C 12) 1.5473 -0.000028 0.0016 1.5488 17. B(C 16,C 15) 1.5156 -0.000018 0.0014 1.5170 18. B(C 17,C 16) 1.5366 0.000005 0.0007 1.5373 19. B(C 18,C 17) 1.5240 0.000005 0.0005 1.5245 20. B(C 18,C 6) 1.5516 0.000004 0.0005 1.5521 21. B(C 19,C 18) 1.5296 -0.000001 0.0001 1.5297 22. B(C 19,C 2) 1.5416 0.000001 -0.0001 1.5415 23. B(H 20,C 0) 1.0921 -0.000000 0.0000 1.0921 24. B(H 21,C 0) 1.0910 -0.000000 -0.0000 1.0910 25. B(H 22,C 1) 1.0971 0.000001 -0.0000 1.0971 26. B(H 23,C 3) 1.1000 -0.000000 -0.0000 1.0999 27. B(H 24,C 3) 1.1000 -0.000000 -0.0000 1.1000 28. B(H 25,C 3) 1.0992 0.000001 0.0000 1.0992 29. B(H 26,C 4) 1.1006 0.000001 -0.0000 1.1006 30. B(H 27,C 4) 1.1019 0.000001 0.0000 1.1019 31. B(H 28,C 5) 1.1001 -0.000001 0.0001 1.1002 32. B(H 29,C 5) 1.1029 -0.000001 -0.0001 1.1028 33. B(H 30,C 7) 1.0993 -0.000003 -0.0000 1.0993 34. B(H 31,C 7) 1.0991 -0.000005 -0.0000 1.0991 35. B(H 32,C 7) 1.0975 0.000002 0.0000 1.0975 36. B(H 33,C 9) 1.1069 -0.000005 0.0005 1.1074 37. B(H 34,C 9) 1.0970 -0.000004 0.0002 1.0972 38. B(H 35,C 10) 1.1018 -0.000004 0.0001 1.1019 39. B(H 36,C 10) 1.0975 0.000001 -0.0000 1.0974 40. B(H 37,C 11) 1.1034 -0.000003 0.0000 1.1034 41. B(H 38,C 11) 1.0993 0.000000 -0.0000 1.0993 42. B(H 39,C 13) 1.0976 0.000007 0.0000 1.0976 43. B(H 40,C 13) 1.1001 0.000002 0.0000 1.1001 44. B(H 41,C 13) 1.0988 0.000001 0.0000 1.0989 45. B(H 42,C 14) 1.0995 0.000005 0.0001 1.0995 46. B(H 43,C 14) 1.1002 -0.000004 0.0001 1.1002 47. B(H 44,C 14) 1.0988 -0.000000 -0.0000 1.0988 48. B(H 45,C 15) 1.2584 -0.000091 -0.0145 1.2439 49. B(H 45,C 8) 1.4006 -0.000019 0.0287 1.4293 0.37 50. B(H 46,C 16) 1.0993 0.000007 -0.0003 1.0990 51. B(H 47,C 16) 1.1003 -0.000018 -0.0001 1.1002 52. B(H 48,C 17) 1.0994 -0.000002 -0.0000 1.0994 53. B(H 49,C 17) 1.0982 0.000001 -0.0000 1.0982 54. B(H 50,C 18) 1.1069 0.000001 -0.0002 1.1067 55. B(H 51,C 19) 1.1031 -0.000001 0.0000 1.1031 56. B(H 52,C 19) 1.1024 0.000001 0.0000 1.1024 57. A(H 20,C 0,H 21) 116.64 0.000001 -0.00 116.64 58. A(C 1,C 0,H 21) 120.66 0.000002 -0.00 120.66 59. A(C 1,C 0,H 20) 122.70 -0.000002 0.00 122.70 60. A(C 2,C 1,H 22) 114.13 -0.000000 0.00 114.14 61. A(C 0,C 1,C 2) 127.20 -0.000000 -0.00 127.20 62. A(C 0,C 1,H 22) 118.66 0.000001 0.00 118.66 63. A(C 4,C 2,C 19) 108.22 -0.000000 -0.02 108.20 64. A(C 3,C 2,C 4) 111.03 -0.000001 0.02 111.05 65. A(C 1,C 2,C 4) 111.84 0.000002 -0.01 111.84 66. A(C 1,C 2,C 3) 107.23 -0.000001 0.01 107.24 67. A(C 3,C 2,C 19) 110.71 0.000002 0.01 110.72 68. A(C 1,C 2,C 19) 107.77 -0.000002 -0.01 107.76 69. A(H 24,C 3,H 25) 107.90 -0.000001 0.01 107.91 70. A(H 23,C 3,H 25) 107.72 -0.000000 -0.00 107.72 71. A(H 23,C 3,H 24) 107.54 -0.000001 -0.01 107.53 72. A(C 2,C 3,H 23) 110.44 -0.000001 -0.00 110.44 73. A(C 2,C 3,H 25) 110.11 -0.000000 0.00 110.11 74. A(C 2,C 3,H 24) 112.94 0.000003 0.00 112.95 75. A(C 5,C 4,H 26) 108.84 0.000001 -0.01 108.83 76. A(C 2,C 4,H 27) 109.03 0.000000 0.01 109.04 77. A(C 2,C 4,C 5) 113.19 -0.000002 -0.05 113.13 78. A(C 2,C 4,H 26) 109.82 -0.000002 0.01 109.83 79. A(C 5,C 4,H 27) 109.49 0.000003 0.05 109.54 80. A(H 26,C 4,H 27) 106.23 -0.000001 0.00 106.23 81. A(C 6,C 5,H 28) 109.94 -0.000002 -0.01 109.94 82. A(C 4,C 5,C 6) 112.71 -0.000004 0.03 112.73 83. A(C 4,C 5,H 28) 108.76 0.000004 0.06 108.82 84. A(C 4,C 5,H 29) 109.35 -0.000001 -0.08 109.27 85. A(C 6,C 5,H 29) 109.09 0.000002 -0.01 109.08 86. A(H 28,C 5,H 29) 106.82 0.000001 0.00 106.82 87. A(C 5,C 6,C 18) 109.05 0.000005 0.12 109.17 88. A(C 7,C 6,C 18) 112.02 0.000018 -0.09 111.93 89. A(C 8,C 6,C 18) 109.24 -0.000016 0.00 109.24 90. A(C 7,C 6,C 8) 103.96 0.000011 -0.22 103.74 91. A(C 5,C 6,C 8) 112.20 0.000003 0.16 112.36 92. A(C 5,C 6,C 7) 110.32 -0.000020 0.02 110.34 93. A(H 30,C 7,H 32) 107.58 -0.000005 0.04 107.62 94. A(C 6,C 7,H 32) 110.01 -0.000009 -0.13 109.88 95. A(H 30,C 7,H 31) 108.14 -0.000013 0.05 108.19 96. A(C 6,C 7,H 31) 112.39 0.000037 0.02 112.41 97. A(C 6,C 7,H 30) 110.71 -0.000011 0.02 110.73 98. A(H 31,C 7,H 32) 107.84 -0.000000 0.00 107.84 99. A(C 6,C 8,C 15) 119.73 -0.000003 -0.04 119.69 100. A(C 15,C 8,H 45) 52.99 -0.000030 -1.24 51.75 101. A(C 9,C 8,H 45) 107.72 0.000010 -0.14 107.58 102. A(C 6,C 8,H 45) 109.37 0.000005 0.37 109.74 103. A(C 6,C 8,C 9) 119.21 0.000004 0.13 119.35 104. A(C 9,C 8,C 15) 121.01 -0.000001 -0.07 120.95 105. A(C 8,C 9,C 10) 115.06 -0.000002 0.02 115.08 106. A(C 10,C 9,H 34) 111.57 -0.000003 0.16 111.73 107. A(H 33,C 9,H 34) 105.32 -0.000002 -0.13 105.19 108. A(C 8,C 9,H 34) 109.51 0.000008 0.03 109.54 109. A(C 10,C 9,H 33) 110.87 0.000005 0.03 110.89 110. A(C 8,C 9,H 33) 103.80 -0.000005 -0.13 103.67 111. A(C 9,C 10,C 11) 110.23 -0.000003 -0.07 110.17 112. A(C 11,C 10,H 36) 110.96 0.000001 0.05 111.02 113. A(H 35,C 10,H 36) 106.09 -0.000000 0.02 106.11 114. A(C 9,C 10,H 36) 109.14 0.000002 0.01 109.15 115. A(C 11,C 10,H 35) 110.70 0.000003 0.01 110.71 116. A(C 9,C 10,H 35) 109.62 -0.000003 -0.03 109.59 117. A(C 10,C 11,C 12) 112.73 -0.000003 -0.01 112.72 118. A(H 37,C 11,H 38) 106.58 -0.000001 -0.01 106.58 119. A(C 12,C 11,H 38) 108.39 0.000002 0.02 108.42 120. A(C 10,C 11,H 38) 110.98 0.000006 0.01 111.00 121. A(C 12,C 11,H 37) 108.89 0.000001 0.03 108.92 122. A(C 10,C 11,H 37) 109.05 -0.000004 -0.05 109.00 123. A(C 11,C 12,C 14) 110.75 0.000018 -0.05 110.71 124. A(C 11,C 12,C 13) 107.95 0.000007 -0.03 107.92 125. A(C 14,C 12,C 15) 109.15 -0.000002 0.03 109.17 126. A(C 13,C 12,C 15) 109.46 -0.000012 -0.02 109.45 127. A(C 11,C 12,C 15) 110.71 -0.000003 0.02 110.73 128. A(C 13,C 12,C 14) 108.78 -0.000008 0.05 108.83 129. A(H 39,C 13,H 41) 107.47 -0.000000 -0.01 107.46 130. A(H 40,C 13,H 41) 107.56 0.000005 0.01 107.57 131. A(C 12,C 13,H 41) 108.09 -0.000000 0.04 108.13 132. A(H 39,C 13,H 40) 109.02 -0.000003 -0.02 109.00 133. A(C 12,C 13,H 40) 111.81 0.000008 -0.02 111.80 134. A(C 12,C 13,H 39) 112.67 -0.000010 -0.00 112.66 135. A(H 43,C 14,H 44) 107.75 -0.000002 0.00 107.75 136. A(H 42,C 14,H 44) 107.47 -0.000002 -0.01 107.46 137. A(C 12,C 14,H 44) 109.33 0.000001 0.07 109.40 138. A(H 42,C 14,H 43) 108.17 -0.000009 -0.01 108.16 139. A(C 12,C 14,H 43) 112.16 0.000032 -0.04 112.12 140. A(C 12,C 14,H 42) 111.77 -0.000021 -0.00 111.77 141. A(C 16,C 15,H 45) 108.03 0.000000 -0.09 107.94 142. A(C 12,C 15,C 16) 116.21 -0.000043 -0.06 116.15 143. A(C 12,C 15,H 45) 107.11 0.000004 -0.00 107.11 144. A(C 8,C 15,H 45) 62.72 0.000016 1.74 64.46 145. A(C 8,C 15,C 16) 120.82 0.000029 -0.19 120.64 146. A(C 8,C 15,C 12) 122.35 0.000014 -0.01 122.34 147. A(H 46,C 16,H 47) 104.86 -0.000009 0.07 104.92 148. A(C 15,C 16,C 17) 117.37 -0.000018 -0.10 117.28 149. A(C 17,C 16,H 47) 110.02 0.000023 -0.03 109.99 150. A(C 15,C 16,H 47) 104.58 -0.000001 0.15 104.72 151. A(C 17,C 16,H 46) 111.61 0.000019 -0.07 111.54 152. A(C 15,C 16,H 46) 107.47 -0.000014 0.02 107.49 153. A(C 16,C 17,C 18) 113.76 -0.000006 0.17 113.92 154. A(C 18,C 17,H 49) 109.08 -0.000004 -0.12 108.97 155. A(C 16,C 17,H 49) 109.54 0.000003 0.10 109.65 156. A(C 18,C 17,H 48) 108.65 0.000003 -0.05 108.60 157. A(H 48,C 17,H 49) 105.85 -0.000002 -0.01 105.84 158. A(C 16,C 17,H 48) 109.65 0.000005 -0.10 109.55 159. A(C 6,C 18,C 17) 111.53 0.000014 0.10 111.63 160. A(C 19,C 18,H 50) 107.55 -0.000001 0.03 107.58 161. A(C 17,C 18,H 50) 108.57 -0.000002 0.05 108.62 162. A(C 6,C 18,H 50) 106.11 -0.000001 -0.05 106.07 163. A(C 17,C 18,C 19) 110.59 -0.000003 -0.10 110.49 164. A(C 6,C 18,C 19) 112.24 -0.000008 -0.04 112.20 165. A(H 51,C 19,H 52) 105.96 -0.000001 -0.01 105.95 166. A(C 18,C 19,H 52) 108.43 -0.000001 -0.03 108.40 167. A(C 2,C 19,H 52) 109.66 0.000000 0.02 109.68 168. A(C 18,C 19,H 51) 109.24 -0.000004 -0.03 109.22 169. A(C 2,C 19,H 51) 108.82 -0.000000 -0.03 108.79 170. A(C 2,C 19,C 18) 114.39 0.000005 0.08 114.46 171. A(C 8,H 45,C 15) 64.29 0.000015 -0.50 63.79 172. D(H 22,C 1,C 0,H 20) -179.26 -0.000001 -0.00 -179.26 173. D(C 2,C 1,C 0,H 21) 179.10 0.000000 0.01 179.10 174. D(H 22,C 1,C 0,H 21) 0.24 -0.000000 -0.00 0.23 175. D(C 2,C 1,C 0,H 20) -0.40 -0.000001 0.01 -0.39 176. D(C 3,C 2,C 1,C 0) -116.41 -0.000002 -0.05 -116.46 177. D(C 4,C 2,C 1,H 22) -175.56 -0.000002 -0.02 -175.58 178. D(C 19,C 2,C 1,C 0) 124.37 -0.000003 -0.07 124.30 179. D(C 4,C 2,C 1,C 0) 5.54 -0.000003 -0.03 5.51 180. D(C 3,C 2,C 1,H 22) 62.49 -0.000002 -0.04 62.45 181. D(H 24,C 3,C 2,C 19) -59.63 -0.000000 0.09 -59.54 182. D(H 24,C 3,C 2,C 4) 60.61 0.000000 0.08 60.68 183. D(H 23,C 3,C 2,C 4) -178.93 -0.000000 0.06 -178.87 184. D(H 23,C 3,C 2,C 1) -56.48 0.000001 0.07 -56.41 185. D(H 24,C 3,C 2,C 1) -176.94 0.000001 0.08 -176.86 186. D(H 23,C 3,C 2,C 19) 60.83 -0.000000 0.07 60.90 187. D(H 26,C 4,C 2,C 19) 175.89 -0.000002 0.09 175.98 188. D(C 5,C 4,C 2,C 1) 172.59 -0.000002 0.10 172.69 189. D(H 26,C 4,C 2,C 3) 54.19 -0.000004 0.08 54.26 190. D(H 26,C 4,C 2,C 1) -65.55 -0.000003 0.06 -65.49 191. D(C 5,C 4,C 2,C 19) 54.03 -0.000001 0.13 54.16 192. D(C 5,C 4,C 2,C 3) -67.67 -0.000002 0.12 -67.55 193. D(H 28,C 5,C 4,H 27) -57.51 -0.000001 -0.08 -57.59 194. D(H 28,C 5,C 4,H 26) 58.21 -0.000000 -0.05 58.16 195. D(C 6,C 5,C 4,H 27) 64.67 -0.000003 -0.03 64.64 196. D(H 28,C 5,C 4,C 2) -179.38 -0.000003 -0.08 -179.46 197. D(C 6,C 5,C 4,H 26) -179.61 -0.000002 -0.00 -179.61 198. D(C 6,C 5,C 4,C 2) -57.20 -0.000005 -0.03 -57.23 199. D(C 8,C 6,C 5,C 4) 175.25 -0.000005 0.07 175.32 200. D(C 7,C 6,C 5,H 29) 169.00 -0.000000 -0.01 168.99 201. D(C 7,C 6,C 5,C 4) -69.34 -0.000002 -0.09 -69.44 202. D(C 7,C 6,C 5,H 28) 52.17 -0.000002 -0.00 52.16 203. D(C 8,C 6,C 5,H 29) 53.59 -0.000003 0.15 53.75 204. D(C 8,C 6,C 5,H 28) -63.24 -0.000004 0.16 -63.08 205. D(H 31,C 7,C 6,C 8) -52.22 0.000003 -0.28 -52.50 206. D(H 31,C 7,C 6,C 5) -172.70 0.000003 -0.35 -173.06 207. D(H 30,C 7,C 6,C 18) -173.34 -0.000001 -0.36 -173.70 208. D(H 30,C 7,C 6,C 8) 68.83 0.000003 -0.19 68.64 209. D(H 31,C 7,C 6,C 18) 65.61 -0.000001 -0.45 65.16 210. D(H 30,C 7,C 6,C 5) -51.65 0.000004 -0.26 -51.91 211. D(C 15,C 8,C 6,C 7) 85.39 0.000025 -0.33 85.05 212. D(C 15,C 8,C 6,C 5) -155.41 0.000009 -0.36 -155.77 213. D(C 9,C 8,C 6,C 18) 147.86 -0.000005 -1.12 146.74 214. D(C 9,C 8,C 6,C 7) -92.41 0.000014 -1.35 -93.75 215. D(C 9,C 8,C 6,C 5) 26.80 -0.000002 -1.37 25.42 216. D(C 15,C 8,C 6,C 18) -34.35 0.000006 -0.11 -34.46 217. D(H 33,C 9,C 8,H 45) -166.77 0.000019 0.63 -166.13 218. D(H 33,C 9,C 8,C 15) -109.81 -0.000012 -0.88 -110.69 219. D(H 33,C 9,C 8,C 6) 67.96 -0.000001 0.14 68.10 220. D(C 10,C 9,C 8,H 45) -45.45 0.000020 0.58 -44.87 221. D(C 10,C 9,C 8,C 15) 11.51 -0.000010 -0.93 10.58 222. D(C 10,C 9,C 8,C 6) -170.73 0.000000 0.09 -170.63 223. D(H 35,C 10,C 9,H 33) -164.08 0.000004 -0.32 -164.41 224. D(H 35,C 10,C 9,C 8) 78.52 0.000008 -0.18 78.34 225. D(C 11,C 10,C 9,H 34) -169.12 0.000001 -0.32 -169.44 226. D(C 11,C 10,C 9,H 33) 73.82 0.000003 -0.27 73.55 227. D(C 11,C 10,C 9,C 8) -43.57 0.000008 -0.13 -43.70 228. D(H 35,C 10,C 9,H 34) -47.03 0.000002 -0.37 -47.40 229. D(H 37,C 11,C 10,H 35) 179.84 0.000004 0.31 180.15 230. D(H 37,C 11,C 10,C 9) -58.70 0.000001 0.23 -58.47 231. D(H 37,C 11,C 10,H 36) 62.32 0.000002 0.24 62.57 232. D(C 12,C 11,C 10,H 36) -176.61 -0.000003 0.24 -176.36 233. D(C 12,C 11,C 10,H 35) -59.09 -0.000000 0.31 -58.78 234. D(C 12,C 11,C 10,C 9) 62.37 -0.000004 0.23 62.60 235. D(C 14,C 12,C 11,H 38) -47.96 0.000001 0.64 -47.32 236. D(C 14,C 12,C 11,H 37) -163.53 0.000001 0.62 -162.91 237. D(C 14,C 12,C 11,C 10) 75.31 0.000008 0.66 75.97 238. D(C 13,C 12,C 11,H 38) 71.03 0.000006 0.65 71.68 239. D(C 13,C 12,C 11,H 37) -44.54 0.000006 0.63 -43.91 240. D(C 13,C 12,C 11,C 10) -165.70 0.000013 0.67 -165.03 241. D(H 40,C 13,C 12,C 15) -54.59 -0.000007 0.10 -54.49 242. D(H 40,C 13,C 12,C 14) -173.77 0.000007 0.05 -173.72 243. D(H 40,C 13,C 12,C 11) 65.99 -0.000013 0.10 66.09 244. D(H 39,C 13,C 12,C 15) 68.61 -0.000011 0.07 68.68 245. D(H 39,C 13,C 12,C 14) -50.57 0.000003 0.01 -50.55 246. D(H 39,C 13,C 12,C 11) -170.81 -0.000018 0.06 -170.74 247. D(H 43,C 14,C 12,C 15) 66.13 0.000007 0.30 66.42 248. D(H 43,C 14,C 12,C 13) -174.50 -0.000014 0.32 -174.17 249. D(H 43,C 14,C 12,C 11) -56.00 0.000000 0.28 -55.72 250. D(H 42,C 14,C 12,C 15) -55.56 0.000010 0.35 -55.21 251. D(H 42,C 14,C 12,C 13) 63.82 -0.000010 0.37 64.19 252. D(H 42,C 14,C 12,C 11) -177.69 0.000004 0.34 -177.36 253. D(C 16,C 15,C 12,C 14) 79.66 -0.000026 0.22 79.88 254. D(C 16,C 15,C 12,C 13) -39.29 -0.000008 0.15 -39.14 255. D(C 8,C 15,C 12,C 14) -109.29 -0.000023 -1.68 -110.97 256. D(C 8,C 15,C 12,C 13) 131.75 -0.000005 -1.74 130.01 257. D(C 8,C 15,C 12,C 11) 12.86 -0.000004 -1.70 11.16 258. D(C 16,C 15,C 8,H 45) -95.62 0.000004 -0.93 -96.55 259. D(C 16,C 15,C 8,C 9) 174.87 0.000007 -0.03 174.84 260. D(C 16,C 15,C 8,C 6) -2.88 -0.000004 -1.06 -3.94 261. D(C 16,C 15,C 12,C 11) -158.18 -0.000007 0.19 -157.99 262. D(C 12,C 15,C 8,H 45) 93.74 0.000008 1.04 94.78 263. D(C 12,C 15,C 8,C 9) 4.23 0.000011 1.94 6.17 264. D(C 12,C 15,C 8,C 6) -173.52 -0.000001 0.90 -172.62 265. D(H 46,C 16,C 15,H 45) 74.22 -0.000018 0.19 74.41 266. D(H 46,C 16,C 15,C 12) -46.13 0.000005 0.31 -45.82 267. D(H 46,C 16,C 15,C 8) 142.68 0.000004 2.15 144.84 268. D(C 17,C 16,C 15,H 45) -52.50 -0.000017 0.35 -52.15 269. D(C 17,C 16,C 15,C 12) -172.84 0.000006 0.47 -172.37 270. D(C 17,C 16,C 15,C 8) 15.97 0.000004 2.31 18.28 271. D(H 48,C 17,C 16,H 47) 8.04 -0.000003 -2.14 5.89 272. D(H 48,C 17,C 16,H 46) 124.01 0.000012 -2.12 121.88 273. D(H 48,C 17,C 16,C 15) -111.33 -0.000007 -2.24 -113.57 274. D(C 18,C 17,C 16,H 47) 129.92 0.000002 -2.17 127.74 275. D(C 18,C 17,C 16,H 46) -114.11 0.000016 -2.15 -116.27 276. D(C 18,C 17,C 16,C 15) 10.55 -0.000003 -2.27 8.28 277. D(C 19,C 18,C 17,H 49) 63.54 0.000000 1.09 64.62 278. D(C 19,C 18,C 17,H 48) -51.41 0.000003 1.19 -50.22 279. D(C 19,C 18,C 17,C 16) -173.85 -0.000002 1.25 -172.60 280. D(C 6,C 18,C 17,H 49) -170.81 -0.000001 1.04 -169.77 281. D(C 6,C 18,C 17,H 48) 74.24 0.000001 1.14 75.38 282. D(C 6,C 18,C 17,C 16) -48.19 -0.000004 1.20 -47.00 283. D(C 19,C 18,C 6,C 8) -175.44 0.000001 -0.01 -175.45 284. D(C 19,C 18,C 6,C 7) 69.93 -0.000013 0.31 70.24 285. D(C 19,C 18,C 6,C 5) -52.48 -0.000002 0.26 -52.22 286. D(C 17,C 18,C 6,C 8) 59.83 -0.000001 0.07 59.90 287. D(C 17,C 18,C 6,C 7) -54.80 -0.000014 0.39 -54.42 288. D(C 17,C 18,C 6,C 5) -177.22 -0.000004 0.35 -176.87 289. D(C 2,C 19,C 18,H 50) -61.72 0.000001 -0.10 -61.82 290. D(C 2,C 19,C 18,C 17) 179.88 0.000006 -0.13 179.75 291. D(C 2,C 19,C 18,C 6) 54.63 -0.000005 -0.16 54.47 292. D(H 51,C 19,C 2,C 4) 69.12 0.000001 -0.10 69.02 293. D(H 51,C 19,C 2,C 3) -168.98 0.000001 -0.08 -169.06 294. D(H 51,C 19,C 2,C 1) -52.00 -0.000000 -0.07 -52.07 295. D(C 18,C 19,C 2,C 4) -53.35 0.000002 -0.09 -53.44 296. D(C 18,C 19,C 2,C 3) 68.55 0.000003 -0.08 68.47 297. D(H 51,C 19,C 18,C 6) -67.61 -0.000005 -0.16 -67.77 298. D(C 18,C 19,C 2,C 1) -174.47 0.000001 -0.06 -174.53 299. D(H 51,C 19,C 18,H 50) 176.04 0.000001 -0.10 175.95 300. D(H 51,C 19,C 18,C 17) 57.64 0.000005 -0.13 57.52 301. D(C 8,H 45,C 15,C 16) 116.00 0.000034 0.00 116.01 302. D(C 8,H 45,C 15,C 12) -118.11 -0.000016 -0.14 -118.24 303. D(C 15,H 45,C 8,C 9) 115.89 -0.000009 0.04 115.92 304. D(C 15,H 45,C 8,C 6) -113.16 0.000008 0.37 -112.80 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 8.480 %) Internal coordinates : 0.000 s ( 0.175 %) B/P matrices and projection : 0.012 s (44.061 %) Hessian update/contruction : 0.002 s ( 6.414 %) Making the step : 0.007 s (26.597 %) Converting the step to Cartesian: 0.001 s ( 2.928 %) Storing new data : 0.000 s ( 0.186 %) Checking convergence : 0.000 s ( 0.159 %) Final printing : 0.003 s (10.986 %) Total time : 0.026 s Time for energy+gradient : 73.967 s Time for complete geometry iter : 74.198 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 48 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.419879 -0.171088 -1.629546 C 4.561332 -1.019908 -1.068028 C 3.303816 -0.674936 -0.299098 C 3.501341 -1.170633 1.143919 C 3.011494 0.830440 -0.329308 C 1.659000 1.191927 0.284040 C 0.481782 0.466781 -0.399373 C 0.273468 1.012202 -1.834432 C -0.844089 0.742918 0.287498 C -1.015647 2.008286 1.071307 C -2.290379 2.086643 1.898860 C -3.472634 1.586397 1.087878 C -3.335880 0.108094 0.688615 C -4.364136 -0.180376 -0.417799 C -3.627826 -0.808728 1.888850 C -1.910999 -0.186827 0.157946 C -1.768250 -1.407425 -0.731474 C -0.343231 -1.828688 -1.125462 C 0.752216 -1.061580 -0.393674 C 2.125821 -1.407714 -0.971144 H 5.288380 0.912448 -1.591779 H 6.305735 -0.538449 -2.149676 H 4.764834 -2.095824 -1.135666 H 3.730093 -2.246499 1.152491 H 2.614430 -1.015457 1.775900 H 4.345928 -0.645285 1.611784 H 3.802381 1.375218 0.208273 H 3.049090 1.183032 -1.372556 H 1.518615 2.281061 0.216886 H 1.665905 0.936521 1.356812 H 0.195353 2.108655 -1.826509 H -0.631113 0.607169 -2.309472 H 1.132063 0.744836 -2.463567 H -0.998017 2.800038 0.297203 H -0.122398 2.184748 1.683531 H -2.170286 1.493141 2.819475 H -2.445963 3.123482 2.223092 H -3.565205 2.196964 0.173449 H -4.412611 1.710352 1.644251 H -4.447387 -1.250051 -0.649372 H -4.134307 0.369509 -1.342481 H -5.348617 0.158511 -0.066412 H -3.489449 -1.869506 1.634816 H -2.987363 -0.576672 2.752832 H -4.672924 -0.678265 2.201991 H -1.177214 -0.347335 1.149526 H -2.314693 -2.231526 -0.251839 H -2.352084 -1.166848 -1.632449 H -0.204792 -1.691162 -2.207440 H -0.211236 -2.903103 -0.940523 H 0.749285 -1.369145 0.669407 H 2.134171 -1.178961 -2.050276 H 2.272318 -2.497383 -0.891278 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.242087 -0.323309 -3.079395 1 C 6.0000 0 12.011 8.619668 -1.927347 -2.018281 2 C 6.0000 0 12.011 6.243308 -1.275443 -0.565214 3 C 6.0000 0 12.011 6.616575 -2.212175 2.161694 4 C 6.0000 0 12.011 5.690898 1.569304 -0.622302 5 C 6.0000 0 12.011 3.135056 2.252416 0.536758 6 C 6.0000 0 12.011 0.910437 0.882088 -0.754706 7 C 6.0000 0 12.011 0.516780 1.912784 -3.466575 8 C 6.0000 0 12.011 -1.595097 1.403911 0.543293 9 C 6.0000 0 12.011 -1.919295 3.795111 2.024477 10 C 6.0000 0 12.011 -4.328188 3.943184 3.588325 11 C 6.0000 0 12.011 -6.562327 2.997856 2.055792 12 C 6.0000 0 12.011 -6.303900 0.204269 1.301293 13 C 6.0000 0 12.011 -8.247021 -0.340861 -0.789525 14 C 6.0000 0 12.011 -6.855597 -1.528275 3.569410 15 C 6.0000 0 12.011 -3.611265 -0.353051 0.298474 16 C 6.0000 0 12.011 -3.341508 -2.659648 -1.382286 17 C 6.0000 0 12.011 -0.648613 -3.455719 -2.126816 18 C 6.0000 0 12.011 1.421483 -2.006096 -0.743936 19 C 6.0000 0 12.011 4.017219 -2.660194 -1.835196 20 H 1.0000 0 1.008 9.993590 1.724278 -3.008026 21 H 1.0000 0 1.008 11.916113 -1.017522 -4.062299 22 H 1.0000 0 1.008 9.004232 -3.960533 -2.146098 23 H 1.0000 0 1.008 7.048854 -4.245267 2.177893 24 H 1.0000 0 1.008 4.940556 -1.918935 3.355965 25 H 1.0000 0 1.008 8.212613 -1.219412 3.045831 26 H 1.0000 0 1.008 7.185458 2.598785 0.393579 27 H 1.0000 0 1.008 5.761945 2.235607 -2.593755 28 H 1.0000 0 1.008 2.869767 4.310580 0.409855 29 H 1.0000 0 1.008 3.148103 1.769768 2.564004 30 H 1.0000 0 1.008 0.369165 3.984780 -3.451601 31 H 1.0000 0 1.008 -1.192631 1.147383 -4.364269 32 H 1.0000 0 1.008 2.139290 1.407535 -4.655467 33 H 1.0000 0 1.008 -1.885978 5.291304 0.561633 34 H 1.0000 0 1.008 -0.231299 4.128575 3.181413 35 H 1.0000 0 1.008 -4.101246 2.821628 5.328036 36 H 1.0000 0 1.008 -4.622200 5.902525 4.201034 37 H 1.0000 0 1.008 -6.737261 4.151660 0.327771 38 H 1.0000 0 1.008 -8.338626 3.232097 3.107183 39 H 1.0000 0 1.008 -8.404344 -2.362254 -1.227135 40 H 1.0000 0 1.008 -7.812709 0.698271 -2.536921 41 H 1.0000 0 1.008 -10.107421 0.299543 -0.125500 42 H 1.0000 0 1.008 -6.594104 -3.532855 3.089355 43 H 1.0000 0 1.008 -5.645299 -1.089753 5.202099 44 H 1.0000 0 1.008 -8.830546 -1.281736 4.161161 45 H 1.0000 0 1.008 -2.224613 -0.656368 2.172289 46 H 1.0000 0 1.008 -4.374136 -4.216973 -0.475906 47 H 1.0000 0 1.008 -4.444795 -2.205023 -3.084882 48 H 1.0000 0 1.008 -0.387000 -3.195832 -4.171458 49 H 1.0000 0 1.008 -0.399179 -5.486070 -1.777330 50 H 1.0000 0 1.008 1.415943 -2.587309 1.264997 51 H 1.0000 0 1.008 4.032999 -2.227913 -3.874459 52 H 1.0000 0 1.008 4.294059 -4.719370 -1.684272 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331503293918 0.00000000 0.00000000 C 2 1 0 1.513805005852 127.19760605 0.00000000 C 3 2 1 1.538516019721 107.23809267 243.53902228 C 3 2 1 1.533792902844 111.83770485 5.50856006 C 5 3 2 1.528433031323 113.13329522 172.69033055 C 6 5 3 1.542314112000 112.73090264 302.76821504 C 7 6 5 1.549281566622 110.33744097 290.56270152 C 7 6 5 1.518544892504 112.36527865 175.31895580 C 9 7 6 1.498314407773 119.35153866 25.42568352 C 10 9 7 1.521815788024 115.07897488 189.36852318 C 11 10 9 1.518441738704 110.16881194 316.29611893 C 12 11 10 1.537365587402 112.72056582 62.60304809 C 13 12 11 1.537750317680 107.92450620 194.97121716 C 13 12 11 1.538298306641 110.70683159 75.97032743 C 9 7 6 1.421093474047 119.68978993 204.23357648 C 16 9 7 1.517005444427 120.61159248 356.05870020 C 17 16 9 1.537324446310 117.25588106 18.27767262 C 18 17 16 1.524458435000 113.90211379 8.27954775 C 19 18 17 1.529728376777 110.49785037 187.40548772 H 1 2 3 1.092139729372 122.70054554 359.61139947 H 1 2 3 1.090977015027 120.66114209 179.10028393 H 2 1 3 1.097079429534 118.65838852 181.13324004 H 4 3 2 1.099949225768 110.43514066 303.59139945 H 4 3 2 1.100041201173 112.94731456 183.14249290 H 4 3 2 1.099188173712 110.11375762 62.43059934 H 5 3 2 1.100580814218 109.83066244 294.50877722 H 5 3 2 1.101862512930 109.03909491 50.53759992 H 6 5 3 1.100195165640 108.81707920 180.53613668 H 6 5 3 1.102778504667 109.27224486 64.23460043 H 8 7 6 1.099260912424 110.73378461 308.08856918 H 8 7 6 1.099082127488 112.41277704 186.94205649 H 8 7 6 1.097488360814 109.87877539 66.84345151 H 10 9 7 1.107437450945 103.66800369 68.10055208 H 10 9 7 1.097201085608 109.54245496 316.22842036 H 11 10 9 1.101907005400 109.59088813 78.34250619 H 11 10 9 1.097436657745 109.15102105 194.15270240 H 12 11 10 1.103422985095 109.00399322 301.53301653 H 12 11 10 1.099304915952 110.99554050 184.44384901 H 14 13 12 1.097616137741 112.66445330 189.25563728 H 14 13 12 1.100105395631 111.79615731 66.09134276 H 14 13 12 1.098872344464 108.12788203 307.86676521 H 15 13 12 1.099514118171 111.76794802 182.64456112 H 15 13 12 1.100230054024 112.11806808 304.28164156 H 15 13 12 1.098775508678 109.39677640 63.75085321 H 16 9 7 1.243959209358 64.46182805 92.60217884 H 17 16 9 1.098996262367 107.49865955 144.83297203 H 17 16 9 1.100225240909 104.72914098 256.05978710 H 18 17 16 1.099434148596 109.55161146 246.43323516 H 18 17 16 1.098177641514 109.65456803 130.68345740 H 19 18 17 1.106682775868 108.62474791 69.60735728 H 20 19 18 1.103142050759 109.21770709 57.51346393 H 20 19 18 1.102369948553 108.39975403 302.50829301 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.516176571919 0.00000000 0.00000000 C 2 1 0 2.860676881219 127.19760605 0.00000000 C 3 2 1 2.907373929923 107.23809267 243.53902228 C 3 2 1 2.898448532527 111.83770485 5.50856006 C 5 3 2 2.888319843240 113.13329522 172.69033055 C 6 5 3 2.914551284161 112.73090264 302.76821504 C 7 6 5 2.927717865247 110.33744097 290.56270152 C 7 6 5 2.869633968897 112.36527865 175.31895580 C 9 7 6 2.831403893200 119.35153866 25.42568352 C 10 9 7 2.875815065643 115.07897488 189.36852318 C 11 10 9 2.869439036466 110.16881194 316.29611893 C 12 11 10 2.905199927905 112.72056582 62.60304809 C 13 12 11 2.905926962765 107.92450620 194.97121716 C 13 12 11 2.906962511826 110.70683159 75.97032743 C 9 7 6 2.685477476651 119.68978993 204.23357648 C 16 9 7 2.866724833635 120.61159248 356.05870020 C 17 16 9 2.905122182508 117.25588106 18.27767262 C 18 17 16 2.880808944695 113.90211379 8.27954775 C 19 18 17 2.890767691397 110.49785037 187.40548772 H 1 2 3 2.063844988488 122.70054554 359.61139947 H 1 2 3 2.061647776804 120.66114209 179.10028393 H 2 1 3 2.073179668978 118.65838852 181.13324004 H 4 3 2 2.078602797921 110.43514066 303.59139945 H 4 3 2 2.078776606246 112.94731456 183.14249290 H 4 3 2 2.077164617960 110.11375762 62.43059934 H 5 3 2 2.079796327121 109.83066244 294.50877722 H 5 3 2 2.082218386672 109.03909491 50.53759992 H 6 5 3 2.079067556924 108.81707920 180.53613668 H 6 5 3 2.083949360197 109.27224486 64.23460043 H 8 7 6 2.077302074206 110.73378461 308.08856918 H 8 7 6 2.076964219640 112.41277704 186.94205649 H 8 7 6 2.073952437105 109.87877539 66.84345151 H 10 9 7 2.092753492734 103.66800369 68.10055208 H 10 9 7 2.073409565641 109.54245496 316.22842036 H 11 10 9 2.082302465255 109.59088813 78.34250619 H 11 10 9 2.073854732464 109.15102105 194.15270240 H 12 11 10 2.085167251703 109.00399322 301.53301653 H 12 11 10 2.077385228822 110.99554050 184.44384901 H 14 13 12 2.074193900503 112.66445330 189.25563728 H 14 13 12 2.078897916192 111.79615731 66.09134276 H 14 13 12 2.076567787176 108.12788203 307.86676521 H 15 13 12 2.077780563724 111.76794802 182.64456112 H 15 13 12 2.079133486416 112.11806808 304.28164156 H 15 13 12 2.076384794061 109.39677640 63.75085321 H 16 9 7 2.350742227456 64.46182805 92.60217884 H 17 16 9 2.076801958077 107.49865955 144.83297203 H 17 16 9 2.079124390945 104.72914098 256.05978710 H 18 17 16 2.077629443127 109.55161146 246.43323516 H 18 17 16 2.075254988857 109.65456803 130.68345740 H 19 18 17 2.091327363519 108.62474791 69.60735728 H 20 19 18 2.084636362746 109.21770709 57.51346393 H 20 19 18 2.083177301030 108.39975403 302.50829301 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19200 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43633 la=0 lb=0: 6681 shell pairs la=1 lb=0: 7317 shell pairs la=1 lb=1: 2057 shell pairs la=2 lb=0: 1946 shell pairs la=2 lb=1: 1057 shell pairs la=2 lb=2: 142 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1737.610773450698 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.609e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554350 Total number of batches ... 8688 Average number of points per batch ... 63 Average number of grid points per atom ... 10459 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57796 Total number of batches ... 482 Average number of points per batch ... 119 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124913 Total number of batches ... 1000 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243041 Total number of batches ... 1927 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7743887942231140 0.00e+00 7.35e-05 2.75e-03 6.93e-03 0.700 7.3 2 -780.7747033725543133 -3.15e-04 6.52e-05 2.26e-03 5.62e-03 0.700 2.6 ***Turning on AO-DIIS*** 3 -780.7749622137273491 -2.59e-04 5.69e-05 1.88e-03 4.38e-03 0.700 2.5 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 4 -780.7751628741805234 -2.01e-04 1.48e-04 4.84e-03 3.24e-03 2.5 *** Restarting incremental Fock matrix formation *** 5 -780.7757182321149685 -5.55e-04 1.93e-05 7.80e-04 2.50e-04 7.3 6 -780.7757220557384699 -3.82e-06 1.33e-05 5.88e-04 5.54e-05 4.1 7 -780.7757223610140045 -3.05e-07 4.31e-06 2.51e-04 7.10e-05 3.9 8 -780.7757226144224205 -2.53e-07 1.02e-06 4.70e-05 6.30e-06 3.4 9 -780.7757226218529922 -7.43e-09 4.20e-07 2.32e-05 3.65e-06 2.6 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.673 sec) Old exchange energy : -62.124527064 Eh New exchange energy : -62.124558575 Eh Exchange energy change after final integration : -0.000031511 Eh Total energy after final integration : -780.775754133 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77575413293869 Eh -21245.98840 eV Components: Nuclear Repulsion : 1737.61077345069839 Eh 47282.79296 eV Electronic Energy : -2518.38649607255138 Eh -68528.78049 eV One Electron Energy: -4484.20402197850581 Eh -122021.39489 eV Two Electron Energy: 1965.81752590595420 Eh 53492.61439 eV Virial components: Potential Energy : -1551.96953441647793 Eh -42231.23803 eV Kinetic Energy : 771.19378028353913 Eh 20985.24963 eV Virial Ratio : 2.01242485882845 DFT components: N(Alpha) : 75.999994886676 electrons N(Beta) : 75.999994886676 electrons N(Total) : 151.999989773353 electrons E(XC) : -58.015442267245 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.4306e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.3192e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 4.1978e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 3.2370e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 3.6472e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 9.3047e-06 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 45 sec Finished LeanSCF after 49.5 sec Maximum memory used throughout the entire LEANSCF-calculation: 107.5 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1610, 0.0088, -0.0525) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.775754132939 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 17.9 sec) XC gradient ... done ( 5.2 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000008085 0.000006313 -0.000004695 2 C : -0.000004820 -0.000009618 0.000005601 3 C : -0.000009250 -0.000009868 -0.000005614 4 C : -0.000000830 -0.000004029 0.000002464 5 C : 0.000001301 0.000019012 -0.000001192 6 C : 0.000021636 -0.000005560 -0.000020486 7 C : 0.000031618 -0.000038465 0.000026949 8 C : 0.000001597 0.000011655 0.000011120 9 C : -0.000040464 -0.000158574 0.000085556 10 C : 0.000002930 0.000022761 0.000024915 11 C : -0.000010811 0.000008386 -0.000002226 12 C : -0.000003812 0.000000255 -0.000002714 13 C : 0.000017573 -0.000044900 -0.000005464 14 C : -0.000009446 -0.000008046 -0.000006818 15 C : 0.000001554 -0.000004474 0.000013613 16 C : -0.000067487 0.000104362 -0.000176538 17 C : -0.000046806 -0.000025012 0.000055726 18 C : 0.000031858 0.000047568 -0.000057264 19 C : -0.000019945 -0.000009431 0.000018459 20 C : -0.000015630 -0.000006813 0.000010021 21 H : 0.000000705 0.000002089 -0.000001766 22 H : -0.000001029 0.000000632 0.000002719 23 H : 0.000001463 0.000000851 0.000006522 24 H : 0.000002866 0.000003779 0.000002494 25 H : 0.000000226 0.000009927 -0.000004355 26 H : 0.000001514 0.000008098 -0.000001894 27 H : -0.000004750 0.000003648 -0.000000046 28 H : 0.000005113 -0.000001868 -0.000002964 29 H : -0.000007512 0.000003049 -0.000002533 30 H : -0.000003765 0.000009328 0.000003372 31 H : -0.000013611 0.000001695 -0.000001056 32 H : -0.000009410 -0.000039742 0.000005022 33 H : -0.000003348 -0.000009061 -0.000003645 34 H : -0.000000523 -0.000001001 -0.000012109 35 H : 0.000000331 -0.000004547 -0.000002128 36 H : -0.000006392 -0.000004816 0.000002140 37 H : -0.000002092 -0.000001841 -0.000001357 38 H : 0.000001442 0.000002831 -0.000003850 39 H : -0.000000376 -0.000000473 0.000002832 40 H : 0.000002211 -0.000006155 0.000002954 41 H : 0.000007318 -0.000005471 0.000006223 42 H : 0.000000755 -0.000002302 -0.000005659 43 H : -0.000006391 0.000000433 0.000010465 44 H : 0.000010821 0.000038039 -0.000015941 45 H : -0.000000830 -0.000001229 -0.000008693 46 H : 0.000096010 0.000100423 0.000009222 47 H : 0.000002695 0.000018975 0.000015777 48 H : -0.000016301 -0.000020262 0.000007422 49 H : 0.000026091 -0.000007652 0.000014385 50 H : 0.000017037 0.000004534 -0.000004691 51 H : 0.000010475 0.000003251 0.000013562 52 H : -0.000001667 -0.000001444 -0.000006143 53 H : 0.000002071 0.000000759 0.000002308 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000001 Difference to rotation invariance: : -0.0007115978 -0.0001916071 0.0003807021 Norm of the Cartesian gradient ... 0.0003622719 RMS gradient ... 0.0000287300 MAX gradient ... 0.0001765383 ------- TIMINGS ------- Total SCF gradient time .... 23.934 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.150 sec ( 0.6%) RI-J Coulomb gradient .... 0.692 sec ( 2.9%) COSX gradient .... 17.907 sec ( 74.8%) XC gradient .... 5.184 sec ( 21.7%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.4 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 53 Number of internal coordinates .... 304 Current Energy .... -780.775754133 Eh Current gradient norm .... 0.000362272 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.000910787 0.001332755 0.002510437 0.003001120 0.003424011 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00091079 and components: 1. -0.00020110 2. 0.00011696 3. -0.00030997 4. -0.00064666 5. -0.00119700 6. -0.00114730 7. 0.01466367 8. -0.03774047 9. -0.03373555 10. -0.00179075 11. -0.00036295 12. -0.00047528 13. -0.00319866 14. -0.00640447 15. 0.02000756 16. 0.02565453 17. 0.02255635 18. 0.00480882 19. 0.00410580 20. 0.00722454 21. 0.00170316 22. -0.00112731 23. 0.00003433 24. 0.00000132 25. -0.00009626 26. -0.00017168 27. 0.00007328 28. 0.00008090 29. -0.00012874 30. 0.00017583 31. 0.00064008 32. -0.00171053 33. -0.00057273 34. -0.00076206 35. 0.00039324 36. 0.00733558 37. 0.00266808 38. 0.00087911 39. -0.00031208 40. 0.00053415 41. -0.00018368 42. 0.00019943 43. 0.00066561 44. 0.00069578 45. 0.00095552 46. 0.00088105 47. 0.00002913 48. -0.21657966 49. 0.40964494 50. -0.00278373 51. -0.00336211 52. 0.00023519 53. 0.00003157 54. -0.00199068 55. 0.00014872 56. 0.00011020 57. -0.00024618 58. -0.00009756 59. 0.00034346 60. 0.00001310 61. -0.00010497 62. 0.00012193 63. -0.00299284 64. 0.00196830 65. -0.00065884 66. 0.00110000 67. 0.00159861 68. -0.00101857 69. 0.00074138 70. -0.00015835 71. -0.00163089 72. -0.00069663 73. 0.00079450 74. 0.00088659 75. -0.00090377 76. 0.00110234 77. -0.00530381 78. 0.00132616 79. 0.00367877 80. 0.00047290 81. -0.00000396 82. 0.00177420 83. 0.00448172 84. -0.00677079 85. -0.00087268 86. 0.00132867 87. 0.01217236 88. -0.00855597 89. 0.00342564 90. -0.02713000 91. 0.01918896 92. -0.00056608 93. 0.00456033 94. -0.01800443 95. 0.00530762 96. 0.00698495 97. 0.00096332 98. 0.00044915 99. -0.00073613 100. -0.16831575 101. -0.00826313 102. 0.04243398 103. 0.01297840 104. -0.00866845 105. 0.00641927 106. 0.01769132 107. -0.01675213 108. 0.00460945 109. 0.00298810 110. -0.01973832 111. -0.00710212 112. 0.00601045 113. 0.00278614 114. 0.00011870 115. 0.00256779 116. -0.00410658 117. -0.00067205 118. -0.00127064 119. 0.00356840 120. 0.00159793 121. 0.00299415 122. -0.00617478 123. -0.00289267 124. -0.00501470 125. 0.00131018 126. 0.00224889 127. 0.00214716 128. 0.00223115 129. -0.00106247 130. 0.00068854 131. 0.00440372 132. -0.00233124 133. -0.00076575 134. -0.00079444 135. -0.00058967 136. -0.00110099 137. 0.00911341 138. -0.00350907 139. 0.00000737 140. -0.00396943 141. -0.01821864 142. -0.01124877 143. -0.00968551 144. 0.23130073 145. -0.02006620 146. -0.00328724 147. 0.01044943 148. -0.01722833 149. -0.00378225 150. 0.02654193 151. -0.00868042 152. -0.00226131 153. 0.01006206 154. -0.00901708 155. 0.01273008 156. -0.00609271 157. 0.00006103 158. -0.00859267 159. 0.00800019 160. 0.00359745 161. 0.00520431 162. -0.00525994 163. -0.00753855 164. -0.00363911 165. -0.00147921 166. -0.00474799 167. 0.00175973 168. -0.00176666 169. -0.00316802 170. 0.00866550 171. -0.06298498 172. -0.00044464 173. 0.00149452 174. -0.00048969 175. 0.00153957 176. -0.00928631 177. -0.00460844 178. -0.01121997 179. -0.00651730 180. -0.00737745 181. 0.01048968 182. 0.00908736 183. 0.00710584 184. 0.00821598 185. 0.01019750 186. 0.00850815 187. 0.01083673 188. 0.01115063 189. 0.00958693 190. 0.00729179 191. 0.01469558 192. 0.01344577 193. -0.00920236 194. -0.00711945 195. -0.00484662 196. -0.00965710 197. -0.00276372 198. -0.00530136 199. 0.01282992 200. -0.00147492 201. -0.00952116 202. -0.00256930 203. 0.02087617 204. 0.01978179 205. 0.00977992 206. 0.00303989 207. 0.00607320 208. 0.02210732 209. -0.00625421 210. 0.01536730 211. 0.00945331 212. 0.00212317 213. -0.10431133 214. -0.12731908 215. -0.13464922 216. 0.03246106 217. 0.08556841 218. -0.11484528 219. 0.02382460 220. 0.07919895 221. -0.12121473 222. 0.01745515 223. -0.02965284 224. -0.01061591 225. -0.03335499 226. -0.02553551 227. -0.00649858 228. -0.03747232 229. 0.03366736 230. 0.02546109 231. 0.02482710 232. 0.02387649 233. 0.03271674 234. 0.02451048 235. 0.07086874 236. 0.06885396 237. 0.07502411 238. 0.06883254 239. 0.06681776 240. 0.07298791 241. 0.00585136 242. 0.00160229 243. 0.00672108 244. 0.00159831 245. -0.00265077 246. 0.00246803 247. 0.01903792 248. 0.02384214 249. 0.01736454 250. 0.02646428 251. 0.03126851 252. 0.02479091 253. 0.03102796 254. 0.02618881 255. -0.19969725 256. -0.20453641 257. -0.20105881 258. -0.11253119 259. -0.00463688 260. -0.14419483 261. 0.02966641 262. 0.12747873 263. 0.23537305 264. 0.09581509 265. -0.06046534 266. -0.02674075 267. 0.19821920 268. -0.03330261 269. 0.00042198 270. 0.22538194 271. -0.15974414 272. -0.15439955 273. -0.17974506 274. -0.16704569 275. -0.16170110 276. -0.18704661 277. 0.07291104 278. 0.08089656 279. 0.08962328 280. 0.06840825 281. 0.07639377 282. 0.08512049 283. -0.00457070 284. 0.03127374 285. 0.02919777 286. 0.00201994 287. 0.03786438 288. 0.03578842 289. -0.01295813 290. -0.01714750 291. -0.01916689 292. -0.00704426 293. -0.00555902 294. -0.00395142 295. -0.00836131 296. -0.00687608 297. -0.01976263 298. -0.00526847 299. -0.01355387 300. -0.01774324 301. 0.01123963 302. -0.01954433 303. -0.00190137 304. 0.03962937 Lambda that maximizes along the TS mode: 0.00001378 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00000195 step = 0.00000195 In cycle 2: lambdaN = -0.00000195 step = 0.00000000 Lambda that minimizes along all other modes: -0.00000195 The final length of the internal step .... 0.1248 Converting the step to Cartesian space: Initial RMS(Int)= 0.0071563291 Transforming coordinates: Iter 0: RMS(Cart)= 0.0229902480 RMS(Int)= 0.3601864591 done Storing new coordinates .... done The predicted energy change is .... 0.000006020 Previously predicted energy change .... 0.000001805 Actually observed energy change .... -0.000005248 Ratio of predicted to observed change .... 2.907989735 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change -0.0000052481 0.0000050000 NO RMS gradient 0.0000143743 0.0001000000 YES MAX gradient 0.0000882026 0.0003000000 YES RMS step 0.0071563291 0.0020000000 NO MAX step 0.0431114790 0.0040000000 NO ........................................................ Max(Bonds) 0.0228 Max(Angles) 1.40 Max(Dihed) 1.61 Max(Improp) 0.00 --------------------------------------------------------------------- The optimization has not yet converged - more geometry cycles are needed --------------------------------------------------------------------------- Redundant Internal Coordinates (Angstroem and degrees) Definition Value dE/dq Step New-Value comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3315 0.000013 0.0000 1.3315 2. B(C 2,C 1) 1.5138 0.000001 -0.0000 1.5138 3. B(C 3,C 2) 1.5385 -0.000010 0.0000 1.5385 4. B(C 4,C 2) 1.5338 0.000010 -0.0000 1.5338 5. B(C 5,C 4) 1.5284 0.000003 0.0001 1.5285 6. B(C 6,C 5) 1.5423 0.000005 0.0001 1.5424 7. B(C 7,C 6) 1.5493 -0.000022 -0.0008 1.5485 8. B(C 8,C 6) 1.5185 0.000010 0.0022 1.5207 9. B(C 9,C 8) 1.4983 0.000027 0.0019 1.5002 10. B(C 10,C 9) 1.5218 0.000016 0.0001 1.5219 11. B(C 11,C 10) 1.5184 0.000001 -0.0000 1.5184 12. B(C 12,C 11) 1.5374 -0.000001 -0.0000 1.5373 13. B(C 13,C 12) 1.5378 0.000004 0.0001 1.5379 14. B(C 14,C 12) 1.5383 -0.000022 0.0004 1.5387 15. B(C 15,C 8) 1.4211 -0.000033 -0.0010 1.4201 16. B(C 15,C 12) 1.5488 -0.000028 -0.0013 1.5475 17. B(C 16,C 15) 1.5170 -0.000017 -0.0012 1.5158 18. B(C 17,C 16) 1.5373 0.000048 -0.0005 1.5368 19. B(C 18,C 17) 1.5245 -0.000027 -0.0003 1.5241 20. B(C 18,C 6) 1.5521 -0.000031 -0.0003 1.5518 21. B(C 19,C 18) 1.5297 -0.000015 -0.0001 1.5296 22. B(C 19,C 2) 1.5415 -0.000006 0.0001 1.5416 23. B(H 20,C 0) 1.0921 0.000002 -0.0000 1.0921 24. B(H 21,C 0) 1.0910 -0.000002 0.0000 1.0910 25. B(H 22,C 1) 1.0971 -0.000000 0.0000 1.0971 26. B(H 23,C 3) 1.0999 0.000001 0.0000 1.1000 27. B(H 24,C 3) 1.1000 -0.000003 0.0000 1.1000 28. B(H 25,C 3) 1.0992 0.000001 -0.0000 1.0992 29. B(H 26,C 4) 1.1006 -0.000001 0.0000 1.1006 30. B(H 27,C 4) 1.1019 0.000001 -0.0000 1.1019 31. B(H 28,C 5) 1.1002 0.000002 -0.0001 1.1001 32. B(H 29,C 5) 1.1028 0.000004 0.0001 1.1029 33. B(H 30,C 7) 1.0993 0.000006 0.0000 1.0993 34. B(H 31,C 7) 1.0991 0.000018 0.0000 1.0991 35. B(H 32,C 7) 1.0975 0.000000 -0.0000 1.0975 36. B(H 33,C 9) 1.1074 0.000004 -0.0004 1.1070 37. B(H 34,C 9) 1.0972 0.000001 -0.0002 1.0970 38. B(H 35,C 10) 1.1019 0.000008 -0.0001 1.1018 39. B(H 36,C 10) 1.0974 -0.000003 0.0000 1.0975 40. B(H 37,C 11) 1.1034 0.000002 -0.0000 1.1034 41. B(H 38,C 11) 1.0993 0.000002 0.0000 1.0993 42. B(H 39,C 13) 1.0976 0.000002 -0.0000 1.0976 43. B(H 40,C 13) 1.1001 -0.000005 -0.0000 1.1001 44. B(H 41,C 13) 1.0989 -0.000002 -0.0000 1.0988 45. B(H 42,C 14) 1.0995 -0.000002 -0.0000 1.0995 46. B(H 43,C 14) 1.1002 0.000000 -0.0000 1.1002 47. B(H 44,C 14) 1.0988 -0.000002 0.0000 1.0988 48. B(H 45,C 15) 1.2440 0.000052 0.0119 1.2559 49. B(H 45,C 8) 1.4292 -0.000088 -0.0228 1.4064 0.41 50. B(H 46,C 16) 1.0990 -0.000011 0.0002 1.0992 51. B(H 47,C 16) 1.1002 0.000001 0.0002 1.1004 52. B(H 48,C 17) 1.0994 -0.000008 0.0000 1.0994 53. B(H 49,C 17) 1.0982 -0.000006 -0.0000 1.0982 54. B(H 50,C 18) 1.1067 0.000010 0.0001 1.1068 55. B(H 51,C 19) 1.1031 0.000008 -0.0000 1.1031 56. B(H 52,C 19) 1.1024 -0.000001 -0.0000 1.1024 57. A(H 20,C 0,H 21) 116.64 -0.000001 0.00 116.64 58. A(C 1,C 0,H 21) 120.66 -0.000001 0.00 120.66 59. A(C 1,C 0,H 20) 122.70 0.000002 -0.00 122.70 60. A(C 2,C 1,H 22) 114.14 -0.000001 0.00 114.14 61. A(C 0,C 1,C 2) 127.20 -0.000001 0.00 127.20 62. A(C 0,C 1,H 22) 118.66 0.000001 -0.00 118.66 63. A(C 4,C 2,C 19) 108.20 -0.000001 0.02 108.22 64. A(C 3,C 2,C 4) 111.05 0.000001 -0.01 111.04 65. A(C 1,C 2,C 4) 111.84 0.000001 0.00 111.84 66. A(C 1,C 2,C 3) 107.24 -0.000003 -0.00 107.23 67. A(C 3,C 2,C 19) 110.72 -0.000002 -0.01 110.71 68. A(C 1,C 2,C 19) 107.76 0.000004 0.01 107.77 69. A(H 24,C 3,H 25) 107.91 0.000004 -0.01 107.91 70. A(H 23,C 3,H 25) 107.72 0.000004 0.00 107.72 71. A(H 23,C 3,H 24) 107.53 0.000006 0.01 107.54 72. A(C 2,C 3,H 23) 110.44 0.000002 0.00 110.44 73. A(C 2,C 3,H 25) 110.11 -0.000005 -0.00 110.11 74. A(C 2,C 3,H 24) 112.95 -0.000010 -0.00 112.94 75. A(C 5,C 4,H 26) 108.83 -0.000003 0.01 108.84 76. A(C 2,C 4,H 27) 109.04 -0.000007 -0.01 109.03 77. A(C 2,C 4,C 5) 113.13 -0.000003 0.04 113.17 78. A(C 2,C 4,H 26) 109.83 0.000008 -0.01 109.82 79. A(C 5,C 4,H 27) 109.54 0.000007 -0.03 109.50 80. A(H 26,C 4,H 27) 106.23 -0.000002 -0.00 106.23 81. A(C 6,C 5,H 28) 109.94 0.000000 0.00 109.94 82. A(C 4,C 5,C 6) 112.73 0.000002 -0.02 112.71 83. A(C 4,C 5,H 28) 108.82 -0.000004 -0.04 108.77 84. A(C 4,C 5,H 29) 109.27 0.000006 0.06 109.33 85. A(C 6,C 5,H 29) 109.08 0.000003 0.01 109.09 86. A(H 28,C 5,H 29) 106.83 -0.000008 -0.00 106.82 87. A(C 5,C 6,C 18) 109.17 -0.000003 -0.09 109.08 88. A(C 7,C 6,C 18) 111.93 -0.000016 0.07 112.00 89. A(C 8,C 6,C 18) 109.24 0.000016 -0.01 109.23 90. A(C 7,C 6,C 8) 103.74 -0.000034 0.19 103.93 91. A(C 5,C 6,C 8) 112.37 0.000018 -0.13 112.23 92. A(C 5,C 6,C 7) 110.34 0.000019 -0.00 110.33 93. A(H 30,C 7,H 32) 107.62 0.000013 -0.03 107.59 94. A(C 6,C 7,H 32) 109.88 0.000007 0.11 109.99 95. A(H 30,C 7,H 31) 108.19 0.000016 -0.04 108.15 96. A(C 6,C 7,H 31) 112.41 -0.000045 -0.02 112.39 97. A(C 6,C 7,H 30) 110.73 0.000013 -0.01 110.72 98. A(H 31,C 7,H 32) 107.84 -0.000002 -0.00 107.84 99. A(C 6,C 8,C 15) 119.69 -0.000006 0.02 119.71 100. A(C 15,C 8,H 45) 51.75 0.000044 1.01 52.76 101. A(C 9,C 8,H 45) 107.58 -0.000031 0.13 107.71 102. A(C 6,C 8,H 45) 109.73 -0.000006 -0.31 109.42 103. A(C 6,C 8,C 9) 119.35 0.000018 -0.10 119.25 104. A(C 9,C 8,C 15) 120.95 -0.000012 0.06 121.00 105. A(C 8,C 9,C 10) 115.08 -0.000005 -0.01 115.07 106. A(C 10,C 9,H 34) 111.73 0.000001 -0.12 111.61 107. A(H 33,C 9,H 34) 105.19 0.000009 0.10 105.30 108. A(C 8,C 9,H 34) 109.54 -0.000006 -0.02 109.52 109. A(C 10,C 9,H 33) 110.89 -0.000002 -0.02 110.87 110. A(C 8,C 9,H 33) 103.67 0.000004 0.10 103.77 111. A(C 9,C 10,C 11) 110.17 -0.000004 0.05 110.22 112. A(C 11,C 10,H 36) 111.02 0.000003 -0.04 110.98 113. A(H 35,C 10,H 36) 106.11 -0.000004 -0.02 106.09 114. A(C 9,C 10,H 36) 109.15 0.000002 -0.01 109.14 115. A(C 11,C 10,H 35) 110.71 -0.000001 -0.01 110.70 116. A(C 9,C 10,H 35) 109.59 0.000005 0.03 109.62 117. A(C 10,C 11,C 12) 112.72 -0.000012 0.01 112.73 118. A(H 37,C 11,H 38) 106.58 0.000003 0.00 106.58 119. A(C 12,C 11,H 38) 108.42 0.000001 -0.02 108.40 120. A(C 10,C 11,H 38) 111.00 -0.000000 -0.01 110.99 121. A(C 12,C 11,H 37) 108.92 0.000008 -0.03 108.90 122. A(C 10,C 11,H 37) 109.00 0.000002 0.04 109.04 123. A(C 11,C 12,C 14) 110.71 -0.000033 0.04 110.75 124. A(C 11,C 12,C 13) 107.92 0.000015 0.03 107.95 125. A(C 14,C 12,C 15) 109.17 0.000014 -0.03 109.14 126. A(C 13,C 12,C 15) 109.45 -0.000018 0.02 109.47 127. A(C 11,C 12,C 15) 110.73 0.000006 -0.02 110.71 128. A(C 13,C 12,C 14) 108.82 0.000018 -0.03 108.79 129. A(H 39,C 13,H 41) 107.46 0.000004 0.00 107.46 130. A(H 40,C 13,H 41) 107.57 -0.000003 -0.01 107.56 131. A(C 12,C 13,H 41) 108.13 0.000009 -0.03 108.10 132. A(H 39,C 13,H 40) 109.00 0.000006 0.01 109.02 133. A(C 12,C 13,H 40) 111.80 -0.000017 0.01 111.81 134. A(C 12,C 13,H 39) 112.66 0.000001 0.01 112.67 135. A(H 43,C 14,H 44) 107.75 0.000019 -0.00 107.75 136. A(H 42,C 14,H 44) 107.46 -0.000002 0.01 107.47 137. A(C 12,C 14,H 44) 109.40 -0.000003 -0.05 109.35 138. A(H 42,C 14,H 43) 108.16 0.000020 0.01 108.17 139. A(C 12,C 14,H 43) 112.12 -0.000060 0.03 112.15 140. A(C 12,C 14,H 42) 111.77 0.000028 0.00 111.77 141. A(C 16,C 15,H 45) 107.94 0.000024 0.10 108.04 142. A(C 12,C 15,C 16) 116.15 -0.000031 0.07 116.22 143. A(C 12,C 15,H 45) 107.11 0.000016 0.01 107.12 144. A(C 8,C 15,H 45) 64.46 -0.000043 -1.40 63.07 145. A(C 8,C 15,C 16) 120.61 0.000016 0.14 120.75 146. A(C 8,C 15,C 12) 122.34 0.000018 0.01 122.35 147. A(H 46,C 16,H 47) 104.92 -0.000016 -0.06 104.87 148. A(C 15,C 16,C 17) 117.26 -0.000015 0.10 117.36 149. A(C 17,C 16,H 47) 109.99 0.000016 0.02 110.02 150. A(C 15,C 16,H 47) 104.73 -0.000005 -0.15 104.58 151. A(C 17,C 16,H 46) 111.55 0.000021 0.05 111.60 152. A(C 15,C 16,H 46) 107.50 -0.000005 0.01 107.50 153. A(C 16,C 17,C 18) 113.90 0.000006 -0.10 113.80 154. A(C 18,C 17,H 49) 108.97 -0.000015 0.08 109.05 155. A(C 16,C 17,H 49) 109.65 0.000012 -0.09 109.57 156. A(C 18,C 17,H 48) 108.60 -0.000004 0.04 108.64 157. A(H 48,C 17,H 49) 105.84 -0.000013 0.01 105.86 158. A(C 16,C 17,H 48) 109.55 0.000012 0.06 109.61 159. A(C 6,C 18,C 17) 111.63 -0.000003 -0.07 111.56 160. A(C 19,C 18,H 50) 107.58 -0.000007 -0.03 107.56 161. A(C 17,C 18,H 50) 108.62 0.000018 -0.05 108.58 162. A(C 6,C 18,H 50) 106.07 0.000000 0.04 106.10 163. A(C 17,C 18,C 19) 110.50 -0.000023 0.07 110.57 164. A(C 6,C 18,C 19) 112.20 0.000016 0.03 112.23 165. A(H 51,C 19,H 52) 105.95 -0.000003 0.01 105.96 166. A(C 18,C 19,H 52) 108.40 0.000003 0.03 108.43 167. A(C 2,C 19,H 52) 109.68 0.000002 -0.01 109.67 168. A(C 18,C 19,H 51) 109.22 -0.000001 0.02 109.24 169. A(C 2,C 19,H 51) 108.79 0.000003 0.02 108.81 170. A(C 2,C 19,C 18) 114.46 -0.000004 -0.06 114.40 171. A(C 8,H 45,C 15) 63.79 -0.000001 0.39 64.17 172. D(H 22,C 1,C 0,H 20) -179.26 0.000001 -0.00 -179.26 173. D(C 2,C 1,C 0,H 21) 179.10 -0.000001 -0.01 179.09 174. D(H 22,C 1,C 0,H 21) 0.23 0.000000 0.00 0.24 175. D(C 2,C 1,C 0,H 20) -0.39 -0.000000 -0.01 -0.40 176. D(C 3,C 2,C 1,C 0) -116.46 0.000000 0.06 -116.40 177. D(C 4,C 2,C 1,H 22) -175.58 -0.000001 0.04 -175.54 178. D(C 19,C 2,C 1,C 0) 124.30 0.000002 0.07 124.38 179. D(C 4,C 2,C 1,C 0) 5.51 -0.000000 0.05 5.56 180. D(C 3,C 2,C 1,H 22) 62.45 -0.000001 0.06 62.50 181. D(H 24,C 3,C 2,C 19) -59.54 0.000000 -0.07 -59.61 182. D(H 24,C 3,C 2,C 4) 60.68 -0.000002 -0.06 60.62 183. D(H 23,C 3,C 2,C 4) -178.87 -0.000000 -0.05 -178.92 184. D(H 23,C 3,C 2,C 1) -56.41 -0.000000 -0.05 -56.46 185. D(H 24,C 3,C 2,C 1) -176.86 -0.000002 -0.06 -176.92 186. D(H 23,C 3,C 2,C 19) 60.90 0.000002 -0.06 60.85 187. D(H 26,C 4,C 2,C 19) 175.98 -0.000003 -0.06 175.91 188. D(C 5,C 4,C 2,C 1) 172.69 0.000002 -0.07 172.62 189. D(H 26,C 4,C 2,C 3) 54.26 -0.000001 -0.05 54.21 190. D(H 26,C 4,C 2,C 1) -65.49 0.000001 -0.04 -65.53 191. D(C 5,C 4,C 2,C 19) 54.16 -0.000003 -0.09 54.06 192. D(C 5,C 4,C 2,C 3) -67.55 -0.000000 -0.08 -67.64 193. D(H 28,C 5,C 4,H 27) -57.59 0.000004 0.05 -57.54 194. D(H 28,C 5,C 4,H 26) 58.16 0.000004 0.03 58.19 195. D(C 6,C 5,C 4,H 27) 64.64 0.000003 0.02 64.66 196. D(H 28,C 5,C 4,C 2) -179.46 0.000010 0.06 -179.41 197. D(C 6,C 5,C 4,H 26) -179.61 0.000003 -0.00 -179.61 198. D(C 6,C 5,C 4,C 2) -57.23 0.000009 0.02 -57.21 199. D(C 8,C 6,C 5,C 4) 175.32 0.000020 -0.08 175.24 200. D(C 7,C 6,C 5,H 29) 168.99 -0.000011 0.01 169.00 201. D(C 7,C 6,C 5,C 4) -69.44 0.000000 0.07 -69.37 202. D(C 7,C 6,C 5,H 28) 52.16 -0.000003 0.01 52.17 203. D(C 8,C 6,C 5,H 29) 53.75 0.000008 -0.14 53.61 204. D(C 8,C 6,C 5,H 28) -63.08 0.000017 -0.14 -63.22 205. D(H 31,C 7,C 6,C 8) -52.50 -0.000001 0.18 -52.32 206. D(H 31,C 7,C 6,C 5) -173.06 -0.000012 0.23 -172.83 207. D(H 30,C 7,C 6,C 18) -173.70 -0.000011 0.23 -173.47 208. D(H 30,C 7,C 6,C 8) 68.65 -0.000002 0.10 68.75 209. D(H 31,C 7,C 6,C 18) 65.16 -0.000010 0.31 65.46 210. D(H 30,C 7,C 6,C 5) -51.91 -0.000013 0.15 -51.76 211. D(C 15,C 8,C 6,C 7) 85.06 -0.000036 0.18 85.23 212. D(C 15,C 8,C 6,C 5) -155.77 -0.000025 0.22 -155.55 213. D(C 9,C 8,C 6,C 18) 146.74 0.000006 0.84 147.58 214. D(C 9,C 8,C 6,C 7) -93.75 -0.000024 1.01 -92.74 215. D(C 9,C 8,C 6,C 5) 25.43 -0.000013 1.05 26.48 216. D(C 15,C 8,C 6,C 18) -34.46 -0.000006 0.00 -34.45 217. D(H 33,C 9,C 8,H 45) -166.13 -0.000026 -0.52 -166.65 218. D(H 33,C 9,C 8,C 15) -110.69 0.000010 0.72 -109.97 219. D(H 33,C 9,C 8,C 6) 68.10 -0.000003 -0.13 67.97 220. D(C 10,C 9,C 8,H 45) -44.87 -0.000028 -0.49 -45.35 221. D(C 10,C 9,C 8,C 15) 10.58 0.000007 0.76 11.33 222. D(C 10,C 9,C 8,C 6) -170.63 -0.000005 -0.09 -170.73 223. D(H 35,C 10,C 9,H 33) -164.41 -0.000008 0.25 -164.15 224. D(H 35,C 10,C 9,C 8) 78.34 -0.000009 0.15 78.49 225. D(C 11,C 10,C 9,H 34) -169.44 0.000003 0.25 -169.19 226. D(C 11,C 10,C 9,H 33) 73.55 -0.000007 0.21 73.76 227. D(C 11,C 10,C 9,C 8) -43.70 -0.000008 0.11 -43.60 228. D(H 35,C 10,C 9,H 34) -47.40 0.000001 0.29 -47.11 229. D(H 37,C 11,C 10,H 35) -179.85 -0.000003 -0.25 -180.10 230. D(H 37,C 11,C 10,C 9) -58.47 -0.000000 -0.19 -58.65 231. D(H 37,C 11,C 10,H 36) 62.57 0.000001 -0.19 62.37 232. D(C 12,C 11,C 10,H 36) -176.36 0.000005 -0.19 -176.56 233. D(C 12,C 11,C 10,H 35) -58.78 0.000001 -0.25 -59.03 234. D(C 12,C 11,C 10,C 9) 62.60 0.000003 -0.19 62.42 235. D(C 14,C 12,C 11,H 38) -47.32 -0.000001 -0.54 -47.85 236. D(C 14,C 12,C 11,H 37) -162.91 -0.000009 -0.52 -163.43 237. D(C 14,C 12,C 11,C 10) 75.97 -0.000009 -0.55 75.42 238. D(C 13,C 12,C 11,H 38) 71.68 0.000010 -0.54 71.14 239. D(C 13,C 12,C 11,H 37) -43.91 0.000002 -0.52 -44.43 240. D(C 13,C 12,C 11,C 10) -165.03 0.000002 -0.56 -165.59 241. D(H 40,C 13,C 12,C 15) -54.48 0.000007 -0.09 -54.57 242. D(H 40,C 13,C 12,C 14) -173.72 -0.000009 -0.04 -173.76 243. D(H 40,C 13,C 12,C 11) 66.09 0.000012 -0.09 66.00 244. D(H 39,C 13,C 12,C 15) 68.68 0.000003 -0.06 68.62 245. D(H 39,C 13,C 12,C 14) -50.55 -0.000013 -0.01 -50.57 246. D(H 39,C 13,C 12,C 11) -170.74 0.000008 -0.05 -170.80 247. D(H 43,C 14,C 12,C 15) 66.42 0.000006 -0.24 66.19 248. D(H 43,C 14,C 12,C 13) -174.17 0.000002 -0.25 -174.43 249. D(H 43,C 14,C 12,C 11) -55.72 0.000011 -0.22 -55.94 250. D(H 42,C 14,C 12,C 15) -55.21 0.000002 -0.28 -55.49 251. D(H 42,C 14,C 12,C 13) 64.19 -0.000002 -0.29 63.90 252. D(H 42,C 14,C 12,C 11) -177.36 0.000007 -0.26 -177.62 253. D(C 16,C 15,C 12,C 14) 79.88 0.000018 -0.09 79.79 254. D(C 16,C 15,C 12,C 13) -39.14 -0.000001 -0.05 -39.18 255. D(C 8,C 15,C 12,C 14) -110.97 0.000036 1.37 -109.60 256. D(C 8,C 15,C 12,C 13) 130.01 0.000018 1.42 131.43 257. D(C 8,C 15,C 12,C 11) 11.16 0.000008 1.39 12.55 258. D(C 16,C 15,C 8,H 45) -96.54 0.000000 0.70 -95.84 259. D(C 16,C 15,C 8,C 9) 174.85 0.000008 -0.05 174.80 260. D(C 16,C 15,C 8,C 6) -3.94 0.000020 0.80 -3.14 261. D(C 16,C 15,C 12,C 11) -157.99 -0.000011 -0.08 -158.07 262. D(C 12,C 15,C 8,H 45) 94.78 -0.000014 -0.82 93.96 263. D(C 12,C 15,C 8,C 9) 6.17 -0.000007 -1.57 4.60 264. D(C 12,C 15,C 8,C 6) -172.62 0.000006 -0.72 -173.34 265. D(H 46,C 16,C 15,H 45) 74.40 0.000015 0.10 74.50 266. D(H 46,C 16,C 15,C 12) -45.82 -0.000002 -0.04 -45.85 267. D(H 46,C 16,C 15,C 8) 144.83 -0.000021 -1.46 143.37 268. D(C 17,C 16,C 15,H 45) -52.15 0.000001 -0.05 -52.20 269. D(C 17,C 16,C 15,C 12) -172.37 -0.000016 -0.19 -172.56 270. D(C 17,C 16,C 15,C 8) 18.28 -0.000035 -1.61 16.67 271. D(H 48,C 17,C 16,H 47) 5.89 0.000011 1.41 7.30 272. D(H 48,C 17,C 16,H 46) 121.89 0.000015 1.38 123.26 273. D(H 48,C 17,C 16,C 15) -113.57 0.000015 1.51 -112.05 274. D(C 18,C 17,C 16,H 47) 127.74 0.000019 1.43 129.17 275. D(C 18,C 17,C 16,H 46) -116.27 0.000022 1.40 -114.86 276. D(C 18,C 17,C 16,C 15) 8.28 0.000023 1.54 9.82 277. D(C 19,C 18,C 17,H 49) 64.63 -0.000007 -0.73 63.90 278. D(C 19,C 18,C 17,H 48) -50.22 0.000018 -0.81 -51.03 279. D(C 19,C 18,C 17,C 16) -172.59 0.000002 -0.85 -173.44 280. D(C 6,C 18,C 17,H 49) -169.77 -0.000006 -0.68 -170.45 281. D(C 6,C 18,C 17,H 48) 75.38 0.000019 -0.76 74.62 282. D(C 6,C 18,C 17,C 16) -46.99 0.000003 -0.80 -47.79 283. D(C 19,C 18,C 6,C 8) -175.45 -0.000029 0.03 -175.41 284. D(C 19,C 18,C 6,C 7) 70.24 0.000012 -0.22 70.01 285. D(C 19,C 18,C 6,C 5) -52.22 0.000001 -0.20 -52.41 286. D(C 17,C 18,C 6,C 8) 59.90 -0.000009 -0.03 59.86 287. D(C 17,C 18,C 6,C 7) -54.42 0.000032 -0.29 -54.71 288. D(C 17,C 18,C 6,C 5) -176.87 0.000021 -0.26 -177.14 289. D(C 2,C 19,C 18,H 50) -61.82 0.000001 0.08 -61.74 290. D(C 2,C 19,C 18,C 17) 179.74 -0.000004 0.11 179.86 291. D(C 2,C 19,C 18,C 6) 54.47 0.000006 0.12 54.59 292. D(H 51,C 19,C 2,C 4) 69.02 0.000000 0.07 69.09 293. D(H 51,C 19,C 2,C 3) -169.06 -0.000001 0.06 -169.01 294. D(H 51,C 19,C 2,C 1) -52.07 -0.000003 0.05 -52.02 295. D(C 18,C 19,C 2,C 4) -53.44 0.000002 0.06 -53.37 296. D(C 18,C 19,C 2,C 3) 68.47 0.000001 0.06 68.53 297. D(H 51,C 19,C 18,C 6) -67.76 0.000005 0.12 -67.64 298. D(C 18,C 19,C 2,C 1) -174.53 -0.000001 0.05 -174.49 299. D(H 51,C 19,C 18,H 50) 175.95 -0.000000 0.08 176.03 300. D(H 51,C 19,C 18,C 17) 57.51 -0.000005 0.11 57.63 301. D(C 8,H 45,C 15,C 16) 116.01 0.000003 -0.04 115.97 302. D(C 8,H 45,C 15,C 12) -118.24 -0.000010 0.11 -118.13 303. D(C 15,H 45,C 8,C 9) 115.92 0.000005 -0.04 115.88 304. D(C 15,H 45,C 8,C 6) -112.79 0.000000 -0.30 -113.09 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 8.504 %) Internal coordinates : 0.000 s ( 0.175 %) B/P matrices and projection : 0.012 s (44.176 %) Hessian update/contruction : 0.002 s ( 6.446 %) Making the step : 0.007 s (26.481 %) Converting the step to Cartesian: 0.001 s ( 2.847 %) Storing new data : 0.000 s ( 0.167 %) Checking convergence : 0.000 s ( 0.167 %) Final printing : 0.003 s (11.025 %) Total time : 0.026 s Time for energy+gradient : 83.090 s Time for complete geometry iter : 83.317 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 49 * ************************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.423995 -0.171075 -1.615684 C 4.560985 -1.022282 -1.064709 C 3.301331 -0.680434 -0.297906 C 3.492564 -1.187352 1.142083 C 3.012346 0.825753 -0.317574 C 1.657679 1.186340 0.291664 C 0.482201 0.469107 -0.403288 C 0.284084 1.024161 -1.835236 C -0.846568 0.744411 0.283130 C -1.021821 2.017414 1.057250 C -2.296949 2.098920 1.884083 C -3.478040 1.586281 1.079183 C -3.334345 0.105820 0.690593 C -4.372663 -0.200399 -0.401762 C -3.605569 -0.804282 1.901292 C -1.914180 -0.182012 0.147375 C -1.769305 -1.408409 -0.731630 C -0.346313 -1.819484 -1.141514 C 0.749925 -1.059385 -0.404284 C 2.124235 -1.405917 -0.979555 H 5.295084 0.912438 -1.569435 H 6.311005 -0.536405 -2.135285 H 4.762010 -2.098130 -1.140456 H 3.718137 -2.263933 1.143540 H 2.604036 -1.034031 1.772247 H 4.337105 -0.667931 1.616587 H 3.802047 1.364439 0.227856 H 3.055598 1.186379 -1.357850 H 1.520962 2.276250 0.230853 H 1.657737 0.923938 1.362884 H 0.212021 2.120978 -1.820701 H -0.621190 0.627838 -2.316338 H 1.143251 0.756546 -2.463455 H -1.006001 2.803797 0.278231 H -0.130457 2.199374 1.670305 H -2.174770 1.515776 2.810923 H -2.456723 3.138454 2.197560 H -3.576241 2.189045 0.160210 H -4.417479 1.709027 1.636747 H -4.449261 -1.272534 -0.623993 H -4.158730 0.344356 -1.333226 H -5.355765 0.132707 -0.041226 H -3.466157 -1.866137 1.652556 H -2.954860 -0.563597 2.755146 H -4.647011 -0.675790 2.227188 H -1.160020 -0.324765 1.141437 H -2.302530 -2.233486 -0.238488 H -2.367859 -1.180228 -1.626334 H -0.214627 -1.665850 -2.222177 H -0.211558 -2.896242 -0.972927 H 0.743648 -1.372785 0.657212 H 2.137136 -1.170276 -2.057134 H 2.267871 -2.496397 -0.905967 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.249865 -0.323286 -3.053200 1 C 6.0000 0 12.011 8.619013 -1.931833 -2.012009 2 C 6.0000 0 12.011 6.238611 -1.285833 -0.562961 3 C 6.0000 0 12.011 6.599989 -2.243771 2.158224 4 C 6.0000 0 12.011 5.692510 1.560447 -0.600128 5 C 6.0000 0 12.011 3.132560 2.241857 0.551165 6 C 6.0000 0 12.011 0.911228 0.886485 -0.762105 7 C 6.0000 0 12.011 0.536841 1.935384 -3.468094 8 C 6.0000 0 12.011 -1.599782 1.406733 0.535038 9 C 6.0000 0 12.011 -1.930962 3.812360 1.997913 10 C 6.0000 0 12.011 -4.340604 3.966385 3.560400 11 C 6.0000 0 12.011 -6.572543 2.997638 2.039361 12 C 6.0000 0 12.011 -6.300999 0.199970 1.305032 13 C 6.0000 0 12.011 -8.263136 -0.378700 -0.759220 14 C 6.0000 0 12.011 -6.813538 -1.519873 3.592922 15 C 6.0000 0 12.011 -3.617276 -0.343952 0.278498 16 C 6.0000 0 12.011 -3.343502 -2.661508 -1.382580 17 C 6.0000 0 12.011 -0.654436 -3.438326 -2.157148 18 C 6.0000 0 12.011 1.417153 -2.001948 -0.763986 19 C 6.0000 0 12.011 4.014222 -2.656798 -1.851090 20 H 1.0000 0 1.008 10.006258 1.724259 -2.965802 21 H 1.0000 0 1.008 11.926071 -1.013658 -4.035103 22 H 1.0000 0 1.008 8.998895 -3.964891 -2.155149 23 H 1.0000 0 1.008 7.026261 -4.278213 2.160977 24 H 1.0000 0 1.008 4.920915 -1.954036 3.349062 25 H 1.0000 0 1.008 8.195940 -1.262207 3.054907 26 H 1.0000 0 1.008 7.184827 2.578416 0.430585 27 H 1.0000 0 1.008 5.774244 2.241931 -2.565966 28 H 1.0000 0 1.008 2.874202 4.301489 0.436249 29 H 1.0000 0 1.008 3.132669 1.745991 2.575477 30 H 1.0000 0 1.008 0.400661 4.008068 -3.440626 31 H 1.0000 0 1.008 -1.173880 1.186442 -4.377245 32 H 1.0000 0 1.008 2.160431 1.429665 -4.655255 33 H 1.0000 0 1.008 -1.901067 5.298408 0.525780 34 H 1.0000 0 1.008 -0.246528 4.156215 3.156419 35 H 1.0000 0 1.008 -4.109720 2.864402 5.311874 36 H 1.0000 0 1.008 -4.642533 5.930819 4.152787 37 H 1.0000 0 1.008 -6.758115 4.136695 0.302752 38 H 1.0000 0 1.008 -8.347826 3.229593 3.093004 39 H 1.0000 0 1.008 -8.407885 -2.404741 -1.179176 40 H 1.0000 0 1.008 -7.858860 0.650739 -2.519433 41 H 1.0000 0 1.008 -10.120930 0.250779 -0.077905 42 H 1.0000 0 1.008 -6.550087 -3.526487 3.122878 43 H 1.0000 0 1.008 -5.583877 -1.065044 5.206471 44 H 1.0000 0 1.008 -8.781579 -1.277058 4.208776 45 H 1.0000 0 1.008 -2.192120 -0.613717 2.157004 46 H 1.0000 0 1.008 -4.351152 -4.220677 -0.450676 47 H 1.0000 0 1.008 -4.474604 -2.230308 -3.073327 48 H 1.0000 0 1.008 -0.405587 -3.148000 -4.199306 49 H 1.0000 0 1.008 -0.399786 -5.473105 -1.838566 50 H 1.0000 0 1.008 1.405291 -2.594188 1.241951 51 H 1.0000 0 1.008 4.038602 -2.211501 -3.887421 52 H 1.0000 0 1.008 4.285655 -4.717507 -1.712030 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331507126257 0.00000000 0.00000000 C 2 1 0 1.513795386743 127.19826974 0.00000000 C 3 2 1 1.538540242000 107.23341519 243.60219144 C 3 2 1 1.533785254740 111.84176614 5.55643575 C 5 3 2 1.528501404234 113.17478673 172.61725172 C 6 5 3 1.542442996435 112.71432256 302.78809991 C 7 6 5 1.548486076318 110.33265036 290.63363049 C 7 6 5 1.520719944641 112.23119646 175.24275973 C 9 7 6 1.500170750688 119.24978280 26.47918611 C 10 9 7 1.521921586738 115.06642468 189.27395314 C 11 10 9 1.518433067386 110.22059946 316.40482464 C 12 11 10 1.537341231024 112.73090628 62.41574486 C 13 12 11 1.537892793538 107.94965844 194.41398099 C 13 12 11 1.538713494300 110.74602339 75.41717072 C 9 7 6 1.420029605296 119.71377849 204.44933844 C 16 9 7 1.515813267193 120.75816111 356.86203949 C 17 16 9 1.536845392784 117.35896475 16.66516979 C 18 17 16 1.524137382801 113.80140490 9.81849982 C 19 18 17 1.529623523692 110.56841550 186.55811624 H 1 2 3 1.092135288860 122.69767581 359.60346607 H 1 2 3 1.090979712575 120.66216376 179.09443773 H 2 1 3 1.097085576574 118.65747215 181.14112354 H 4 3 2 1.099959299507 110.43878609 303.53713199 H 4 3 2 1.100043299439 112.94468361 183.07755740 H 4 3 2 1.099182624199 110.11098825 62.37734496 H 5 3 2 1.100592291294 109.82198062 294.46712748 H 5 3 2 1.101860745932 109.03280607 50.48530959 H 6 5 3 1.100133451145 108.77325905 180.59310220 H 6 5 3 1.102889607887 109.32739262 64.28874295 H 8 7 6 1.099278076173 110.72031910 308.24353367 H 8 7 6 1.099114987722 112.38960145 187.17188811 H 8 7 6 1.097471711418 109.98511169 67.01777424 H 10 9 7 1.107031490435 103.76800238 67.97396936 H 10 9 7 1.097030660096 109.52374022 315.94506169 H 11 10 9 1.101824531375 109.61825510 78.49088744 H 11 10 9 1.097463565598 109.14057680 194.28883032 H 12 11 10 1.103394656978 109.04334493 301.34614447 H 12 11 10 1.099313164289 110.98738246 184.23259650 H 14 13 12 1.097600591011 112.67021027 189.20093816 H 14 13 12 1.100069157909 111.80981086 66.00500756 H 14 13 12 1.098833995889 108.09740714 307.79921438 H 15 13 12 1.099472872081 111.76968019 182.38414693 H 15 13 12 1.100189611792 112.14831425 304.06060689 H 15 13 12 1.098781266986 109.34601626 63.51331401 H 16 9 7 1.255904331844 63.06514091 92.70362647 H 17 16 9 1.099213296616 107.50396144 143.37053377 H 17 16 9 1.100376582075 104.58048716 254.47079430 H 18 17 16 1.099444665095 109.61346606 247.94754334 H 18 17 16 1.098175394717 109.56874526 132.19491953 H 19 18 17 1.106812104840 108.57875279 68.78216133 H 20 19 18 1.103118698264 109.23806756 57.62561302 H 20 19 18 1.102358575914 108.42536486 302.58490139 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.516183813989 0.00000000 0.00000000 C 2 1 0 2.860658703738 127.19826974 0.00000000 C 3 2 1 2.907419703396 107.23341519 243.60219144 C 3 2 1 2.898434079705 111.84176614 5.55643575 C 5 3 2 2.888449049316 113.17478673 172.61725172 C 6 5 3 2.914794840447 112.71432256 302.78809991 C 7 6 5 2.926214606432 110.33265036 290.63363049 C 7 6 5 2.873744221763 112.23119646 175.24275973 C 9 7 6 2.834911872919 119.24978280 26.47918611 C 10 9 7 2.876014996237 115.06642468 189.27395314 C 11 10 9 2.869422650049 110.22059946 316.40482464 C 12 11 10 2.905153901021 112.73090628 62.41574486 C 13 12 11 2.906196203118 107.94965844 194.41398099 C 13 12 11 2.907747102796 110.74602339 75.41717072 C 9 7 6 2.683467056069 119.71377849 204.44933844 C 16 9 7 2.864471945160 120.75816111 356.86203949 C 17 16 9 2.904216902541 117.35896475 16.66516979 C 18 17 16 2.880202243966 113.80140490 9.81849982 C 19 18 17 2.890569547782 110.56841550 186.55811624 H 1 2 3 2.063836597136 122.69767581 359.60346607 H 1 2 3 2.061652874430 120.66216376 179.09443773 H 2 1 3 2.073191285199 118.65747215 181.14112354 H 4 3 2 2.078621834529 110.43878609 303.53713199 H 4 3 2 2.078780571396 112.94468361 183.07755740 H 4 3 2 2.077154130900 110.11098825 62.37734496 H 5 3 2 2.079818015650 109.82198062 294.46712748 H 5 3 2 2.082215047530 109.03280607 50.48530959 H 6 5 3 2.078950933429 108.77325905 180.59310220 H 6 5 3 2.084159314855 109.32739262 64.28874295 H 8 7 6 2.077334508990 110.72031910 308.24353367 H 8 7 6 2.077026316483 112.38960145 187.17188811 H 8 7 6 2.073920974305 109.98511169 67.01777424 H 10 9 7 2.091986338548 103.76800238 67.97396936 H 10 9 7 2.073087508096 109.52374022 315.94506169 H 11 10 9 2.082146611935 109.61825510 78.49088744 H 11 10 9 2.073905580937 109.14057680 194.28883032 H 12 11 10 2.085113719320 109.04334493 301.34614447 H 12 11 10 2.077400815921 110.98738246 184.23259650 H 14 13 12 2.074164521442 112.67021027 189.20093816 H 14 13 12 2.078829436822 111.80981086 66.00500756 H 14 13 12 2.076495318872 108.09740714 307.79921438 H 15 13 12 2.077702619909 111.76968019 182.38414693 H 15 13 12 2.079057061673 112.14831425 304.06060689 H 15 13 12 2.076395675686 109.34601626 63.51331401 H 16 9 7 2.373315237591 63.06514091 92.70362647 H 17 16 9 2.077212093369 107.50396144 143.37053377 H 17 16 9 2.079410384303 104.58048716 254.47079430 H 18 17 16 2.077649316431 109.61346606 247.94754334 H 18 17 16 2.075250743027 109.56874526 132.19491953 H 19 18 17 2.091571759857 108.57875279 68.78216133 H 20 19 18 2.084592232926 109.23806756 57.62561302 H 20 19 18 2.083155809857 108.42536486 302.58490139 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19196 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43641 la=0 lb=0: 6678 shell pairs la=1 lb=0: 7316 shell pairs la=1 lb=1: 2056 shell pairs la=2 lb=0: 1946 shell pairs la=2 lb=1: 1058 shell pairs la=2 lb=2: 142 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1737.531141636099 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.648e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.034 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554390 Total number of batches ... 8688 Average number of points per batch ... 63 Average number of grid points per atom ... 10460 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57788 Total number of batches ... 483 Average number of points per batch ... 119 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124906 Total number of batches ... 1003 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243057 Total number of batches ... 1927 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.7 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.2 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7749729125068825 0.00e+00 5.56e-05 2.05e-03 4.91e-03 0.700 5.5 2 -780.7751522183732504 -1.79e-04 4.93e-05 1.68e-03 3.96e-03 0.700 2.1 ***Turning on AO-DIIS*** *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 3 -780.7752998712219323 -1.48e-04 1.44e-04 4.98e-03 3.07e-03 2.1 *** Restarting incremental Fock matrix formation *** 4 -780.7757250300571741 -4.25e-04 2.81e-05 1.05e-03 3.43e-04 5.5 5 -780.7757329900316563 -7.96e-06 2.17e-05 1.03e-03 1.38e-04 3.5 6 -780.7757342970919581 -1.31e-06 7.80e-06 3.26e-04 7.94e-05 3.4 7 -780.7757348560724040 -5.59e-07 1.55e-06 7.97e-05 5.95e-06 3.0 8 -780.7757348590278070 -2.96e-09 7.34e-07 3.73e-05 5.66e-06 2.5 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.718 sec) Old exchange energy : -62.124642226 Eh New exchange energy : -62.124656133 Eh Exchange energy change after final integration : -0.000013907 Eh Total energy after final integration : -780.775748766 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77574876586573 Eh -21245.98825 eV Components: Nuclear Repulsion : 1737.53114163609939 Eh 47280.62606 eV Electronic Energy : -2518.30687649512720 Eh -68526.61394 eV One Electron Energy: -4484.04560375814162 Eh -122017.08411 eV Two Electron Energy: 1965.73872726301443 Eh 53490.47017 eV Virial components: Potential Energy : -1551.96840801922622 Eh -42231.20738 eV Kinetic Energy : 771.19265925336049 Eh 20985.21913 eV Virial Ratio : 2.01242632356198 DFT components: N(Alpha) : 75.999994586994 electrons N(Beta) : 75.999994586994 electrons N(Total) : 151.999989173988 electrons E(XC) : -58.015526961558 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.9554e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.7337e-05 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.3449e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 3.0678e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 5.6569e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.5470e-05 Tolerance : 1.0000e-05 Total SCF time: 0 days 0 hours 0 min 37 sec Finished LeanSCF after 41.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 107.8 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... NO ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1599, 0.0089, -0.0545) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Property integrals calculated in 0.0 sec Maximum memory used throughout the entire PROPINT-calculation: 34.1 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.775748765866 ------------------------- -------------------- ************************************************************ * Program running with 16 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 ( 0.7 sec) COSX-gradient ... done ( 16.9 sec) XC gradient ... done ( 5.1 sec) ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000000574 0.000002504 0.000001222 2 C : 0.000002077 0.000000772 0.000000914 3 C : -0.000000153 0.000002732 0.000001165 4 C : 0.000000933 0.000002552 0.000001389 5 C : 0.000001689 0.000001185 -0.000003704 6 C : -0.000006757 0.000001668 -0.000003015 7 C : -0.000003083 0.000007136 -0.000009206 8 C : 0.000000005 -0.000002693 -0.000003486 9 C : 0.000019243 0.000027409 -0.000012535 10 C : -0.000007367 0.000003471 -0.000009039 11 C : 0.000000603 0.000002582 -0.000005933 12 C : -0.000000643 0.000005291 -0.000000337 13 C : -0.000001073 0.000008717 -0.000020267 14 C : 0.000000491 -0.000003208 -0.000001605 15 C : 0.000002730 -0.000001099 0.000003171 16 C : -0.000013954 -0.000008543 -0.000019144 17 C : -0.000002736 0.000003637 -0.000000568 18 C : 0.000000431 -0.000000713 -0.000000686 19 C : 0.000000101 0.000001006 -0.000000935 20 C : -0.000000037 0.000004222 0.000000787 21 H : -0.000000429 0.000000079 -0.000000127 22 H : 0.000000356 -0.000000055 0.000001481 23 H : 0.000000839 0.000000752 0.000002907 24 H : 0.000001248 0.000001317 0.000003138 25 H : -0.000002012 0.000003989 0.000001852 26 H : 0.000000509 0.000004208 0.000001369 27 H : -0.000000110 0.000002434 -0.000001521 28 H : -0.000001277 -0.000000619 0.000002011 29 H : 0.000000171 -0.000000768 -0.000001407 30 H : 0.000000448 0.000002480 0.000001160 31 H : -0.000000400 -0.000003619 -0.000002480 32 H : 0.000005703 0.000001522 -0.000001274 33 H : -0.000002915 -0.000001483 0.000001463 34 H : -0.000000488 -0.000002500 -0.000000652 35 H : -0.000000405 0.000000459 -0.000004002 36 H : -0.000001138 0.000001471 0.000001216 37 H : -0.000001738 -0.000000968 -0.000004336 38 H : -0.000000899 -0.000002483 -0.000000841 39 H : -0.000002504 -0.000000057 -0.000002732 40 H : 0.000002167 -0.000004522 0.000000491 41 H : 0.000000292 -0.000004904 0.000001652 42 H : -0.000000292 -0.000003062 -0.000001143 43 H : 0.000000589 -0.000003545 0.000000967 44 H : 0.000002132 0.000001701 0.000005535 45 H : -0.000003169 0.000000828 0.000001480 46 H : 0.000009729 -0.000034656 0.000049352 47 H : -0.000001850 -0.000004622 0.000004323 48 H : -0.000001725 -0.000004648 0.000002555 49 H : 0.000000276 -0.000002453 0.000004876 50 H : 0.000000381 -0.000002623 0.000003682 51 H : 0.000000039 0.000000695 0.000003171 52 H : 0.000001158 -0.000001270 0.000004480 53 H : 0.000002241 -0.000001710 0.000003168 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0004150701 -0.0002498594 0.0003970314 Norm of the Cartesian gradient ... 0.0000850653 RMS gradient ... 0.0000067461 MAX gradient ... 0.0000493516 ------- TIMINGS ------- Total SCF gradient time .... 22.812 sec Densities .... 0.002 sec ( 0.0%) One electron gradient .... 0.149 sec ( 0.7%) RI-J Coulomb gradient .... 0.682 sec ( 3.0%) COSX gradient .... 16.864 sec ( 73.9%) XC gradient .... 5.115 sec ( 22.4%) Maximum memory used throughout the entire SCFGRAD-calculation: 109.3 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ Reading the OPT-File .... done Getting information on internals .... done Copying old internal coords+grads .... done Making the new internal coordinates .... (2022 redundants) done Validating the new internal coordinates .... (2022 redundants) done Calculating the B-matrix .... done Calculating the G,G- and P matrices .... done Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 53 Number of internal coordinates .... 304 Current Energy .... -780.775748766 Eh Current gradient norm .... 0.000085065 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.467 Updating the Hessian (Bofill) .... done Diagonalizing the Hessian .... done Dimension of the hessian .... 304 Lowest eigenvalues of the Hessian: -0.001011211 0.001355757 0.002512443 0.003000559 0.003423896 Hessian has 1 negative eigenvalues Taking P-RFO step Searching for lambda that maximizes along the lowest mode TS mode is mode number 0 with eigenvalue -0.00101121 and components: 1. -0.00019985 2. 0.00013455 3. -0.00028704 4. -0.00066779 5. -0.00113676 6. -0.00109647 7. 0.01490241 8. -0.03842027 9. -0.03432004 10. -0.00183407 11. -0.00039493 12. -0.00043558 13. -0.00336462 14. -0.00613455 15. 0.02096378 16. 0.02618307 17. 0.02288646 18. 0.00458715 19. 0.00402193 20. 0.00733182 21. 0.00164638 22. -0.00113461 23. 0.00001900 24. 0.00000176 25. -0.00009394 26. -0.00013419 27. 0.00011537 28. 0.00009041 29. -0.00012059 30. 0.00011849 31. 0.00057669 32. -0.00165324 33. -0.00063767 34. -0.00089054 35. 0.00032148 36. 0.00736069 37. 0.00272195 38. 0.00090390 39. -0.00035612 40. 0.00050940 41. -0.00016162 42. 0.00022243 43. 0.00060933 44. 0.00069293 45. 0.00107279 46. 0.00099655 47. 0.00011907 48. -0.21816009 49. 0.41829998 50. -0.00260243 51. -0.00353839 52. 0.00018993 53. 0.00005884 54. -0.00194702 55. 0.00008553 56. 0.00014534 57. -0.00019178 58. -0.00014110 59. 0.00033279 60. 0.00000436 61. -0.00013395 62. 0.00015880 63. -0.00302004 64. 0.00198933 65. -0.00064944 66. 0.00112527 67. 0.00152287 68. -0.00097194 69. 0.00075350 70. -0.00013598 71. -0.00160084 72. -0.00067609 73. 0.00079761 74. 0.00080317 75. -0.00091261 76. 0.00112322 77. -0.00529034 78. 0.00139587 79. 0.00358663 80. 0.00046762 81. 0.00011076 82. 0.00179929 83. 0.00429758 84. -0.00671578 85. -0.00084684 86. 0.00128714 87. 0.01217581 88. -0.00842049 89. 0.00360420 90. -0.02736209 91. 0.01928851 92. -0.00076839 93. 0.00460585 94. -0.01845253 95. 0.00534112 96. 0.00743019 97. 0.00095531 98. 0.00036863 99. -0.00033805 100. -0.17060073 101. -0.00742700 102. 0.04285113 103. 0.01277677 104. -0.00900855 105. 0.00703714 106. 0.01791611 107. -0.01711353 108. 0.00446723 109. 0.00307011 110. -0.02031358 111. -0.00711606 112. 0.00601881 113. 0.00271039 114. 0.00003425 115. 0.00265150 116. -0.00402884 117. -0.00079576 118. -0.00130988 119. 0.00363859 120. 0.00168549 121. 0.00300558 122. -0.00617833 123. -0.00298471 124. -0.00484919 125. 0.00096280 126. 0.00285232 127. 0.00208623 128. 0.00197590 129. -0.00107037 130. 0.00071696 131. 0.00455649 132. -0.00236704 133. -0.00076880 134. -0.00092120 135. -0.00064853 136. -0.00115467 137. 0.00925725 138. -0.00354375 139. 0.00022721 140. -0.00419446 141. -0.01909156 142. -0.01170681 143. -0.01042419 144. 0.23583282 145. -0.02018041 146. -0.00392111 147. 0.01037043 148. -0.01788155 149. -0.00373208 150. 0.02749014 151. -0.00855470 152. -0.00256471 153. 0.00954960 154. -0.00883676 155. 0.01277519 156. -0.00604843 157. 0.00007007 158. -0.00833139 159. 0.00797736 160. 0.00359458 161. 0.00507166 162. -0.00533078 163. -0.00721731 164. -0.00375557 165. -0.00149708 166. -0.00474714 167. 0.00167435 168. -0.00164141 169. -0.00315395 170. 0.00862903 171. -0.06523210 172. -0.00045808 173. 0.00145023 174. -0.00047617 175. 0.00146832 176. -0.00885597 177. -0.00418445 178. -0.01073897 179. -0.00603824 180. -0.00700218 181. 0.01028134 182. 0.00880837 183. 0.00682315 184. 0.00797434 185. 0.00995955 186. 0.00829612 187. 0.01087676 188. 0.01118722 189. 0.00972565 190. 0.00737774 191. 0.01468624 192. 0.01353512 193. -0.00908891 194. -0.00706768 195. -0.00469920 196. -0.00951211 197. -0.00267798 198. -0.00512240 199. 0.01303615 200. -0.00173163 201. -0.00967243 202. -0.00285653 203. 0.02097695 204. 0.01985205 205. 0.01098883 206. 0.00436870 207. 0.00779259 208. 0.02365953 209. -0.00487811 210. 0.01703940 211. 0.01291965 212. 0.00524651 213. -0.10197086 214. -0.12483969 215. -0.13251282 216. 0.03578848 217. 0.08536779 218. -0.11726828 219. 0.02241922 220. 0.07905460 221. -0.12358147 222. 0.01610602 223. -0.02848350 224. -0.00917800 225. -0.03258984 226. -0.02451509 227. -0.00520959 228. -0.03655825 229. 0.03351247 230. 0.02545161 231. 0.02470680 232. 0.02368771 233. 0.03249338 234. 0.02443252 235. 0.06984279 236. 0.06782985 237. 0.07407734 238. 0.06754444 239. 0.06553151 240. 0.07177899 241. 0.00540798 242. 0.00137689 243. 0.00665667 244. 0.00101157 245. -0.00301952 246. 0.00226026 247. 0.01846823 248. 0.02364939 249. 0.01716346 250. 0.02594251 251. 0.03112368 252. 0.02463775 253. 0.03376084 254. 0.02907920 255. -0.19990702 256. -0.20458866 257. -0.20165691 258. -0.11362753 259. -0.00559264 260. -0.14610266 261. 0.03201095 262. 0.12942331 263. 0.23745820 264. 0.09694818 265. -0.06806308 266. -0.03237504 267. 0.19542539 268. -0.04027695 269. -0.00458891 270. 0.22321152 271. -0.15436660 272. -0.14901838 273. -0.17522906 274. -0.16177641 275. -0.15642819 276. -0.18263887 277. 0.06986971 278. 0.07771689 279. 0.08642558 280. 0.06544567 281. 0.07329285 282. 0.08200154 283. -0.00492776 284. 0.03100112 285. 0.02909043 286. 0.00134160 287. 0.03727048 288. 0.03535979 289. -0.01251320 290. -0.01671821 291. -0.01887353 292. -0.00715538 293. -0.00570910 294. -0.00408551 295. -0.00861936 296. -0.00717307 297. -0.01955571 298. -0.00554949 299. -0.01319538 300. -0.01740039 301. 0.01247816 302. -0.01989170 303. -0.00251871 304. 0.03970213 Lambda that maximizes along the TS mode: 0.00000007 Searching for lambda that minimizes along all other modes In cycle 1: lambdaN = -0.00000008 step = 0.00000008 In cycle 2: lambdaN = -0.00000008 step = 0.00000000 Lambda that minimizes along all other modes: -0.00000008 The final length of the internal step .... 0.0101 Converting the step to Cartesian space: Initial RMS(Int)= 0.0005785663 Transforming coordinates: Iter 0: RMS(Cart)= 0.0018862663 RMS(Int)= 0.0005785339 done Storing new coordinates .... done The predicted energy change is .... -0.000000003 Previously predicted energy change .... 0.000006020 Actually observed energy change .... 0.000005367 Ratio of predicted to observed change .... 0.891477570 New trust radius .... 0.311111111 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- Energy change 0.0000053671 0.0000050000 NO RMS gradient 0.0000032768 0.0001000000 YES MAX gradient 0.0000319953 0.0003000000 YES RMS step 0.0005785663 0.0020000000 YES MAX step 0.0026006686 0.0040000000 YES ........................................................ Max(Bonds) 0.0010 Max(Angles) 0.07 Max(Dihed) 0.15 Max(Improp) 0.00 --------------------------------------------------------------------- Everything but the energy has converged. However, the energy appears to be close enough to convergence to make sure that the final evaluation at the new geometry represents the equilibrium energy. Convergence will therefore be signaled now ***********************HURRAY******************** *** THE OPTIMIZATION HAS CONVERGED *** ************************************************* --------------------------------------------------------------------------- Redundant Internal Coordinates --- Optimized Parameters --- (Angstroem and degrees) Definition OldVal dE/dq Step FinalVal comp.(TS mode) ---------------------------------------------------------------------------- 1. B(C 1,C 0) 1.3315 -0.000000 -0.0000 1.3315 2. B(C 2,C 1) 1.5138 0.000001 -0.0000 1.5138 3. B(C 3,C 2) 1.5385 0.000000 -0.0000 1.5385 4. B(C 4,C 2) 1.5338 -0.000000 0.0000 1.5338 5. B(C 5,C 4) 1.5285 0.000000 -0.0000 1.5285 6. B(C 6,C 5) 1.5424 -0.000002 -0.0000 1.5424 7. B(C 7,C 6) 1.5485 0.000001 0.0000 1.5485 8. B(C 8,C 6) 1.5207 -0.000005 -0.0001 1.5206 9. B(C 9,C 8) 1.5002 -0.000003 -0.0001 1.5001 10. B(C 10,C 9) 1.5219 -0.000001 -0.0000 1.5219 11. B(C 11,C 10) 1.5184 0.000001 0.0000 1.5184 12. B(C 12,C 11) 1.5373 0.000004 -0.0000 1.5373 13. B(C 13,C 12) 1.5379 -0.000001 -0.0000 1.5379 14. B(C 14,C 12) 1.5387 0.000009 -0.0000 1.5387 15. B(C 15,C 8) 1.4200 0.000012 0.0000 1.4201 16. B(C 15,C 12) 1.5475 -0.000004 0.0001 1.5476 17. B(C 16,C 15) 1.5158 -0.000005 0.0001 1.5159 18. B(C 17,C 16) 1.5368 0.000001 0.0000 1.5369 19. B(C 18,C 17) 1.5241 0.000005 0.0000 1.5242 20. B(C 18,C 6) 1.5518 0.000001 0.0000 1.5518 21. B(C 19,C 18) 1.5296 0.000000 0.0000 1.5296 22. B(C 19,C 2) 1.5416 -0.000000 -0.0000 1.5416 23. B(H 20,C 0) 1.0921 -0.000001 0.0000 1.0921 24. B(H 21,C 0) 1.0910 0.000000 0.0000 1.0910 25. B(H 22,C 1) 1.0971 0.000000 -0.0000 1.0971 26. B(H 23,C 3) 1.1000 0.000002 -0.0000 1.1000 27. B(H 24,C 3) 1.1000 0.000002 -0.0000 1.1000 28. B(H 25,C 3) 1.0992 0.000000 -0.0000 1.0992 29. B(H 26,C 4) 1.1006 0.000000 -0.0000 1.1006 30. B(H 27,C 4) 1.1019 -0.000003 0.0000 1.1019 31. B(H 28,C 5) 1.1001 -0.000002 0.0000 1.1001 32. B(H 29,C 5) 1.1029 0.000002 -0.0000 1.1029 33. B(H 30,C 7) 1.0993 -0.000002 0.0000 1.0993 34. B(H 31,C 7) 1.0991 -0.000006 0.0000 1.0991 35. B(H 32,C 7) 1.0975 -0.000004 0.0000 1.0975 36. B(H 33,C 9) 1.1070 -0.000003 0.0000 1.1071 37. B(H 34,C 9) 1.0970 -0.000000 0.0000 1.0970 38. B(H 35,C 10) 1.1018 0.000003 0.0000 1.1018 39. B(H 36,C 10) 1.0975 -0.000002 0.0000 1.0975 40. B(H 37,C 11) 1.1034 -0.000002 0.0000 1.1034 41. B(H 38,C 11) 1.0993 0.000001 -0.0000 1.0993 42. B(H 39,C 13) 1.0976 0.000002 -0.0000 1.0976 43. B(H 40,C 13) 1.1001 -0.000003 0.0000 1.1001 44. B(H 41,C 13) 1.0988 -0.000000 0.0000 1.0988 45. B(H 42,C 14) 1.0995 0.000004 -0.0000 1.0995 46. B(H 43,C 14) 1.1002 0.000005 -0.0000 1.1002 47. B(H 44,C 14) 1.0988 0.000004 -0.0000 1.0988 48. B(H 45,C 15) 1.2559 0.000028 -0.0007 1.2552 49. B(H 45,C 8) 1.4064 0.000032 0.0010 1.4075 0.42 50. B(H 46,C 16) 1.0992 0.000005 -0.0000 1.0992 51. B(H 47,C 16) 1.1004 -0.000000 0.0000 1.1004 52. B(H 48,C 17) 1.0994 -0.000003 0.0000 1.0994 53. B(H 49,C 17) 1.0982 0.000001 -0.0000 1.0982 54. B(H 50,C 18) 1.1068 0.000002 -0.0000 1.1068 55. B(H 51,C 19) 1.1031 -0.000003 0.0000 1.1031 56. B(H 52,C 19) 1.1024 0.000002 -0.0000 1.1024 57. A(H 20,C 0,H 21) 116.64 0.000001 -0.00 116.64 58. A(C 1,C 0,H 21) 120.66 -0.000001 0.00 120.66 59. A(C 1,C 0,H 20) 122.70 0.000000 0.00 122.70 60. A(C 2,C 1,H 22) 114.14 -0.000000 0.00 114.14 61. A(C 0,C 1,C 2) 127.20 -0.000000 0.00 127.20 62. A(C 0,C 1,H 22) 118.66 0.000000 -0.00 118.66 63. A(C 4,C 2,C 19) 108.22 0.000001 -0.00 108.21 64. A(C 3,C 2,C 4) 111.04 0.000000 0.00 111.04 65. A(C 1,C 2,C 4) 111.84 -0.000001 -0.00 111.84 66. A(C 1,C 2,C 3) 107.23 0.000001 0.00 107.23 67. A(C 3,C 2,C 19) 110.71 -0.000002 0.00 110.72 68. A(C 1,C 2,C 19) 107.77 0.000001 -0.00 107.76 69. A(H 24,C 3,H 25) 107.91 0.000000 0.00 107.91 70. A(H 23,C 3,H 25) 107.72 0.000000 -0.00 107.72 71. A(H 23,C 3,H 24) 107.54 0.000000 -0.00 107.53 72. A(C 2,C 3,H 23) 110.44 0.000001 -0.00 110.44 73. A(C 2,C 3,H 25) 110.11 0.000000 0.00 110.11 74. A(C 2,C 3,H 24) 112.94 -0.000002 0.00 112.95 75. A(C 5,C 4,H 26) 108.84 0.000001 -0.00 108.84 76. A(C 2,C 4,H 27) 109.03 0.000002 0.00 109.03 77. A(C 2,C 4,C 5) 113.17 -0.000002 -0.00 113.17 78. A(C 2,C 4,H 26) 109.82 0.000000 0.00 109.82 79. A(C 5,C 4,H 27) 109.50 -0.000001 0.00 109.51 80. A(H 26,C 4,H 27) 106.23 0.000000 0.00 106.23 81. A(C 6,C 5,H 28) 109.94 0.000001 -0.00 109.94 82. A(C 4,C 5,C 6) 112.71 -0.000000 0.00 112.72 83. A(C 4,C 5,H 28) 108.77 0.000000 0.00 108.78 84. A(C 4,C 5,H 29) 109.33 -0.000001 -0.00 109.32 85. A(C 6,C 5,H 29) 109.09 0.000002 -0.00 109.09 86. A(H 28,C 5,H 29) 106.82 -0.000001 0.00 106.82 87. A(C 5,C 6,C 18) 109.08 0.000002 0.01 109.08 88. A(C 7,C 6,C 18) 112.00 0.000003 -0.00 111.99 89. A(C 8,C 6,C 18) 109.23 -0.000005 -0.00 109.23 90. A(C 7,C 6,C 8) 103.93 0.000005 -0.01 103.92 91. A(C 5,C 6,C 8) 112.23 -0.000002 0.01 112.24 92. A(C 5,C 6,C 7) 110.33 -0.000004 0.00 110.33 93. A(H 30,C 7,H 32) 107.59 -0.000001 0.00 107.59 94. A(C 6,C 7,H 32) 109.99 -0.000001 -0.00 109.98 95. A(H 30,C 7,H 31) 108.15 -0.000002 0.00 108.16 96. A(C 6,C 7,H 31) 112.39 0.000006 -0.00 112.39 97. A(C 6,C 7,H 30) 110.72 -0.000001 0.00 110.72 98. A(H 31,C 7,H 32) 107.84 -0.000001 0.00 107.84 99. A(C 6,C 8,C 15) 119.71 0.000001 -0.00 119.71 100. A(C 15,C 8,H 45) 52.76 0.000004 -0.05 52.70 101. A(C 9,C 8,H 45) 107.71 -0.000002 -0.01 107.70 102. A(C 6,C 8,H 45) 109.43 -0.000000 0.01 109.44 103. A(C 6,C 8,C 9) 119.25 0.000001 0.01 119.26 104. A(C 9,C 8,C 15) 121.00 -0.000002 -0.00 121.00 105. A(C 8,C 9,C 10) 115.07 0.000002 -0.00 115.06 106. A(C 10,C 9,H 34) 111.61 0.000002 0.01 111.62 107. A(H 33,C 9,H 34) 105.30 -0.000000 -0.00 105.29 108. A(C 8,C 9,H 34) 109.52 -0.000003 0.00 109.53 109. A(C 10,C 9,H 33) 110.87 -0.000001 0.00 110.87 110. A(C 8,C 9,H 33) 103.77 0.000000 -0.00 103.76 111. A(C 9,C 10,C 11) 110.22 -0.000000 -0.00 110.22 112. A(C 11,C 10,H 36) 110.98 -0.000001 0.00 110.98 113. A(H 35,C 10,H 36) 106.09 -0.000001 0.00 106.09 114. A(C 9,C 10,H 36) 109.14 0.000000 0.00 109.14 115. A(C 11,C 10,H 35) 110.70 0.000001 0.00 110.70 116. A(C 9,C 10,H 35) 109.62 0.000000 -0.00 109.62 117. A(C 10,C 11,C 12) 112.73 -0.000000 0.00 112.73 118. A(H 37,C 11,H 38) 106.58 -0.000000 -0.00 106.58 119. A(C 12,C 11,H 38) 108.40 0.000000 0.00 108.40 120. A(C 10,C 11,H 38) 110.99 0.000001 0.00 110.99 121. A(C 12,C 11,H 37) 108.90 0.000000 0.00 108.90 122. A(C 10,C 11,H 37) 109.04 -0.000000 -0.00 109.04 123. A(C 11,C 12,C 14) 110.75 -0.000002 -0.00 110.75 124. A(C 11,C 12,C 13) 107.95 0.000004 -0.00 107.95 125. A(C 14,C 12,C 15) 109.14 -0.000001 0.00 109.15 126. A(C 13,C 12,C 15) 109.46 -0.000002 -0.00 109.46 127. A(C 11,C 12,C 15) 110.71 0.000001 0.00 110.71 128. A(C 13,C 12,C 14) 108.79 0.000000 0.00 108.79 129. A(H 39,C 13,H 41) 107.46 0.000000 -0.00 107.46 130. A(H 40,C 13,H 41) 107.56 0.000001 0.00 107.56 131. A(C 12,C 13,H 41) 108.10 0.000001 0.00 108.10 132. A(H 39,C 13,H 40) 109.02 0.000001 -0.00 109.02 133. A(C 12,C 13,H 40) 111.81 -0.000001 -0.00 111.81 134. A(C 12,C 13,H 39) 112.67 -0.000002 0.00 112.67 135. A(H 43,C 14,H 44) 107.75 -0.000001 0.00 107.75 136. A(H 42,C 14,H 44) 107.47 -0.000000 0.00 107.47 137. A(C 12,C 14,H 44) 109.35 -0.000001 0.00 109.35 138. A(H 42,C 14,H 43) 108.17 -0.000001 -0.00 108.17 139. A(C 12,C 14,H 43) 112.15 0.000003 -0.00 112.15 140. A(C 12,C 14,H 42) 111.77 -0.000000 0.00 111.77 141. A(C 16,C 15,H 45) 108.04 -0.000001 0.00 108.04 142. A(C 12,C 15,C 16) 116.22 -0.000002 -0.00 116.21 143. A(C 12,C 15,H 45) 107.12 -0.000001 0.00 107.12 144. A(C 8,C 15,H 45) 63.07 0.000006 0.07 63.13 145. A(C 8,C 15,C 16) 120.76 0.000003 -0.01 120.74 146. A(C 8,C 15,C 12) 122.35 -0.000001 0.00 122.35 147. A(H 46,C 16,H 47) 104.87 -0.000004 0.00 104.87 148. A(C 15,C 16,C 17) 117.36 -0.000004 -0.00 117.36 149. A(C 17,C 16,H 47) 110.02 0.000004 -0.00 110.01 150. A(C 15,C 16,H 47) 104.58 0.000001 0.00 104.58 151. A(C 17,C 16,H 46) 111.59 0.000003 -0.00 111.59 152. A(C 15,C 16,H 46) 107.50 -0.000000 0.00 107.51 153. A(C 16,C 17,C 18) 113.80 0.000001 0.01 113.81 154. A(C 18,C 17,H 49) 109.05 0.000001 -0.01 109.05 155. A(C 16,C 17,H 49) 109.57 -0.000002 0.01 109.57 156. A(C 18,C 17,H 48) 108.64 -0.000001 -0.00 108.64 157. A(H 48,C 17,H 49) 105.86 0.000001 -0.00 105.86 158. A(C 16,C 17,H 48) 109.61 0.000000 -0.01 109.61 159. A(C 6,C 18,C 17) 111.56 0.000003 0.01 111.56 160. A(C 19,C 18,H 50) 107.56 0.000000 0.00 107.56 161. A(C 17,C 18,H 50) 108.58 -0.000002 0.00 108.58 162. A(C 6,C 18,H 50) 106.10 0.000000 -0.00 106.10 163. A(C 17,C 18,C 19) 110.57 0.000002 -0.01 110.56 164. A(C 6,C 18,C 19) 112.23 -0.000004 -0.00 112.23 165. A(H 51,C 19,H 52) 105.96 -0.000000 -0.00 105.96 166. A(C 18,C 19,H 52) 108.43 0.000000 -0.00 108.42 167. A(C 2,C 19,H 52) 109.67 -0.000001 0.00 109.67 168. A(C 18,C 19,H 51) 109.24 0.000000 -0.00 109.24 169. A(C 2,C 19,H 51) 108.81 -0.000001 -0.00 108.81 170. A(C 2,C 19,C 18) 114.40 0.000001 0.00 114.40 171. A(C 8,H 45,C 15) 64.18 -0.000009 -0.01 64.16 172. D(H 22,C 1,C 0,H 20) -179.26 -0.000000 -0.00 -179.26 173. D(C 2,C 1,C 0,H 21) 179.09 0.000000 0.00 179.10 174. D(H 22,C 1,C 0,H 21) 0.24 -0.000000 -0.00 0.24 175. D(C 2,C 1,C 0,H 20) -0.40 0.000000 0.00 -0.40 176. D(C 3,C 2,C 1,C 0) -116.40 -0.000000 -0.01 -116.41 177. D(C 4,C 2,C 1,H 22) -175.54 0.000000 -0.01 -175.55 178. D(C 19,C 2,C 1,C 0) 124.38 0.000002 -0.01 124.37 179. D(C 4,C 2,C 1,C 0) 5.56 0.000000 -0.01 5.55 180. D(C 3,C 2,C 1,H 22) 62.50 -0.000000 -0.01 62.50 181. D(H 24,C 3,C 2,C 19) -59.61 -0.000000 0.01 -59.61 182. D(H 24,C 3,C 2,C 4) 60.62 0.000000 0.01 60.63 183. D(H 23,C 3,C 2,C 4) -178.92 0.000000 0.00 -178.91 184. D(H 23,C 3,C 2,C 1) -56.46 -0.000000 0.00 -56.46 185. D(H 24,C 3,C 2,C 1) -176.92 0.000000 0.01 -176.92 186. D(H 23,C 3,C 2,C 19) 60.85 -0.000000 0.00 60.85 187. D(H 26,C 4,C 2,C 19) 175.91 -0.000001 0.00 175.92 188. D(C 5,C 4,C 2,C 1) 172.62 0.000000 0.00 172.62 189. D(H 26,C 4,C 2,C 3) 54.21 0.000001 0.00 54.21 190. D(H 26,C 4,C 2,C 1) -65.53 0.000000 0.00 -65.53 191. D(C 5,C 4,C 2,C 19) 54.06 -0.000001 0.01 54.07 192. D(C 5,C 4,C 2,C 3) -67.64 0.000001 0.01 -67.63 193. D(H 28,C 5,C 4,H 27) -57.54 -0.000001 -0.00 -57.54 194. D(H 28,C 5,C 4,H 26) 58.19 -0.000001 -0.00 58.19 195. D(C 6,C 5,C 4,H 27) 64.66 -0.000000 -0.00 64.65 196. D(H 28,C 5,C 4,C 2) -179.41 -0.000001 -0.01 -179.41 197. D(C 6,C 5,C 4,H 26) -179.61 0.000000 -0.00 -179.61 198. D(C 6,C 5,C 4,C 2) -57.21 -0.000000 -0.00 -57.22 199. D(C 8,C 6,C 5,C 4) 175.24 -0.000003 0.00 175.24 200. D(C 7,C 6,C 5,H 29) 169.00 0.000001 0.00 169.00 201. D(C 7,C 6,C 5,C 4) -69.37 0.000001 -0.00 -69.37 202. D(C 7,C 6,C 5,H 28) 52.17 0.000001 0.00 52.17 203. D(C 8,C 6,C 5,H 29) 53.61 -0.000002 0.01 53.61 204. D(C 8,C 6,C 5,H 28) -63.22 -0.000002 0.01 -63.22 205. D(H 31,C 7,C 6,C 8) -52.32 -0.000000 -0.02 -52.34 206. D(H 31,C 7,C 6,C 5) -172.83 0.000001 -0.02 -172.85 207. D(H 30,C 7,C 6,C 18) -173.47 -0.000001 -0.03 -173.49 208. D(H 30,C 7,C 6,C 8) 68.75 0.000001 -0.02 68.73 209. D(H 31,C 7,C 6,C 18) 65.46 -0.000001 -0.03 65.44 210. D(H 30,C 7,C 6,C 5) -51.76 0.000002 -0.02 -51.78 211. D(C 15,C 8,C 6,C 7) 85.23 0.000003 -0.03 85.20 212. D(C 15,C 8,C 6,C 5) -155.55 0.000001 -0.03 -155.58 213. D(C 9,C 8,C 6,C 18) 147.58 0.000002 -0.07 147.51 214. D(C 9,C 8,C 6,C 7) -92.74 0.000006 -0.08 -92.82 215. D(C 9,C 8,C 6,C 5) 26.48 0.000004 -0.08 26.40 216. D(C 15,C 8,C 6,C 18) -34.45 -0.000001 -0.02 -34.47 217. D(H 33,C 9,C 8,H 45) -166.65 -0.000003 0.04 -166.61 218. D(H 33,C 9,C 8,C 15) -109.97 0.000001 -0.03 -109.99 219. D(H 33,C 9,C 8,C 6) 67.97 -0.000001 0.03 68.00 220. D(C 10,C 9,C 8,H 45) -45.35 -0.000003 0.04 -45.31 221. D(C 10,C 9,C 8,C 15) 11.33 0.000001 -0.03 11.30 222. D(C 10,C 9,C 8,C 6) -170.73 -0.000001 0.02 -170.70 223. D(H 35,C 10,C 9,H 33) -164.15 0.000000 -0.03 -164.18 224. D(H 35,C 10,C 9,C 8) 78.49 -0.000001 -0.02 78.47 225. D(C 11,C 10,C 9,H 34) -169.19 -0.000001 -0.03 -169.22 226. D(C 11,C 10,C 9,H 33) 73.76 -0.000001 -0.02 73.74 227. D(C 11,C 10,C 9,C 8) -43.60 -0.000002 -0.02 -43.61 228. D(H 35,C 10,C 9,H 34) -47.11 0.000001 -0.03 -47.14 229. D(H 37,C 11,C 10,H 35) 179.90 -0.000001 0.02 179.92 230. D(H 37,C 11,C 10,C 9) -58.65 0.000000 0.01 -58.64 231. D(H 37,C 11,C 10,H 36) 62.37 0.000000 0.01 62.38 232. D(C 12,C 11,C 10,H 36) -176.56 -0.000000 0.01 -176.55 233. D(C 12,C 11,C 10,H 35) -59.03 -0.000001 0.02 -59.01 234. D(C 12,C 11,C 10,C 9) 62.42 0.000000 0.01 62.43 235. D(C 14,C 12,C 11,H 38) -47.85 -0.000001 0.04 -47.81 236. D(C 14,C 12,C 11,H 37) -163.43 -0.000001 0.04 -163.39 237. D(C 14,C 12,C 11,C 10) 75.42 -0.000000 0.04 75.46 238. D(C 13,C 12,C 11,H 38) 71.14 0.000000 0.04 71.19 239. D(C 13,C 12,C 11,H 37) -44.43 0.000001 0.04 -44.39 240. D(C 13,C 12,C 11,C 10) -165.59 0.000001 0.05 -165.54 241. D(H 40,C 13,C 12,C 15) -54.57 -0.000001 0.00 -54.57 242. D(H 40,C 13,C 12,C 14) -173.76 0.000001 0.00 -173.76 243. D(H 40,C 13,C 12,C 11) 66.01 0.000001 0.00 66.01 244. D(H 39,C 13,C 12,C 15) 68.62 -0.000002 0.00 68.62 245. D(H 39,C 13,C 12,C 14) -50.57 -0.000000 0.00 -50.57 246. D(H 39,C 13,C 12,C 11) -170.80 -0.000000 0.00 -170.80 247. D(H 43,C 14,C 12,C 15) 66.19 0.000001 0.01 66.20 248. D(H 43,C 14,C 12,C 13) -174.43 -0.000002 0.01 -174.41 249. D(H 43,C 14,C 12,C 11) -55.94 0.000001 0.01 -55.93 250. D(H 42,C 14,C 12,C 15) -55.49 0.000000 0.02 -55.47 251. D(H 42,C 14,C 12,C 13) 63.90 -0.000003 0.02 63.91 252. D(H 42,C 14,C 12,C 11) -177.62 0.000001 0.01 -177.60 253. D(C 16,C 15,C 12,C 14) 79.79 0.000003 -0.01 79.78 254. D(C 16,C 15,C 12,C 13) -39.18 0.000004 -0.01 -39.19 255. D(C 8,C 15,C 12,C 14) -109.60 0.000000 -0.09 -109.69 256. D(C 8,C 15,C 12,C 13) 131.43 0.000002 -0.09 131.34 257. D(C 8,C 15,C 12,C 11) 12.55 -0.000002 -0.09 12.46 258. D(C 16,C 15,C 8,H 45) -95.84 -0.000000 -0.04 -95.88 259. D(C 16,C 15,C 8,C 9) 174.80 -0.000002 0.00 174.80 260. D(C 16,C 15,C 8,C 6) -3.14 0.000000 -0.05 -3.19 261. D(C 16,C 15,C 12,C 11) -158.07 0.000000 -0.00 -158.07 262. D(C 12,C 15,C 8,H 45) 93.96 0.000003 0.04 94.00 263. D(C 12,C 15,C 8,C 9) 4.60 0.000001 0.09 4.68 264. D(C 12,C 15,C 8,C 6) -173.34 0.000003 0.03 -173.30 265. D(H 46,C 16,C 15,H 45) 74.51 -0.000005 0.06 74.56 266. D(H 46,C 16,C 15,C 12) -45.85 -0.000001 0.06 -45.80 267. D(H 46,C 16,C 15,C 8) 143.37 0.000001 0.13 143.51 268. D(C 17,C 16,C 15,H 45) -52.20 -0.000006 0.06 -52.14 269. D(C 17,C 16,C 15,C 12) -172.56 -0.000002 0.06 -172.50 270. D(C 17,C 16,C 15,C 8) 16.67 0.000001 0.14 16.80 271. D(H 48,C 17,C 16,H 47) 7.30 0.000000 -0.15 7.15 272. D(H 48,C 17,C 16,H 46) 123.26 -0.000000 -0.14 123.12 273. D(H 48,C 17,C 16,C 15) -112.05 -0.000001 -0.15 -112.20 274. D(C 18,C 17,C 16,H 47) 129.17 0.000000 -0.15 129.02 275. D(C 18,C 17,C 16,H 46) -114.86 -0.000000 -0.15 -115.01 276. D(C 18,C 17,C 16,C 15) 9.82 -0.000002 -0.15 9.67 277. D(C 19,C 18,C 17,H 49) 63.90 0.000000 0.07 63.97 278. D(C 19,C 18,C 17,H 48) -51.03 -0.000000 0.08 -50.95 279. D(C 19,C 18,C 17,C 16) -173.44 -0.000001 0.08 -173.36 280. D(C 6,C 18,C 17,H 49) -170.45 -0.000001 0.07 -170.38 281. D(C 6,C 18,C 17,H 48) 74.62 -0.000002 0.08 74.69 282. D(C 6,C 18,C 17,C 16) -47.79 -0.000002 0.08 -47.71 283. D(C 19,C 18,C 6,C 8) -175.41 0.000003 0.00 -175.41 284. D(C 19,C 18,C 6,C 7) 70.01 -0.000002 0.02 70.03 285. D(C 19,C 18,C 6,C 5) -52.41 -0.000001 0.01 -52.40 286. D(C 17,C 18,C 6,C 8) 59.86 0.000001 0.01 59.87 287. D(C 17,C 18,C 6,C 7) -54.71 -0.000004 0.02 -54.69 288. D(C 17,C 18,C 6,C 5) -177.14 -0.000003 0.02 -177.12 289. D(C 2,C 19,C 18,H 50) -61.74 0.000001 -0.01 -61.75 290. D(C 2,C 19,C 18,C 17) 179.86 0.000002 -0.01 179.85 291. D(C 2,C 19,C 18,C 6) 54.59 -0.000001 -0.01 54.58 292. D(H 51,C 19,C 2,C 4) 69.09 -0.000000 -0.00 69.09 293. D(H 51,C 19,C 2,C 3) -169.01 -0.000000 -0.00 -169.01 294. D(H 51,C 19,C 2,C 1) -52.02 -0.000000 -0.00 -52.02 295. D(C 18,C 19,C 2,C 4) -53.37 -0.000001 -0.00 -53.38 296. D(C 18,C 19,C 2,C 3) 68.53 -0.000001 -0.00 68.53 297. D(H 51,C 19,C 18,C 6) -67.64 -0.000001 -0.01 -67.65 298. D(C 18,C 19,C 2,C 1) -174.49 -0.000001 -0.00 -174.49 299. D(H 51,C 19,C 18,H 50) 176.03 0.000001 -0.01 176.02 300. D(H 51,C 19,C 18,C 17) 57.63 0.000002 -0.01 57.62 301. D(C 8,H 45,C 15,C 16) 115.97 0.000004 -0.01 115.96 302. D(C 8,H 45,C 15,C 12) -118.13 0.000000 -0.01 -118.14 303. D(C 15,H 45,C 8,C 9) 115.88 -0.000001 0.00 115.89 304. D(C 15,H 45,C 8,C 6) -113.09 -0.000002 0.02 -113.07 ---------------------------------------------------------------------------- Geometry step timings: Preparation and reading OPT file: 0.002 s ( 8.468 %) Internal coordinates : 0.000 s ( 0.178 %) B/P matrices and projection : 0.012 s (44.218 %) Hessian update/contruction : 0.002 s ( 6.626 %) Making the step : 0.007 s (26.314 %) Converting the step to Cartesian: 0.001 s ( 2.802 %) Storing new data : 0.000 s ( 0.174 %) Checking convergence : 0.000 s ( 0.174 %) Final printing : 0.003 s (11.039 %) Total time : 0.026 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 49 CYCLES) *** ******************************************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C 5.423659 -0.171245 -1.616662 C 4.560997 -1.022200 -1.064758 C 3.301486 -0.680020 -0.297868 C 3.493161 -1.185912 1.142420 C 3.012253 0.826106 -0.318527 C 1.657728 1.186844 0.290919 C 0.482137 0.468964 -0.403153 C 0.283327 1.023100 -1.835398 C -0.846444 0.744376 0.283361 C -1.021402 2.016837 1.058252 C -2.296358 2.097873 1.885391 C -3.477655 1.586187 1.080182 C -3.334439 0.105978 0.690468 C -4.372175 -0.198733 -0.402861 C -3.606919 -0.804952 1.900207 C -1.914049 -0.182140 0.147831 C -1.769278 -1.408009 -0.732026 C -0.346086 -1.820248 -1.140202 C 0.750063 -1.059517 -0.403430 C 2.124342 -1.406138 -0.978749 H 5.294535 0.912280 -1.571230 H 6.310594 -0.536790 -2.136238 H 4.762231 -2.098063 -1.139720 H 3.718990 -2.262434 1.144552 H 2.604745 -1.032394 1.772690 H 4.337689 -0.665975 1.616383 H 3.802028 1.365311 0.226280 H 3.055126 1.186001 -1.359077 H 1.520743 2.276695 0.229510 H 1.658245 0.925067 1.362279 H 0.210673 2.119889 -1.821487 H -0.621843 0.625967 -2.316041 H 1.142511 0.755553 -2.463632 H -1.005750 2.803656 0.279630 H -0.129840 2.198490 1.671122 H -2.174107 1.513817 2.811652 H -2.455854 3.137151 2.199860 H -3.575688 2.189701 0.161679 H -4.417029 1.708826 1.637876 H -4.449224 -1.270632 -0.626070 H -4.157282 0.346693 -1.333718 H -5.355348 0.134614 -0.042731 H -3.467642 -1.866654 1.650762 H -2.956775 -0.565145 2.754733 H -4.648560 -0.676395 2.225423 H -1.160937 -0.325892 1.141613 H -2.304011 -2.232949 -0.240351 H -2.366267 -1.178435 -1.627425 H -0.213642 -1.668258 -2.221009 H -0.211757 -2.896792 -0.969930 H 0.743985 -1.372340 0.658225 H 2.136953 -1.171164 -2.056482 H 2.268161 -2.496550 -0.904524 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 10.249231 -0.323605 -3.055049 1 C 6.0000 0 12.011 8.619035 -1.931677 -2.012102 2 C 6.0000 0 12.011 6.238904 -1.285052 -0.562890 3 C 6.0000 0 12.011 6.601119 -2.241048 2.158862 4 C 6.0000 0 12.011 5.692332 1.561115 -0.601929 5 C 6.0000 0 12.011 3.132652 2.242810 0.549757 6 C 6.0000 0 12.011 0.911107 0.886213 -0.761849 7 C 6.0000 0 12.011 0.535410 1.933379 -3.468400 8 C 6.0000 0 12.011 -1.599547 1.406667 0.535475 9 C 6.0000 0 12.011 -1.930170 3.811270 1.999807 10 C 6.0000 0 12.011 -4.339488 3.964405 3.562873 11 C 6.0000 0 12.011 -6.571815 2.997460 2.041249 12 C 6.0000 0 12.011 -6.301177 0.200270 1.304796 13 C 6.0000 0 12.011 -8.262214 -0.375551 -0.761296 14 C 6.0000 0 12.011 -6.816089 -1.521138 3.590871 15 C 6.0000 0 12.011 -3.617028 -0.344195 0.279360 16 C 6.0000 0 12.011 -3.343452 -2.660752 -1.383329 17 C 6.0000 0 12.011 -0.654008 -3.439769 -2.154670 18 C 6.0000 0 12.011 1.417413 -2.002197 -0.762372 19 C 6.0000 0 12.011 4.014424 -2.657216 -1.849567 20 H 1.0000 0 1.008 10.005221 1.723959 -2.969194 21 H 1.0000 0 1.008 11.925295 -1.014387 -4.036905 22 H 1.0000 0 1.008 8.999312 -3.964764 -2.153759 23 H 1.0000 0 1.008 7.027872 -4.275381 2.162889 24 H 1.0000 0 1.008 4.922256 -1.950942 3.349898 25 H 1.0000 0 1.008 8.197044 -1.258509 3.054522 26 H 1.0000 0 1.008 7.184791 2.580063 0.427607 27 H 1.0000 0 1.008 5.773351 2.241217 -2.568283 28 H 1.0000 0 1.008 2.873787 4.302330 0.433712 29 H 1.0000 0 1.008 3.133628 1.748123 2.574334 30 H 1.0000 0 1.008 0.398114 4.006009 -3.442112 31 H 1.0000 0 1.008 -1.175113 1.182906 -4.376683 32 H 1.0000 0 1.008 2.159033 1.427787 -4.655589 33 H 1.0000 0 1.008 -1.900593 5.298141 0.528425 34 H 1.0000 0 1.008 -0.245363 4.154544 3.157963 35 H 1.0000 0 1.008 -4.108467 2.860700 5.313252 36 H 1.0000 0 1.008 -4.640891 5.928357 4.157133 37 H 1.0000 0 1.008 -6.757072 4.137935 0.305529 38 H 1.0000 0 1.008 -8.346974 3.229214 3.095136 39 H 1.0000 0 1.008 -8.407816 -2.401146 -1.183100 40 H 1.0000 0 1.008 -7.856124 0.655154 -2.520363 41 H 1.0000 0 1.008 -10.120142 0.254384 -0.080751 42 H 1.0000 0 1.008 -6.552894 -3.527465 3.119487 43 H 1.0000 0 1.008 -5.587495 -1.067969 5.205691 44 H 1.0000 0 1.008 -8.784504 -1.278200 4.205440 45 H 1.0000 0 1.008 -2.193852 -0.615847 2.157337 46 H 1.0000 0 1.008 -4.353950 -4.219663 -0.454197 47 H 1.0000 0 1.008 -4.471596 -2.226920 -3.075387 48 H 1.0000 0 1.008 -0.403726 -3.152551 -4.197099 49 H 1.0000 0 1.008 -0.400162 -5.474144 -1.832902 50 H 1.0000 0 1.008 1.405929 -2.593348 1.243864 51 H 1.0000 0 1.008 4.038257 -2.213179 -3.886188 52 H 1.0000 0 1.008 4.286203 -4.717796 -1.709303 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.331506109015 0.00000000 0.00000000 C 2 1 0 1.513794927669 127.19844586 0.00000000 C 3 2 1 1.538537631011 107.23365826 243.59463338 C 3 2 1 1.533786031481 111.84144952 5.54989192 C 5 3 2 1.528493591024 113.17207194 172.62183584 C 6 5 3 1.542433952263 112.71551117 302.78491322 C 7 6 5 1.548521492918 110.33438668 290.62958964 C 7 6 5 1.520618404957 112.23845041 175.24332618 C 9 7 6 1.500074559512 119.25880713 26.39720423 C 10 9 7 1.521919285200 115.06335148 189.29510613 C 11 10 9 1.518435535195 110.21728875 316.38737151 C 12 11 10 1.537337572737 112.73147827 62.42722507 C 13 12 11 1.537892478112 107.94663452 194.45941606 C 13 12 11 1.538670152015 110.74564790 75.46079688 C 9 7 6 1.420063426531 119.70919780 204.41729449 C 16 9 7 1.515870280243 120.74540614 356.81207430 C 17 16 9 1.536887674042 117.35526871 16.80449590 C 18 17 16 1.524167748479 113.81072991 9.67061856 C 19 18 17 1.529633996000 110.56221294 186.64143842 H 1 2 3 1.092136374858 122.69790866 359.60469390 H 1 2 3 1.090979721294 120.66239825 179.09540611 H 2 1 3 1.097085059380 118.65725542 181.13986198 H 4 3 2 1.099956294814 110.43836360 303.54211487 H 4 3 2 1.100040881406 112.94573563 183.08333290 H 4 3 2 1.099182308284 110.11128051 62.38194258 H 5 3 2 1.100591241624 109.82207812 294.46942391 H 5 3 2 1.101864520193 109.03316669 50.48805417 H 6 5 3 1.100141225233 108.77719676 180.58765486 H 6 5 3 1.102878058069 109.32312374 64.28246433 H 8 7 6 1.099280605879 110.72103740 308.22307318 H 8 7 6 1.099119876771 112.38920556 187.14861518 H 8 7 6 1.097477168133 109.98063363 66.99693870 H 10 9 7 1.107059253053 103.76392918 67.99909447 H 10 9 7 1.097036882839 109.52741431 315.97553965 H 11 10 9 1.101827618281 109.61583950 78.47049547 H 11 10 9 1.097465011008 109.14143896 194.26984654 H 12 11 10 1.103397899347 109.04034134 301.35765452 H 12 11 10 1.099311044856 110.98776952 184.24620194 H 14 13 12 1.097599741349 112.67099945 189.20171673 H 14 13 12 1.100075088862 111.80928567 66.00670345 H 14 13 12 1.098837145292 108.09822173 307.80050856 H 15 13 12 1.099469262046 111.76980844 182.39758526 H 15 13 12 1.100186113622 112.14653389 304.07115029 H 15 13 12 1.098775603484 109.34885732 63.52482203 H 16 9 7 1.255167746023 63.13255103 92.69643966 H 17 16 9 1.099185845450 107.50751684 143.50539081 H 17 16 9 1.100380889290 104.58256503 254.61281502 H 18 17 16 1.099448025971 109.60630308 247.80160545 H 18 17 16 1.098173882856 109.57491269 132.04974207 H 19 18 17 1.106799661626 108.58186550 68.86539835 H 20 19 18 1.103123369598 109.23609407 57.61803858 H 20 19 18 1.102357332492 108.42350872 302.57979958 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.516181891681 0.00000000 0.00000000 C 2 1 0 2.860657836214 127.19844586 0.00000000 C 3 2 1 2.907414769343 107.23365826 243.59463338 C 3 2 1 2.898435547534 111.84144952 5.54989192 C 5 3 2 2.888434284489 113.17207194 172.62183584 C 6 5 3 2.914777749438 112.71551117 302.78491322 C 7 6 5 2.926281534106 110.33438668 290.62958964 C 7 6 5 2.873552339569 112.23845041 175.24332618 C 9 7 6 2.834730097940 119.25880713 26.39720423 C 10 9 7 2.876010646961 115.06335148 189.29510613 C 11 10 9 2.869427313533 110.21728875 316.38737151 C 12 11 10 2.905146987860 112.73147827 62.42722507 C 13 12 11 2.906195607049 107.94663452 194.45941606 C 13 12 11 2.907665197747 110.74564790 75.46079688 C 9 7 6 2.683530968941 119.70919780 204.41729449 C 16 9 7 2.864579684211 120.74540614 356.81207430 C 17 16 9 2.904296802539 117.35526871 16.80449590 C 18 17 16 2.880259626781 113.81072991 9.67061856 C 19 18 17 2.890589337576 110.56221294 186.64143842 H 1 2 3 2.063838649376 122.69790866 359.60469390 H 1 2 3 2.061652890907 120.66239825 179.09540611 H 2 1 3 2.073190307845 118.65725542 181.13986198 H 4 3 2 2.078616156481 110.43836360 303.54211487 H 4 3 2 2.078776001974 112.94573563 183.08333290 H 4 3 2 2.077153533908 110.11128051 62.38194258 H 5 3 2 2.079816032062 109.82207812 294.46942391 H 5 3 2 2.082222179849 109.03316669 50.48805417 H 6 5 3 2.078965624327 108.77719676 180.58765486 H 6 5 3 2.084137488862 109.32312374 64.28246433 H 8 7 6 2.077339289442 110.72103740 308.22307318 H 8 7 6 2.077035555446 112.38920556 187.14861518 H 8 7 6 2.073931286003 109.98063363 66.99693870 H 10 9 7 2.092038802294 103.76392918 67.99909447 H 10 9 7 2.073099267376 109.52741431 315.97553965 H 11 10 9 2.082152445343 109.61583950 78.47049547 H 11 10 9 2.073908312367 109.14143896 194.26984654 H 12 11 10 2.085119846510 109.04034134 301.35765452 H 12 11 10 2.077396810773 110.98776952 184.24620194 H 14 13 12 2.074162915812 112.67099945 189.20171673 H 14 13 12 2.078840644699 111.80928567 66.00670345 H 14 13 12 2.076501270383 108.09822173 307.80050856 H 15 13 12 2.077695797931 111.76980844 182.39758526 H 15 13 12 2.079050451089 112.14653389 304.07115029 H 15 13 12 2.076384973220 109.34885732 63.52482203 H 16 9 7 2.371923292114 63.13255103 92.69643966 H 17 16 9 2.077160218183 107.50751684 143.50539081 H 17 16 9 2.079418523759 104.58256503 254.61281502 H 18 17 16 2.077655667565 109.60630308 247.80160545 H 18 17 16 2.075247886023 109.57491269 132.04974207 H 19 18 17 2.091548245590 108.58186550 68.86539835 H 20 19 18 2.084601060469 109.23609407 57.61803858 H 20 19 18 2.083153460130 108.42350872 302.57979958 --------------------- BASIS SET INFORMATION --------------------- There are 2 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14C basis set group => 1 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18C basis set group => 1 Atom 19C basis set group => 1 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 Atom 24H basis set group => 2 Atom 25H basis set group => 2 Atom 26H basis set group => 2 Atom 27H basis set group => 2 Atom 28H basis set group => 2 Atom 29H basis set group => 2 Atom 30H basis set group => 2 Atom 31H basis set group => 2 Atom 32H basis set group => 2 Atom 33H basis set group => 2 Atom 34H basis set group => 2 Atom 35H basis set group => 2 Atom 36H basis set group => 2 Atom 37H basis set group => 2 Atom 38H basis set group => 2 Atom 39H basis set group => 2 Atom 40H basis set group => 2 Atom 41H basis set group => 2 Atom 42H basis set group => 2 Atom 43H basis set group => 2 Atom 44H basis set group => 2 Atom 45H basis set group => 2 Atom 46H basis set group => 2 Atom 47H basis set group => 2 Atom 48H basis set group => 2 Atom 49H basis set group => 2 Atom 50H basis set group => 2 Atom 51H basis set group => 2 Atom 52H basis set group => 2 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 2 groups of distinct atoms Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14C basis set group => 1 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18C basis set group => 1 Atom 19C basis set group => 1 Atom 20H basis set group => 2 Atom 21H basis set group => 2 Atom 22H basis set group => 2 Atom 23H basis set group => 2 Atom 24H basis set group => 2 Atom 25H basis set group => 2 Atom 26H basis set group => 2 Atom 27H basis set group => 2 Atom 28H basis set group => 2 Atom 29H basis set group => 2 Atom 30H basis set group => 2 Atom 31H basis set group => 2 Atom 32H basis set group => 2 Atom 33H basis set group => 2 Atom 34H basis set group => 2 Atom 35H basis set group => 2 Atom 36H basis set group => 2 Atom 37H basis set group => 2 Atom 38H basis set group => 2 Atom 39H basis set group => 2 Atom 40H basis set group => 2 Atom 41H basis set group => 2 Atom 42H basis set group => 2 Atom 43H basis set group => 2 Atom 44H basis set group => 2 Atom 45H basis set group => 2 Atom 46H basis set group => 2 Atom 47H basis set group => 2 Atom 48H basis set group => 2 Atom 49H basis set group => 2 Atom 50H basis set group => 2 Atom 51H basis set group => 2 Atom 52H basis set group => 2 ************************************************************ * Program running with 16 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 ... 53 Number of basis functions ... 445 Number of shells ... 219 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 ... 1343 # of shells in Aux-J ... 465 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 = 219 Check shell pair data ... done ( 0.0 sec) Shell pair information Shell pair cut-off parameter TPreSel ... 2.5e-12 Total number of shell pairs ... 24090 Shell pairs after pre-screening ... 19198 Total number of primitive shell pairs ... 82574 Primitive shell pairs kept ... 43645 la=0 lb=0: 6681 shell pairs la=1 lb=0: 7315 shell pairs la=1 lb=1: 2056 shell pairs la=2 lb=0: 1946 shell pairs la=2 lb=1: 1058 shell pairs la=2 lb=2: 142 shell pairs Calculating one electron integrals ... done ( 0.0 sec) Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1737.540273423519 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 3.644e-04 Time for diagonalization ... 0.022 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.010 sec Total time needed ... 0.033 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.959 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 6 (Lebedev-590) 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 ... 554387 Total number of batches ... 8687 Average number of points per batch ... 63 Average number of grid points per atom ... 10460 -------------------- COSX GRID GENERATION -------------------- GRIDX 1 ------- General Integration Accuracy IntAcc ... 4.020 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 2 (Lebedev-110) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 57795 Total number of batches ... 483 Average number of points per batch ... 119 Average number of grid points per atom ... 1090 UseSFitting ... on GRIDX 2 ------- General Integration Accuracy IntAcc ... 4.338 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 3 (Lebedev-194) 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 124905 Total number of batches ... 1001 Average number of points per batch ... 124 Average number of grid points per atom ... 2357 UseSFitting ... on GRIDX 3 ------- General Integration Accuracy IntAcc ... 4.871 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 ... on Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Total number of grid points ... 243054 Total number of batches ... 1929 Average number of points per batch ... 126 Average number of grid points per atom ... 4586 UseSFitting ... on Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 6.8 seconds Maximum memory used throughout the entire STARTUP-calculation: 115.1 MB ************************************************************ * Program running with 16 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 .... M062X Correlation Functional Correlation .... M062X Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.540000 Scaling of DF-GGA-X ScalDFX .... 0.460000 Scaling of DF-GGA-C ScalDFC .... 1.000000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 1343 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 5_tsopt Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 1 Multiplicity Mult .... 1 Number of Electrons NEL .... 152 Basis Dimension Dim .... 445 Nuclear Repulsion ENuc .... 1737.5402734235 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 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 .... 500 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: 5_tsopt.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) Occupation numbers will be reassigned to an Aufbau configuration MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.1 sec) ------------------ **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** Finished Guess after 0.3 sec Maximum memory used throughout the entire GUESS-calculation: 35.7 MB ************************************************************ * Program running with 16 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 -780.7757286841779205 0.00e+00 1.35e-05 4.79e-04 2.46e-05 5.6 *** Restarting incremental Fock matrix formation *** 2 -780.7757329308924454 -4.25e-06 5.92e-06 1.50e-04 3.42e-05 5.5 3 -780.7757335975875321 -6.67e-07 2.21e-06 6.62e-05 1.30e-05 3.0 4 -780.7757336324884818 -3.49e-08 7.94e-07 4.91e-05 9.39e-06 2.6 5 -780.7757336548270359 -2.23e-08 3.75e-07 1.96e-05 5.94e-06 2.2 6 -780.7757336453978496 9.43e-09 1.07e-07 3.68e-06 4.41e-07 1.9 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 6 CYCLES * ***************************************************** Recomputing exchange energy using gridx3 ... done ( 7.731 sec) Old exchange energy : -62.124659756 Eh New exchange energy : -62.124674934 Eh Exchange energy change after final integration : -0.000015177 Eh Total energy after final integration : -780.775748823 Eh **** ENERGY FILE WAS UPDATED (5_tsopt.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -780.77574882257397 Eh -21245.98825 eV Components: Nuclear Repulsion : 1737.54027342351901 Eh 47280.87455 eV Electronic Energy : -2518.31600706891732 Eh -68526.86239 eV One Electron Energy: -4484.06390445477609 Eh -122017.58209 eV Two Electron Energy: 1965.74789738585901 Eh 53490.71970 eV Virial components: Potential Energy : -1551.96858333670571 Eh -42231.21215 eV Kinetic Energy : 771.19283451413162 Eh 20985.22390 eV Virial Ratio : 2.01242609355218 DFT components: N(Alpha) : 75.999994626504 electrons N(Beta) : 75.999994626504 electrons N(Total) : 151.999989253009 electrons E(XC) : -58.015544559623 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.4292e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.6758e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0665e-07 Tolerance : 5.0000e-09 Last DIIS Error ... 4.8417e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 4.4124e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0027e-06 Tolerance : 1.0000e-05 ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -10.796633 -293.7913 1 2.0000 -10.776988 -293.2567 2 2.0000 -10.720347 -291.7155 3 2.0000 -10.720094 -291.7086 4 2.0000 -10.716231 -291.6035 5 2.0000 -10.710607 -291.4504 6 2.0000 -10.692891 -290.9683 7 2.0000 -10.691084 -290.9192 8 2.0000 -10.688450 -290.8475 9 2.0000 -10.685174 -290.7584 10 2.0000 -10.685107 -290.7566 11 2.0000 -10.681858 -290.6681 12 2.0000 -10.680020 -290.6181 13 2.0000 -10.678202 -290.5687 14 2.0000 -10.666526 -290.2509 15 2.0000 -10.663272 -290.1624 16 2.0000 -10.657900 -290.0162 17 2.0000 -10.643424 -289.6223 18 2.0000 -10.642645 -289.6011 19 2.0000 -10.632992 -289.3384 20 2.0000 -1.159732 -31.5579 21 2.0000 -1.082457 -29.4552 22 2.0000 -1.044607 -28.4252 23 2.0000 -1.040394 -28.3106 24 2.0000 -1.002480 -27.2789 25 2.0000 -0.994537 -27.0627 26 2.0000 -0.948456 -25.8088 27 2.0000 -0.932579 -25.3768 28 2.0000 -0.919128 -25.0107 29 2.0000 -0.907101 -24.6835 30 2.0000 -0.901909 -24.5422 31 2.0000 -0.874999 -23.8099 32 2.0000 -0.852791 -23.2056 33 2.0000 -0.834612 -22.7109 34 2.0000 -0.822449 -22.3800 35 2.0000 -0.795486 -21.6463 36 2.0000 -0.769923 -20.9507 37 2.0000 -0.742359 -20.2006 38 2.0000 -0.723448 -19.6860 39 2.0000 -0.711396 -19.3581 40 2.0000 -0.702956 -19.1284 41 2.0000 -0.693567 -18.8729 42 2.0000 -0.691874 -18.8269 43 2.0000 -0.669310 -18.2129 44 2.0000 -0.656563 -17.8660 45 2.0000 -0.646832 -17.6012 46 2.0000 -0.642495 -17.4832 47 2.0000 -0.636387 -17.3170 48 2.0000 -0.629173 -17.1207 49 2.0000 -0.626283 -17.0420 50 2.0000 -0.621199 -16.9037 51 2.0000 -0.607550 -16.5323 52 2.0000 -0.599590 -16.3157 53 2.0000 -0.596352 -16.2276 54 2.0000 -0.587315 -15.9816 55 2.0000 -0.581052 -15.8112 56 2.0000 -0.576457 -15.6862 57 2.0000 -0.569423 -15.4948 58 2.0000 -0.567409 -15.4400 59 2.0000 -0.563302 -15.3282 60 2.0000 -0.561992 -15.2926 61 2.0000 -0.554214 -15.0809 62 2.0000 -0.548021 -14.9124 63 2.0000 -0.544330 -14.8120 64 2.0000 -0.533629 -14.5208 65 2.0000 -0.530545 -14.4369 66 2.0000 -0.527199 -14.3458 67 2.0000 -0.520107 -14.1528 68 2.0000 -0.515729 -14.0337 69 2.0000 -0.510702 -13.8969 70 2.0000 -0.502833 -13.6828 71 2.0000 -0.497112 -13.5271 72 2.0000 -0.484626 -13.1874 73 2.0000 -0.469057 -12.7637 74 2.0000 -0.465203 -12.6588 75 2.0000 -0.405711 -11.0400 76 0.0000 -0.170790 -4.6474 77 0.0000 -0.101033 -2.7492 78 0.0000 -0.042500 -1.1565 79 0.0000 -0.034970 -0.9516 80 0.0000 -0.032486 -0.8840 81 0.0000 -0.023266 -0.6331 82 0.0000 -0.017425 -0.4742 83 0.0000 -0.009546 -0.2598 84 0.0000 0.000333 0.0091 85 0.0000 0.007141 0.1943 86 0.0000 0.010055 0.2736 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 C : -0.062476 1 C : -0.021978 2 C : -0.310199 3 C : -0.003000 4 C : 0.042564 5 C : 0.038629 6 C : -0.352086 7 C : 0.011543 8 C : -0.101855 9 C : 0.024640 10 C : -0.019999 11 C : 0.020040 12 C : -0.405668 13 C : 0.015143 14 C : 0.004185 15 C : -0.064447 16 C : 0.046958 17 C : 0.051691 18 C : -0.135628 19 C : 0.073061 20 H : 0.052035 21 H : 0.067185 22 H : 0.037303 23 H : 0.054429 24 H : 0.034722 25 H : 0.064473 26 H : 0.060409 27 H : 0.040812 28 H : 0.052713 29 H : 0.037343 30 H : 0.065433 31 H : 0.053939 32 H : 0.094375 33 H : 0.098951 34 H : 0.102490 35 H : 0.061454 36 H : 0.078064 37 H : 0.051780 38 H : 0.069182 39 H : 0.067561 40 H : 0.063502 41 H : 0.076055 42 H : 0.063592 43 H : 0.059005 44 H : 0.081128 45 H : 0.151411 46 H : 0.078574 47 H : 0.094335 48 H : 0.056188 49 H : 0.067249 50 H : 0.028851 51 H : 0.037395 52 H : 0.046942 Sum of atomic charges: 1.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 C s : 3.129183 s : 3.129183 pz : 0.985071 p : 2.908007 px : 0.970885 py : 0.952051 dz2 : 0.003290 d : 0.025285 dxz : 0.003699 dyz : 0.003628 dx2y2 : 0.008718 dxy : 0.005950 1 C s : 3.150335 s : 3.150335 pz : 0.965628 p : 2.838846 px : 0.936467 py : 0.936750 dz2 : 0.005397 d : 0.032797 dxz : 0.005672 dyz : 0.004023 dx2y2 : 0.010740 dxy : 0.006966 2 C s : 3.196503 s : 3.196503 pz : 1.032321 p : 3.066572 px : 0.991036 py : 1.043214 dz2 : 0.010012 d : 0.047125 dxz : 0.010233 dyz : 0.008373 dx2y2 : 0.010060 dxy : 0.008446 3 C s : 3.023847 s : 3.023847 pz : 0.920884 p : 2.953732 px : 1.012964 py : 1.019885 dz2 : 0.005419 d : 0.025421 dxz : 0.007731 dyz : 0.003307 dx2y2 : 0.005954 dxy : 0.003009 4 C s : 2.983782 s : 2.983782 pz : 0.996084 p : 2.941630 px : 0.967967 py : 0.977580 dz2 : 0.007060 d : 0.032024 dxz : 0.005360 dyz : 0.005392 dx2y2 : 0.007235 dxy : 0.006977 5 C s : 2.995900 s : 2.995900 pz : 0.997064 p : 2.933187 px : 0.957988 py : 0.978134 dz2 : 0.009103 d : 0.032285 dxz : 0.006087 dyz : 0.002599 dx2y2 : 0.008918 dxy : 0.005577 6 C s : 3.240444 s : 3.240444 pz : 1.060510 p : 3.066782 px : 0.951007 py : 1.055265 dz2 : 0.007945 d : 0.044860 dxz : 0.010724 dyz : 0.008077 dx2y2 : 0.011027 dxy : 0.007087 7 C s : 3.023168 s : 3.023168 pz : 0.895444 p : 2.940660 px : 1.036263 py : 1.008953 dz2 : 0.005462 d : 0.024629 dxz : 0.006771 dyz : 0.003356 dx2y2 : 0.006642 dxy : 0.002398 8 C s : 3.255412 s : 3.255412 pz : 0.834099 p : 2.799187 px : 1.070029 py : 0.895059 dz2 : 0.005797 d : 0.047256 dxz : 0.007266 dyz : 0.010770 dx2y2 : 0.011989 dxy : 0.011434 9 C s : 2.979619 s : 2.979619 pz : 1.011442 p : 2.963798 px : 1.016002 py : 0.936353 dz2 : 0.003868 d : 0.031943 dxz : 0.007204 dyz : 0.009334 dx2y2 : 0.007682 dxy : 0.003856 10 C s : 3.025487 s : 3.025487 pz : 0.991019 p : 2.961576 px : 0.923630 py : 1.046927 dz2 : 0.005398 d : 0.032936 dxz : 0.008458 dyz : 0.006653 dx2y2 : 0.008544 dxy : 0.003884 11 C s : 3.036500 s : 3.036500 pz : 0.998103 p : 2.911261 px : 1.004396 py : 0.908763 dz2 : 0.004705 d : 0.032199 dxz : 0.006859 dyz : 0.007656 dx2y2 : 0.008781 dxy : 0.004198 12 C s : 3.269078 s : 3.269078 pz : 1.080607 p : 3.090337 px : 0.946773 py : 1.062957 dz2 : 0.008514 d : 0.046253 dxz : 0.009324 dyz : 0.009984 dx2y2 : 0.011934 dxy : 0.006497 13 C s : 3.022264 s : 3.022264 pz : 0.949024 p : 2.937581 px : 0.975336 py : 1.013221 dz2 : 0.004954 d : 0.025012 dxz : 0.005521 dyz : 0.005085 dx2y2 : 0.007074 dxy : 0.002379 14 C s : 3.022438 s : 3.022438 pz : 0.933146 p : 2.948300 px : 1.042590 py : 0.972564 dz2 : 0.004895 d : 0.025077 dxz : 0.006304 dyz : 0.004699 dx2y2 : 0.007699 dxy : 0.001480 15 C s : 3.152661 s : 3.152661 pz : 0.888668 p : 2.865719 px : 0.917516 py : 1.059535 dz2 : 0.006923 d : 0.046067 dxz : 0.012879 dyz : 0.004247 dx2y2 : 0.010630 dxy : 0.011387 16 C s : 2.947456 s : 2.947456 pz : 0.993457 p : 2.974378 px : 1.043593 py : 0.937328 dz2 : 0.003453 d : 0.031208 dxz : 0.007446 dyz : 0.007334 dx2y2 : 0.006439 dxy : 0.006536 17 C s : 2.971476 s : 2.971476 pz : 1.027981 p : 2.945298 px : 0.888228 py : 1.029088 dz2 : 0.009063 d : 0.031535 dxz : 0.005674 dyz : 0.002642 dx2y2 : 0.008894 dxy : 0.005262 18 C s : 3.094950 s : 3.094950 pz : 1.022147 p : 3.000994 px : 1.045866 py : 0.932981 dz2 : 0.010339 d : 0.039683 dxz : 0.006533 dyz : 0.004987 dx2y2 : 0.009578 dxy : 0.008245 19 C s : 3.015762 s : 3.015762 pz : 0.997515 p : 2.879313 px : 0.891187 py : 0.990612 dz2 : 0.009345 d : 0.031863 dxz : 0.005918 dyz : 0.002337 dx2y2 : 0.009487 dxy : 0.004777 20 H s : 0.925213 s : 0.925213 pz : 0.003863 p : 0.022751 px : 0.003841 py : 0.015047 21 H s : 0.910041 s : 0.910041 pz : 0.006380 p : 0.022774 px : 0.011573 py : 0.004822 22 H s : 0.941289 s : 0.941289 pz : 0.003268 p : 0.021408 px : 0.003476 py : 0.014664 23 H s : 0.923760 s : 0.923760 pz : 0.003167 p : 0.021811 px : 0.004691 py : 0.013953 24 H s : 0.943390 s : 0.943390 pz : 0.006808 p : 0.021888 px : 0.010412 py : 0.004668 25 H s : 0.913718 s : 0.913718 pz : 0.005069 p : 0.021809 px : 0.010554 py : 0.006186 26 H s : 0.918880 s : 0.918880 pz : 0.006306 p : 0.020710 px : 0.008946 py : 0.005459 27 H s : 0.938322 s : 0.938322 pz : 0.013180 p : 0.020866 px : 0.003444 py : 0.004242 28 H s : 0.926734 s : 0.926734 pz : 0.003588 p : 0.020553 px : 0.002961 py : 0.014005 29 H s : 0.941879 s : 0.941879 pz : 0.013487 p : 0.020778 px : 0.002795 py : 0.004496 30 H s : 0.912621 s : 0.912621 pz : 0.003121 p : 0.021946 px : 0.004231 py : 0.014594 31 H s : 0.924166 s : 0.924166 pz : 0.005533 p : 0.021895 px : 0.010939 py : 0.005422 32 H s : 0.882798 s : 0.882798 pz : 0.007010 p : 0.022827 px : 0.011068 py : 0.004748 33 H s : 0.878479 s : 0.878479 pz : 0.008873 p : 0.022570 px : 0.003630 py : 0.010067 34 H s : 0.875235 s : 0.875235 pz : 0.007299 p : 0.022275 px : 0.011075 py : 0.003900 35 H s : 0.917160 s : 0.917160 pz : 0.011296 p : 0.021386 px : 0.003152 py : 0.006938 36 H s : 0.900250 s : 0.900250 pz : 0.004497 p : 0.021686 px : 0.003301 py : 0.013888 37 H s : 0.927501 s : 0.927501 pz : 0.010938 p : 0.020719 px : 0.003470 py : 0.006311 38 H s : 0.909672 s : 0.909672 pz : 0.006534 p : 0.021146 px : 0.011460 py : 0.003152 39 H s : 0.910433 s : 0.910433 pz : 0.004046 p : 0.022006 px : 0.003828 py : 0.014132 40 H s : 0.914618 s : 0.914618 pz : 0.011323 p : 0.021880 px : 0.003858 py : 0.006699 41 H s : 0.901644 s : 0.901644 pz : 0.004583 p : 0.022300 px : 0.012612 py : 0.005104 42 H s : 0.914386 s : 0.914386 pz : 0.003930 p : 0.022022 px : 0.004335 py : 0.013757 43 H s : 0.919065 s : 0.919065 pz : 0.010242 p : 0.021930 px : 0.007290 py : 0.004398 44 H s : 0.896750 s : 0.896750 pz : 0.004468 p : 0.022121 px : 0.013824 py : 0.003830 45 H s : 0.823653 s : 0.823653 pz : 0.012554 p : 0.024936 px : 0.005035 py : 0.007346 46 H s : 0.899577 s : 0.899577 pz : 0.006083 p : 0.021849 px : 0.005626 py : 0.010140 47 H s : 0.883294 s : 0.883294 pz : 0.011491 p : 0.022371 px : 0.006471 py : 0.004409 48 H s : 0.922422 s : 0.922422 pz : 0.014312 p : 0.021390 px : 0.003048 py : 0.004029 49 H s : 0.911226 s : 0.911226 pz : 0.004067 p : 0.021525 px : 0.003111 py : 0.014346 50 H s : 0.952039 s : 0.952039 pz : 0.012785 p : 0.019111 px : 0.002594 py : 0.003731 51 H s : 0.941769 s : 0.941769 pz : 0.013798 p : 0.020837 px : 0.002673 py : 0.004366 52 H s : 0.932294 s : 0.932294 pz : 0.003754 p : 0.020765 px : 0.002961 py : 0.014050 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 C : -0.053712 1 C : -0.024166 2 C : -0.062103 3 C : -0.046849 4 C : -0.023511 5 C : -0.025237 6 C : -0.056555 7 C : -0.030951 8 C : 0.144180 9 C : -0.031707 10 C : -0.035580 11 C : -0.024077 12 C : -0.059552 13 C : -0.037247 14 C : -0.042491 15 C : 0.065129 16 C : -0.029102 17 C : -0.027074 18 C : -0.029696 19 C : -0.016335 20 H : 0.027986 21 H : 0.040734 22 H : 0.034243 23 H : 0.036149 24 H : 0.015752 25 H : 0.040582 26 H : 0.040308 27 H : 0.029682 28 H : 0.032472 29 H : 0.026553 30 H : 0.040212 31 H : 0.033556 32 H : 0.048572 33 H : 0.074132 34 H : 0.059838 35 H : 0.035337 36 H : 0.053068 37 H : 0.034699 38 H : 0.045464 39 H : 0.035792 40 H : 0.034331 41 H : 0.048317 42 H : 0.035504 43 H : 0.029415 44 H : 0.048968 45 H : 0.170663 46 H : 0.051794 47 H : 0.064442 48 H : 0.038933 49 H : 0.047499 50 H : 0.022807 51 H : 0.031461 52 H : 0.037372 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 C s : 2.882065 s : 2.882065 pz : 1.000986 p : 3.102818 px : 1.041547 py : 1.060285 dz2 : 0.007250 d : 0.068830 dxz : 0.010574 dyz : 0.009157 dx2y2 : 0.024762 dxy : 0.017086 1 C s : 2.875342 s : 2.875342 pz : 0.975686 p : 3.060796 px : 1.018819 py : 1.066291 dz2 : 0.011879 d : 0.088027 dxz : 0.015229 dyz : 0.010340 dx2y2 : 0.030535 dxy : 0.020045 2 C s : 2.837746 s : 2.837746 pz : 1.043062 p : 3.107806 px : 1.029471 py : 1.035273 dz2 : 0.025307 d : 0.116551 dxz : 0.025214 dyz : 0.018584 dx2y2 : 0.026593 dxy : 0.020853 3 C s : 2.839628 s : 2.839628 pz : 1.008099 p : 3.137319 px : 1.062324 py : 1.066896 dz2 : 0.016288 d : 0.069902 dxz : 0.020369 dyz : 0.009389 dx2y2 : 0.015809 dxy : 0.008047 4 C s : 2.829909 s : 2.829909 pz : 1.059153 p : 3.107483 px : 1.018629 py : 1.029700 dz2 : 0.018974 d : 0.086119 dxz : 0.014476 dyz : 0.013683 dx2y2 : 0.021338 dxy : 0.017649 5 C s : 2.832994 s : 2.832994 pz : 1.045520 p : 3.105510 px : 1.016107 py : 1.043882 dz2 : 0.024051 d : 0.086733 dxz : 0.016434 dyz : 0.006806 dx2y2 : 0.024074 dxy : 0.015369 6 C s : 2.845263 s : 2.845263 pz : 1.039537 p : 3.097637 px : 0.997002 py : 1.061097 dz2 : 0.020336 d : 0.113655 dxz : 0.026961 dyz : 0.017869 dx2y2 : 0.030447 dxy : 0.018041 7 C s : 2.834735 s : 2.834735 pz : 0.990511 p : 3.128050 px : 1.075343 py : 1.062197 dz2 : 0.016274 d : 0.068166 dxz : 0.018093 dyz : 0.010051 dx2y2 : 0.017676 dxy : 0.006072 8 C s : 2.896456 s : 2.896456 pz : 0.836389 p : 2.844023 px : 1.085768 py : 0.921866 dz2 : 0.012099 d : 0.115342 dxz : 0.017878 dyz : 0.025019 dx2y2 : 0.031005 dxy : 0.029340 9 C s : 2.825663 s : 2.825663 pz : 1.052036 p : 3.119501 px : 1.061012 py : 1.006453 dz2 : 0.007685 d : 0.086544 dxz : 0.021147 dyz : 0.026212 dx2y2 : 0.022224 dxy : 0.009276 10 C s : 2.826468 s : 2.826468 pz : 1.038060 p : 3.122186 px : 1.007451 py : 1.076675 dz2 : 0.012979 d : 0.086925 dxz : 0.023765 dyz : 0.017281 dx2y2 : 0.023163 dxy : 0.009737 11 C s : 2.834152 s : 2.834152 pz : 1.055434 p : 3.102999 px : 1.043697 py : 1.003868 dz2 : 0.011794 d : 0.086926 dxz : 0.018828 dyz : 0.020701 dx2y2 : 0.025147 dxy : 0.010456 12 C s : 2.846618 s : 2.846618 pz : 1.056160 p : 3.099235 px : 0.984565 py : 1.058510 dz2 : 0.019200 d : 0.113698 dxz : 0.024008 dyz : 0.023404 dx2y2 : 0.032328 dxy : 0.014758 13 C s : 2.838946 s : 2.838946 pz : 1.026210 p : 3.128798 px : 1.035871 py : 1.066717 dz2 : 0.013351 d : 0.069502 dxz : 0.016850 dyz : 0.013495 dx2y2 : 0.019284 dxy : 0.006523 14 C s : 2.839293 s : 2.839293 pz : 1.013723 p : 3.133924 px : 1.078391 py : 1.041810 dz2 : 0.013550 d : 0.069274 dxz : 0.016613 dyz : 0.014610 dx2y2 : 0.020694 dxy : 0.003808 15 C s : 2.868216 s : 2.868216 pz : 0.887384 p : 2.952088 px : 1.009758 py : 1.054946 dz2 : 0.016207 d : 0.114567 dxz : 0.029628 dyz : 0.011237 dx2y2 : 0.027909 dxy : 0.029586 16 C s : 2.825263 s : 2.825263 pz : 1.047017 p : 3.120158 px : 1.054631 py : 1.018510 dz2 : 0.008828 d : 0.083681 dxz : 0.018577 dyz : 0.021362 dx2y2 : 0.018463 dxy : 0.016451 17 C s : 2.827497 s : 2.827497 pz : 1.063597 p : 3.114317 px : 0.989327 py : 1.061393 dz2 : 0.024575 d : 0.085259 dxz : 0.014886 dyz : 0.006598 dx2y2 : 0.024440 dxy : 0.014760 18 C s : 2.835573 s : 2.835573 pz : 1.054264 p : 3.090985 px : 1.041796 py : 0.994925 dz2 : 0.026877 d : 0.103138 dxz : 0.016540 dyz : 0.012649 dx2y2 : 0.026959 dxy : 0.020113 19 C s : 2.836104 s : 2.836104 pz : 1.049288 p : 3.093874 px : 0.991354 py : 1.053233 dz2 : 0.024629 d : 0.086357 dxz : 0.015966 dyz : 0.006079 dx2y2 : 0.026293 dxy : 0.013389 20 H s : 0.904151 s : 0.904151 pz : 0.013310 p : 0.067863 px : 0.012434 py : 0.042119 21 H s : 0.891744 s : 0.891744 pz : 0.019978 p : 0.067522 px : 0.032693 py : 0.014851 22 H s : 0.899279 s : 0.899279 pz : 0.012763 p : 0.066478 px : 0.013130 py : 0.040584 23 H s : 0.898965 s : 0.898965 pz : 0.011932 p : 0.064885 px : 0.013466 py : 0.039487 24 H s : 0.918714 s : 0.918714 pz : 0.022191 p : 0.065534 px : 0.029809 py : 0.013534 25 H s : 0.894286 s : 0.894286 pz : 0.017433 p : 0.065132 px : 0.029566 py : 0.018132 26 H s : 0.893515 s : 0.893515 pz : 0.019089 p : 0.066178 px : 0.027458 py : 0.019630 27 H s : 0.903813 s : 0.903813 pz : 0.037918 p : 0.066505 px : 0.012640 py : 0.015947 28 H s : 0.901019 s : 0.901019 pz : 0.012369 p : 0.066509 px : 0.013415 py : 0.040725 29 H s : 0.907223 s : 0.907223 pz : 0.039083 p : 0.066224 px : 0.013063 py : 0.014079 30 H s : 0.893855 s : 0.893855 pz : 0.011991 p : 0.065933 px : 0.012562 py : 0.041380 31 H s : 0.900639 s : 0.900639 pz : 0.018430 p : 0.065805 px : 0.031290 py : 0.016085 32 H s : 0.883611 s : 0.883611 pz : 0.022286 p : 0.067817 px : 0.031314 py : 0.014218 33 H s : 0.858818 s : 0.858818 pz : 0.026551 p : 0.067050 px : 0.012754 py : 0.027745 34 H s : 0.870871 s : 0.870871 pz : 0.021881 p : 0.069291 px : 0.034344 py : 0.013066 35 H s : 0.898657 s : 0.898657 pz : 0.033044 p : 0.066006 px : 0.012451 py : 0.020512 36 H s : 0.880382 s : 0.880382 pz : 0.014757 p : 0.066550 px : 0.012887 py : 0.038905 37 H s : 0.900111 s : 0.900111 pz : 0.031485 p : 0.065190 px : 0.012657 py : 0.021048 38 H s : 0.888527 s : 0.888527 pz : 0.019807 p : 0.066009 px : 0.033995 py : 0.012208 39 H s : 0.898136 s : 0.898136 pz : 0.013059 p : 0.066072 px : 0.012863 py : 0.040150 40 H s : 0.900753 s : 0.900753 pz : 0.032962 p : 0.064916 px : 0.012856 py : 0.019098 41 H s : 0.886306 s : 0.886306 pz : 0.014425 p : 0.065377 px : 0.036394 py : 0.014557 42 H s : 0.898761 s : 0.898761 pz : 0.013141 p : 0.065735 px : 0.012951 py : 0.039644 43 H s : 0.904924 s : 0.904924 pz : 0.030557 p : 0.065662 px : 0.021492 py : 0.013613 44 H s : 0.885468 s : 0.885468 pz : 0.014382 p : 0.065563 px : 0.039073 py : 0.012109 45 H s : 0.753705 s : 0.753705 pz : 0.035332 p : 0.075632 px : 0.017811 py : 0.022489 46 H s : 0.880625 s : 0.880625 pz : 0.018543 p : 0.067581 px : 0.020035 py : 0.029003 47 H s : 0.867068 s : 0.867068 pz : 0.032554 p : 0.068490 px : 0.022139 py : 0.013797 48 H s : 0.894532 s : 0.894532 pz : 0.040913 p : 0.066535 px : 0.012053 py : 0.013570 49 H s : 0.886013 s : 0.886013 pz : 0.013468 p : 0.066488 px : 0.012187 py : 0.040833 50 H s : 0.909800 s : 0.909800 pz : 0.037820 p : 0.067393 px : 0.014251 py : 0.015321 51 H s : 0.902512 s : 0.902512 pz : 0.040290 p : 0.066027 px : 0.011906 py : 0.013831 52 H s : 0.896821 s : 0.896821 pz : 0.012403 p : 0.065807 px : 0.012690 py : 0.040714 ***************************** * 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 6.0625 6.0000 -0.0625 3.9810 3.9810 0.0000 1 C 6.0220 6.0000 -0.0220 3.9774 3.9774 -0.0000 2 C 6.3102 6.0000 -0.3102 4.0234 4.0234 0.0000 3 C 6.0030 6.0000 -0.0030 3.8735 3.8735 -0.0000 4 C 5.9574 6.0000 0.0426 4.0014 4.0014 0.0000 5 C 5.9614 6.0000 0.0386 3.9845 3.9845 -0.0000 6 C 6.3521 6.0000 -0.3521 3.9283 3.9283 -0.0000 7 C 5.9885 6.0000 0.0115 3.8802 3.8802 0.0000 8 C 6.1019 6.0000 -0.1019 3.6738 3.6738 0.0000 9 C 5.9754 6.0000 0.0246 3.9822 3.9822 -0.0000 10 C 6.0200 6.0000 -0.0200 4.0250 4.0250 -0.0000 11 C 5.9800 6.0000 0.0200 3.9057 3.9057 -0.0000 12 C 6.4057 6.0000 -0.4057 4.0754 4.0754 0.0000 13 C 5.9849 6.0000 0.0151 3.9210 3.9210 0.0000 14 C 5.9958 6.0000 0.0042 3.8787 3.8787 0.0000 15 C 6.0644 6.0000 -0.0644 3.6949 3.6949 0.0000 16 C 5.9530 6.0000 0.0470 3.9907 3.9907 -0.0000 17 C 5.9483 6.0000 0.0517 3.9793 3.9793 -0.0000 18 C 6.1356 6.0000 -0.1356 4.0190 4.0190 -0.0000 19 C 5.9269 6.0000 0.0731 3.8919 3.8919 0.0000 20 H 0.9480 1.0000 0.0520 0.9809 0.9809 0.0000 21 H 0.9328 1.0000 0.0672 0.9709 0.9709 -0.0000 22 H 0.9627 1.0000 0.0373 0.9832 0.9832 -0.0000 23 H 0.9456 1.0000 0.0544 0.9916 0.9916 -0.0000 24 H 0.9653 1.0000 0.0347 0.9891 0.9891 -0.0000 25 H 0.9355 1.0000 0.0645 0.9912 0.9912 -0.0000 26 H 0.9396 1.0000 0.0604 0.9797 0.9797 0.0000 27 H 0.9592 1.0000 0.0408 0.9898 0.9898 -0.0000 28 H 0.9473 1.0000 0.0527 0.9776 0.9776 -0.0000 29 H 0.9627 1.0000 0.0373 0.9844 0.9844 0.0000 30 H 0.9346 1.0000 0.0654 0.9931 0.9931 0.0000 31 H 0.9461 1.0000 0.0539 0.9908 0.9908 -0.0000 32 H 0.9056 1.0000 0.0944 0.9987 0.9987 -0.0000 33 H 0.9010 1.0000 0.0990 0.9853 0.9853 0.0000 34 H 0.8975 1.0000 0.1025 0.9846 0.9846 0.0000 35 H 0.9385 1.0000 0.0615 0.9840 0.9840 0.0000 36 H 0.9219 1.0000 0.0781 0.9746 0.9746 -0.0000 37 H 0.9482 1.0000 0.0518 0.9826 0.9826 -0.0000 38 H 0.9308 1.0000 0.0692 0.9836 0.9836 0.0000 39 H 0.9324 1.0000 0.0676 0.9869 0.9869 0.0000 40 H 0.9365 1.0000 0.0635 0.9846 0.9846 0.0000 41 H 0.9239 1.0000 0.0761 0.9908 0.9908 0.0000 42 H 0.9364 1.0000 0.0636 0.9944 0.9944 0.0000 43 H 0.9410 1.0000 0.0590 0.9931 0.9931 -0.0000 44 H 0.9189 1.0000 0.0811 0.9915 0.9915 0.0000 45 H 0.8486 1.0000 0.1514 0.9752 0.9752 0.0000 46 H 0.9214 1.0000 0.0786 0.9860 0.9860 -0.0000 47 H 0.9057 1.0000 0.0943 0.9886 0.9886 -0.0000 48 H 0.9438 1.0000 0.0562 0.9877 0.9877 -0.0000 49 H 0.9328 1.0000 0.0672 0.9781 0.9781 -0.0000 50 H 0.9711 1.0000 0.0289 0.9756 0.9756 -0.0000 51 H 0.9626 1.0000 0.0374 0.9967 0.9967 0.0000 52 H 0.9531 1.0000 0.0469 0.9877 0.9877 0.0000 Mayer bond orders larger than 0.100000 B( 0-C , 1-C ) : 2.0303 B( 0-C , 20-H ) : 0.9415 B( 0-C , 21-H ) : 0.9446 B( 1-C , 2-C ) : 0.9773 B( 1-C , 22-H ) : 0.9601 B( 2-C , 3-C ) : 1.0022 B( 2-C , 4-C ) : 1.0328 B( 2-C , 19-C ) : 0.9913 B( 3-C , 23-H ) : 0.9654 B( 3-C , 24-H ) : 0.9630 B( 3-C , 25-H ) : 0.9650 B( 4-C , 5-C ) : 1.0892 B( 4-C , 26-H ) : 0.9262 B( 4-C , 27-H ) : 0.9277 B( 5-C , 6-C ) : 1.0285 B( 5-C , 28-H ) : 0.9170 B( 5-C , 29-H ) : 0.9326 B( 6-C , 7-C ) : 0.9696 B( 6-C , 8-C ) : 0.9718 B( 6-C , 18-C ) : 0.9557 B( 7-C , 30-H ) : 0.9601 B( 7-C , 31-H ) : 0.9600 B( 7-C , 32-H ) : 0.9589 B( 8-C , 9-C ) : 1.0696 B( 8-C , 15-C ) : 1.1328 B( 8-C , 45-H ) : 0.3801 B( 9-C , 10-C ) : 1.0715 B( 9-C , 33-H ) : 0.8901 B( 9-C , 34-H ) : 0.9064 B( 10-C , 11-C ) : 1.0559 B( 10-C , 35-H ) : 0.9477 B( 10-C , 36-H ) : 0.9265 B( 11-C , 12-C ) : 1.0077 B( 11-C , 37-H ) : 0.9503 B( 11-C , 38-H ) : 0.9385 B( 12-C , 13-C ) : 1.0472 B( 12-C , 14-C ) : 1.0084 B( 12-C , 15-C ) : 0.9203 B( 13-C , 39-H ) : 0.9484 B( 13-C , 40-H ) : 0.9647 B( 13-C , 41-H ) : 0.9572 B( 14-C , 42-H ) : 0.9643 B( 14-C , 43-H ) : 0.9581 B( 14-C , 44-H ) : 0.9615 B( 15-C , 16-C ) : 1.0797 B( 15-C , 45-H ) : 0.5166 B( 16-C , 17-C ) : 1.0535 B( 16-C , 46-H ) : 0.9190 B( 16-C , 47-H ) : 0.8968 B( 17-C , 18-C ) : 1.0565 B( 17-C , 48-H ) : 0.9276 B( 17-C , 49-H ) : 0.9305 B( 18-C , 19-C ) : 1.0646 B( 18-C , 50-H ) : 0.9095 B( 19-C , 51-H ) : 0.9332 B( 19-C , 52-H ) : 0.9352 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 34 sec Total time .... 34.144 sec Sum of individual times .... 34.013 sec ( 99.6%) SCF preparation .... 1.580 sec ( 4.6%) Fock matrix formation .... 28.114 sec ( 82.3%) Startup .... 0.014 sec ( 0.1% of F) Split-RI-J .... 1.057 sec ( 3.8% of F) Chain of spheres X .... 22.539 sec ( 80.2% of F) XC integration .... 4.448 sec ( 15.8% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 0.853 sec ( 19.2% of XC) Density eval. .... 1.646 sec ( 37.0% of XC) XC-Functional eval. .... 0.183 sec ( 4.1% of XC) XC-Potential eval. .... 1.212 sec ( 27.3% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 0.035 sec ( 0.1%) Total Energy calculation .... 0.025 sec ( 0.1%) Population analysis .... 3.928 sec ( 11.5%) Orbital Transformation .... 0.046 sec ( 0.1%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.060 sec ( 0.2%) SOSCF solution .... 0.224 sec ( 0.7%) Finished LeanSCF after 38.0 sec Maximum memory used throughout the entire LEANSCF-calculation: 107.6 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY INTEGRAL CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... NO ( 0 nuclei) Contact density integrals ... NO ( 0 nuclei) Nucleus-orbit integrals ... NO ( 0 nuclei) Geometric perturbations ... YES ( 53 nuclei) Choice of electric origin ... Center of mass Position of electric origin ... ( 0.1600, 0.0089, -0.0543) Choice of magnetic origin ... GIAO Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) Calculating integrals ... Electric Dipole (Length) done ( 0.0 sec) Calculating integrals ... Geometrical perturbation right hand sides ----------------------- GEOMETRIC PERTURBATIONS (53 nuclei) ----------------------- MaxCore ... 3000 MB Number of batches ... 1 BATCH 0: Atoms 0 - 52 (159 perturbations) => H(core) and overlap derivative integrals ... done ( 0.4 sec) => Making and storing internal U-coefficients ... done ( 0.0 sec) => RI-J derivative integrals ... done ( 7.6 sec) => RI-J response operators ... done ( 1.7 sec) => Chain of spheres derivative integrals ... done ( 59.6 sec) => Chain of spheres response operator ... done ( 110.3 sec) => XC derivative integrals ... done ( 140.6 sec) => XC response operators ... done ( 77.8 sec) => Completing and storing right hand sides ... done ( 0.0 sec) => Total time for right hand sides = 399.8 sec geometrical perturbations done (399.8 sec) Property integrals calculated in 399.8 sec Maximum memory used throughout the entire PROPINT-calculation: 1363.4 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -780.775748822574 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF RESPONSE CALCULATION ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 ... 0.159991 0.008907 -0.054330 Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Nuclear geometric perturbations ... YES ( 159 perturbations) Nucleus-orbit perturbations ... NO ( 0 perturbations) Spin-dipole/Fermi contact perturbations ... NO ( 0 perturbations) Total number of real perturbations ... 159 Total number of imaginary perturbations ... 0 Total number of triplet perturbations ... 0 Total number of SOC perturbations ... 0 Using XC Grid ... (5_tsopt.grid_cpscf.tmp) Recalculating density on grid ... (5_tsopt.grho_cpscf0.tmp) done Calculating the xc-kernel ... (5_tsopt.fxc_cpscf0.tmp) done ********************** * REAL PERTURBATIONS * ********************** ------------------- SHARK CP-SCF DRIVER ------------------- Dimension of the orbital basis ... 445 Dimension of the CPSCF-problem ... 28044 Number of operators ... 1 Max. number of iterations ... 128 Convergence Tolerance ... 1.0e-04 Number of perturbations ... 159 Perturbation type ... REAL ---------------------------- POPLE LINEAR EQUATION SOLVER ---------------------------- ITERATION 0: ||err||_max = 1.1758e-01 ( 47.2 sec 0/159 done) ITERATION 1: ||err||_max = 2.5146e-02 ( 50.9 sec 0/159 done) ITERATION 2: ||err||_max = 1.0088e-02 ( 52.1 sec 0/159 done) ITERATION 3: ||err||_max = 3.2351e-03 ( 52.2 sec 0/159 done) ITERATION 4: ||err||_max = 9.5166e-04 ( 52.0 sec 29/159 done) ITERATION 5: ||err||_max = 3.5608e-04 ( 43.0 sec 98/159 done) ITERATION 6: ||err||_max = 1.0870e-04 ( 21.9 sec 158/159 done) ITERATION 7: ||err||_max = 3.6838e-05 ( 1.6 sec 159/159 done) CP-SCF equations solved in 320.9 sec Response densities calculated in 0.0 sec Maximum memory used throughout the entire SCFRESP-calculation: 1475.1 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... 5_tsopt.gbw Number of atoms ... 53 Number of basis functions ... 445 Max core memory ... 3000 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 Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.159991 0.008907 -0.054330 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 ... YES IR spectrum ... YES VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO ------------- DIPOLE MOMENT ------------- Method : SCF Type of density : Electron Density Multiplicity : 1 Irrep : 0 Energy : -780.7757488225739735 Eh Relativity type : Basis : AO X Y Z Electronic contribution: 2.513100527 0.667921920 -1.102036065 Nuclear contribution : -4.595417940 -0.255836107 1.560530420 ----------------------------------------- Total Dipole Moment : -2.082317413 0.412085813 0.458494356 ----------------------------------------- Magnitude (a.u.) : 2.171653195 Magnitude (Debye) : 5.519903749 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.025836 0.006499 0.006022 Rotational constants in MHz : 774.534192 194.849777 180.532751 Dipole components along the rotational axes: x,y,z [a.u.] : 2.167042 0.133974 -0.045356 x,y,z [Debye]: 5.508183 0.340534 -0.115287 Dipole moment calculation done in 1.3 sec ----------- SCF HESSIAN ----------- Occupied/Occupied contributions to the Hessian: => Occupied/Occupied contributions ... done ( 0.0 sec) Perturbed density contributions to the Hessian: => Perturbed density contributions ... done ( 0.1 sec) Explicit contributions to the Hessian: => Nuclear repulsion Hessian ... done ( 0.0 sec) => HCore and overlap Hessian ... done ( 16.3 sec) => RI-J Hessian ... done ( 7.8 sec) => COSX Hessian ... done (205.5 sec) => XC-Hessian ... done ( 69.6 sec) => Explicit contributions done Dipole derivatives ... done ( 0.1 sec) Mass weighting the Hessian ... done Calculating normal modes ... done Scaling frequencies ... done ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -53.88 cm**-1 ***imaginary mode*** 7: 50.80 cm**-1 8: 79.52 cm**-1 9: 97.39 cm**-1 10: 108.04 cm**-1 11: 133.00 cm**-1 12: 143.90 cm**-1 13: 151.04 cm**-1 14: 210.60 cm**-1 15: 222.40 cm**-1 16: 227.44 cm**-1 17: 237.64 cm**-1 18: 243.01 cm**-1 19: 248.48 cm**-1 20: 266.12 cm**-1 21: 278.29 cm**-1 22: 287.22 cm**-1 23: 304.41 cm**-1 24: 330.58 cm**-1 25: 334.29 cm**-1 26: 340.55 cm**-1 27: 366.39 cm**-1 28: 376.47 cm**-1 29: 379.16 cm**-1 30: 398.86 cm**-1 31: 428.54 cm**-1 32: 436.38 cm**-1 33: 453.86 cm**-1 34: 473.18 cm**-1 35: 477.56 cm**-1 36: 504.35 cm**-1 37: 520.24 cm**-1 38: 523.09 cm**-1 39: 576.86 cm**-1 40: 582.44 cm**-1 41: 641.85 cm**-1 42: 655.20 cm**-1 43: 691.01 cm**-1 44: 716.65 cm**-1 45: 748.00 cm**-1 46: 766.59 cm**-1 47: 811.98 cm**-1 48: 821.82 cm**-1 49: 836.93 cm**-1 50: 866.31 cm**-1 51: 909.17 cm**-1 52: 911.91 cm**-1 53: 925.40 cm**-1 54: 936.20 cm**-1 55: 943.27 cm**-1 56: 952.07 cm**-1 57: 960.53 cm**-1 58: 976.28 cm**-1 59: 979.30 cm**-1 60: 985.05 cm**-1 61: 989.91 cm**-1 62: 996.25 cm**-1 63: 1008.08 cm**-1 64: 1026.43 cm**-1 65: 1028.39 cm**-1 66: 1037.15 cm**-1 67: 1045.17 cm**-1 68: 1052.51 cm**-1 69: 1062.06 cm**-1 70: 1068.23 cm**-1 71: 1075.50 cm**-1 72: 1097.99 cm**-1 73: 1105.86 cm**-1 74: 1137.27 cm**-1 75: 1152.97 cm**-1 76: 1161.08 cm**-1 77: 1173.73 cm**-1 78: 1189.46 cm**-1 79: 1196.83 cm**-1 80: 1201.24 cm**-1 81: 1215.64 cm**-1 82: 1232.88 cm**-1 83: 1242.46 cm**-1 84: 1246.07 cm**-1 85: 1250.73 cm**-1 86: 1270.15 cm**-1 87: 1275.35 cm**-1 88: 1282.86 cm**-1 89: 1289.71 cm**-1 90: 1303.32 cm**-1 91: 1305.92 cm**-1 92: 1317.15 cm**-1 93: 1327.49 cm**-1 94: 1357.48 cm**-1 95: 1363.03 cm**-1 96: 1369.87 cm**-1 97: 1372.77 cm**-1 98: 1379.20 cm**-1 99: 1387.59 cm**-1 100: 1387.95 cm**-1 101: 1391.24 cm**-1 102: 1395.42 cm**-1 103: 1400.59 cm**-1 104: 1407.63 cm**-1 105: 1410.87 cm**-1 106: 1412.62 cm**-1 107: 1420.91 cm**-1 108: 1431.56 cm**-1 109: 1434.82 cm**-1 110: 1449.93 cm**-1 111: 1451.59 cm**-1 112: 1455.59 cm**-1 113: 1458.39 cm**-1 114: 1465.77 cm**-1 115: 1469.33 cm**-1 116: 1471.86 cm**-1 117: 1475.63 cm**-1 118: 1477.05 cm**-1 119: 1480.24 cm**-1 120: 1484.20 cm**-1 121: 1484.85 cm**-1 122: 1488.13 cm**-1 123: 1490.15 cm**-1 124: 1535.02 cm**-1 125: 1754.38 cm**-1 126: 2219.46 cm**-1 127: 3022.63 cm**-1 128: 3042.90 cm**-1 129: 3057.46 cm**-1 130: 3058.26 cm**-1 131: 3060.20 cm**-1 132: 3063.50 cm**-1 133: 3063.74 cm**-1 134: 3066.97 cm**-1 135: 3070.58 cm**-1 136: 3073.57 cm**-1 137: 3083.97 cm**-1 138: 3090.82 cm**-1 139: 3096.70 cm**-1 140: 3109.57 cm**-1 141: 3122.04 cm**-1 142: 3128.68 cm**-1 143: 3135.81 cm**-1 144: 3137.90 cm**-1 145: 3149.91 cm**-1 146: 3150.85 cm**-1 147: 3151.29 cm**-1 148: 3156.19 cm**-1 149: 3157.01 cm**-1 150: 3157.56 cm**-1 151: 3159.98 cm**-1 152: 3160.42 cm**-1 153: 3161.25 cm**-1 154: 3167.35 cm**-1 155: 3176.22 cm**-1 156: 3180.83 cm**-1 157: 3181.69 cm**-1 158: 3276.36 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 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0.000395 94 0.000383 0.138666 0.000141 95 0.000438 0.156197 0.000161 96 0.001633 0.689037 0.000033 97 -0.000501 -0.217334 -0.000088 98 -0.001187 -0.494599 -0.000121 99 -0.000021 0.000266 -0.000011 100 -0.000105 -0.000998 0.000052 101 0.000084 -0.000471 -0.000041 102 0.000568 -0.000913 0.000020 103 0.000103 -0.000112 0.000028 104 0.000392 -0.000495 0.000062 105 0.000004 0.000012 0.000003 106 -0.000021 -0.000258 0.000018 107 0.000038 0.000457 -0.000027 108 -0.000002 0.000093 0.000009 109 0.000005 -0.000801 -0.000020 110 0.000004 -0.000268 -0.000008 111 0.000001 0.000154 -0.000006 112 -0.000022 -0.000572 0.000006 113 0.000033 0.000788 -0.000006 114 -0.000017 -0.000651 0.000054 115 0.000000 0.000031 -0.000001 116 0.000011 0.000418 -0.000027 117 -0.000034 -0.000092 0.000002 118 -0.000527 -0.001167 0.000044 119 -0.000107 -0.000201 0.000011 120 -0.000045 0.000222 -0.000002 121 -0.000089 0.000421 0.000003 122 0.000167 -0.000594 -0.000006 123 0.000214 0.001046 0.000016 124 -0.000067 -0.000320 -0.000004 125 -0.000083 -0.000316 -0.000001 126 0.000007 0.000240 -0.000007 127 -0.000077 -0.002036 0.000035 128 -0.000017 -0.000499 0.000012 129 0.000032 0.000147 0.000014 130 0.000012 0.000109 0.000004 131 0.000046 0.000249 0.000024 132 0.000059 0.002058 0.000029 133 -0.000009 -0.000260 -0.000001 134 -0.000018 -0.000597 -0.000012 135 -0.000006 0.001344 0.000059 136 -0.000007 0.000734 0.000027 137 0.000017 0.000719 0.000026 138 0.000044 -0.002719 0.000016 139 0.000043 -0.004505 0.000041 140 -0.000034 0.002604 -0.000019 141 0.000052 0.000397 -0.000051 142 -0.000020 0.000000 0.000017 143 0.000040 0.000359 -0.000054 144 -0.000057 -0.003951 0.000011 145 -0.000080 -0.005702 -0.000020 146 0.000449 0.029046 -0.000015 147 -0.000016 0.001799 0.000009 148 0.000097 -0.013706 0.000151 149 -0.000028 0.002467 -0.000019 150 -0.000094 0.000134 0.000004 151 0.000092 -0.000296 -0.000012 152 -0.000374 -0.001106 0.000049 153 0.000099 -0.000128 0.000057 154 -0.000400 0.009320 0.000025 155 0.001199 -0.032210 -0.000472 156 0.000469 -0.000861 0.000080 157 0.000813 0.007938 0.000964 158 -0.000003 -0.000330 -0.000065 ----------- IR SPECTRUM ----------- Mode freq eps Int T**2 TX TY TZ cm**-1 L/(mol*cm) km/mol a.u. ---------------------------------------------------------------------------- 7: 50.80 0.000084 0.43 0.000519 ( 0.012262 0.012051 -0.014932) 8: 79.52 0.004479 22.64 0.017579 ( 0.114107 0.067431 0.003463) 9: 97.39 0.004395 22.21 0.014081 ( 0.103210 0.058285 -0.005634) 10: 108.04 0.000745 3.77 0.002152 (-0.033685 -0.031657 0.003954) 11: 133.00 0.015868 80.19 0.037232 ( 0.154709 0.112891 -0.023520) 12: 143.90 0.000125 0.63 0.000271 ( 0.011559 -0.008344 -0.008227) 13: 151.04 0.000431 2.18 0.000890 (-0.021476 -0.020606 0.002054) 14: 210.60 0.001354 6.84 0.002007 ( 0.040167 0.019675 -0.002526) 15: 222.40 0.000072 0.37 0.000102 ( 0.005251 0.007172 -0.004765) 16: 227.44 0.000055 0.28 0.000076 (-0.008706 0.000111 -0.000278) 17: 237.64 0.000255 1.29 0.000335 ( 0.016156 0.008576 -0.000332) 18: 243.01 0.000497 2.51 0.000638 (-0.019342 -0.015011 0.006197) 19: 248.48 0.000050 0.25 0.000062 ( 0.006823 -0.002670 -0.002966) 20: 266.12 0.000048 0.24 0.000056 ( 0.002581 0.005015 0.004911) 21: 278.29 0.000896 4.53 0.001004 ( 0.025964 0.016030 0.008560) 22: 287.22 0.000764 3.86 0.000830 ( 0.026148 0.012043 -0.001291) 23: 304.41 0.002173 10.98 0.002227 ( 0.041163 0.022300 -0.005959) 24: 330.58 0.006001 30.33 0.005665 ( 0.063101 0.041011 -0.000996) 25: 334.29 0.005180 26.18 0.004835 ( 0.056703 0.040180 -0.002372) 26: 340.55 0.001769 8.94 0.001621 ( 0.030813 0.025430 0.004957) 27: 366.39 0.004196 21.20 0.003573 ( 0.048156 0.035418 -0.000231) 28: 376.47 0.005500 27.80 0.004559 (-0.055926 -0.037832 0.000528) 29: 379.16 0.001811 9.15 0.001490 ( 0.027625 0.026840 -0.002586) 30: 398.86 0.000502 2.54 0.000393 ( 0.016701 0.010661 -0.000659) 31: 428.54 0.000744 3.76 0.000542 (-0.016800 -0.015897 0.002566) 32: 436.38 0.001973 9.97 0.001411 (-0.031006 -0.021172 -0.001263) 33: 453.86 0.000149 0.75 0.000103 ( 0.007400 0.003345 -0.006050) 34: 473.18 0.000045 0.23 0.000030 ( 0.005391 -0.000936 -0.000237) 35: 477.56 0.000819 4.14 0.000535 (-0.015580 -0.016828 -0.003058) 36: 504.35 0.000061 0.31 0.000038 (-0.003147 -0.004136 -0.003277) 37: 520.24 0.000335 1.69 0.000201 ( 0.006188 -0.012392 -0.003042) 38: 523.09 0.000224 1.13 0.000134 (-0.008640 0.004634 -0.006142) 39: 576.86 0.000358 1.81 0.000194 (-0.009831 -0.009498 -0.002604) 40: 582.44 0.003236 16.35 0.001734 (-0.030717 -0.027127 0.007386) 41: 641.85 0.002212 11.18 0.001076 ( 0.020921 0.025146 0.002382) 42: 655.20 0.002813 14.21 0.001340 ( 0.030978 0.015837 0.011368) 43: 691.01 0.000553 2.79 0.000250 (-0.006675 -0.007150 0.012413) 44: 716.65 0.003281 16.58 0.001429 (-0.029000 -0.006593 -0.023331) 45: 748.00 0.000376 1.90 0.000157 ( 0.009423 -0.005427 0.006216) 46: 766.59 0.000066 0.33 0.000027 (-0.002397 -0.002908 -0.003573) 47: 811.98 0.000619 3.13 0.000238 (-0.001464 -0.013192 0.007861) 48: 821.82 0.000275 1.39 0.000105 (-0.009569 -0.003423 0.001148) 49: 836.93 0.000035 0.18 0.000013 (-0.001178 0.003396 0.000502) 50: 866.31 0.002937 14.84 0.001058 (-0.031813 -0.005328 0.004199) 51: 909.17 0.000226 1.14 0.000078 (-0.008582 -0.001830 -0.000784) 52: 911.91 0.000295 1.49 0.000101 ( 0.002066 0.009352 -0.003031) 53: 925.40 0.000230 1.16 0.000078 (-0.000881 -0.008749 -0.000457) 54: 936.20 0.000266 1.34 0.000089 (-0.006892 -0.004740 -0.004322) 55: 943.27 0.002001 10.11 0.000662 (-0.023001 -0.011282 0.002382) 56: 952.07 0.001473 7.44 0.000483 ( 0.013281 -0.003407 -0.017172) 57: 960.53 0.000287 1.45 0.000093 (-0.001139 -0.006131 -0.007370) 58: 976.28 0.007201 36.39 0.002302 ( 0.026005 -0.002886 0.040214) 59: 979.30 0.001519 7.67 0.000484 (-0.003135 -0.018582 -0.011351) 60: 985.05 0.001802 9.11 0.000571 ( 0.006405 -0.019103 -0.012845) 61: 989.91 0.000111 0.56 0.000035 ( 0.005668 -0.001571 -0.000550) 62: 996.25 0.002893 14.62 0.000906 (-0.027894 0.000635 0.011307) 63: 1008.08 0.001446 7.31 0.000448 (-0.009237 0.014634 0.012170) 64: 1026.43 0.000242 1.22 0.000074 (-0.000781 0.006263 0.005803) 65: 1028.39 0.000517 2.61 0.000157 ( 0.011985 0.003490 -0.001083) 66: 1037.15 0.000547 2.76 0.000165 (-0.005687 0.005886 0.009881) 67: 1045.17 0.001725 8.72 0.000515 (-0.019341 0.004873 -0.010833) 68: 1052.51 0.001255 6.34 0.000372 ( 0.004936 -0.015514 -0.010344) 69: 1062.06 0.000035 0.18 0.000010 ( 0.002250 -0.000839 -0.002120) 70: 1068.23 0.001570 7.93 0.000459 (-0.020456 -0.000839 0.006282) 71: 1075.50 0.001407 7.11 0.000408 (-0.018306 0.003632 0.007743) 72: 1097.99 0.000650 3.28 0.000185 (-0.012799 0.002537 0.003797) 73: 1105.86 0.000051 0.26 0.000014 (-0.002582 0.000026 -0.002787) 74: 1137.27 0.000137 0.69 0.000038 (-0.001758 0.002859 0.005122) 75: 1152.97 0.000297 1.50 0.000080 ( 0.007483 -0.004775 -0.001221) 76: 1161.08 0.000790 3.99 0.000212 ( 0.014421 -0.000868 -0.001875) 77: 1173.73 0.000134 0.68 0.000036 ( 0.001551 0.003682 0.004435) 78: 1189.46 0.000162 0.82 0.000043 (-0.005500 -0.003027 -0.001780) 79: 1196.83 0.000263 1.33 0.000069 (-0.006309 0.002758 0.004606) 80: 1201.24 0.000652 3.30 0.000169 ( 0.006507 0.006604 0.009140) 81: 1215.64 0.000202 1.02 0.000052 (-0.006431 0.000106 -0.003234) 82: 1232.88 0.000193 0.97 0.000049 (-0.001312 0.002563 0.006360) 83: 1242.46 0.000468 2.36 0.000118 (-0.009766 0.003047 0.003585) 84: 1246.07 0.000548 2.77 0.000137 ( 0.011212 -0.003218 0.001117) 85: 1250.73 0.001025 5.18 0.000256 ( 0.015002 0.005258 0.001740) 86: 1270.15 0.000653 3.30 0.000160 (-0.002006 -0.008960 -0.008723) 87: 1275.35 0.000027 0.13 0.000007 (-0.000792 -0.002403 0.000353) 88: 1282.86 0.000245 1.24 0.000060 (-0.004578 -0.004664 0.004111) 89: 1289.71 0.000142 0.72 0.000034 ( 0.000384 -0.000451 -0.005840) 90: 1303.32 0.000050 0.25 0.000012 ( 0.001377 -0.001320 0.002890) 91: 1305.92 0.000925 4.67 0.000221 ( 0.013573 -0.000843 -0.006004) 92: 1317.15 0.000977 4.94 0.000231 ( 0.005601 -0.012013 0.007468) 93: 1327.49 0.000204 1.03 0.000048 ( 0.006138 0.003139 -0.000664) 94: 1357.48 0.000259 1.31 0.000059 ( 0.001102 -0.004847 -0.005896) 95: 1363.03 0.000948 4.79 0.000217 (-0.007744 0.008682 0.009037) 96: 1369.87 0.000876 4.43 0.000200 (-0.005970 0.011175 0.006252) 97: 1372.77 0.000857 4.33 0.000195 (-0.001536 -0.004195 -0.013224) 98: 1379.20 0.000685 3.46 0.000155 (-0.003778 0.009620 -0.006945) 99: 1387.59 0.002588 13.08 0.000582 ( 0.003973 -0.008819 0.022100) 100: 1387.95 0.001204 6.08 0.000271 ( 0.010042 -0.005596 0.011770) 101: 1391.24 0.000401 2.02 0.000090 (-0.001568 0.008543 -0.003798) 102: 1395.42 0.001009 5.10 0.000226 ( 0.014182 0.000276 0.004955) 103: 1400.59 0.002519 12.73 0.000561 (-0.000665 0.013972 -0.019119) 104: 1407.63 0.001174 5.93 0.000260 ( 0.003019 -0.015480 -0.003389) 105: 1410.87 0.000559 2.82 0.000124 ( 0.003744 0.007945 -0.006816) 106: 1412.62 0.001694 8.56 0.000374 (-0.010358 -0.014048 -0.008347) 107: 1420.91 0.002314 11.69 0.000508 (-0.018305 0.002582 0.012901) 108: 1431.56 0.001272 6.43 0.000277 ( 0.014672 0.004656 0.006343) 109: 1434.82 0.002983 15.07 0.000649 ( 0.018874 0.015866 -0.006383) 110: 1449.93 0.000654 3.30 0.000141 (-0.006643 -0.004320 -0.008828) 111: 1451.59 0.000768 3.88 0.000165 ( 0.004235 0.012039 0.001494) 112: 1455.59 0.000724 3.66 0.000155 (-0.000970 0.005414 -0.011175) 113: 1458.39 0.000414 2.09 0.000089 (-0.000296 -0.000521 0.009395) 114: 1465.77 0.003717 18.78 0.000791 (-0.003129 -0.026050 -0.010143) 115: 1469.33 0.000359 1.81 0.000076 ( 0.003670 0.003381 -0.007161) 116: 1471.86 0.001425 7.20 0.000302 (-0.010419 0.011318 0.008091) 117: 1475.63 0.002984 15.08 0.000631 ( 0.012217 0.002922 0.021754) 118: 1477.05 0.001148 5.80 0.000243 (-0.014934 -0.000712 -0.004367) 119: 1480.24 0.000707 3.57 0.000149 ( 0.006333 -0.001935 -0.010260) 120: 1484.20 0.004702 23.76 0.000989 ( 0.008889 -0.023135 -0.019346) 121: 1484.85 0.001226 6.20 0.000258 ( 0.006928 -0.009202 0.011180) 122: 1488.13 0.003989 20.16 0.000837 (-0.028008 -0.006061 0.003921) 123: 1490.15 0.000635 3.21 0.000133 ( 0.004574 0.005275 -0.009174) 124: 1535.02 0.001255 6.34 0.000255 (-0.001443 -0.012461 0.009890) 125: 1754.38 0.001912 9.66 0.000340 ( 0.014850 0.007428 -0.008025) 126: 2219.46 0.005284 26.70 0.000743 (-0.015563 -0.021199 0.007167) 127: 3022.63 0.002007 10.14 0.000207 (-0.003262 -0.003599 0.013551) 128: 3042.90 0.001772 8.95 0.000182 (-0.005550 0.011408 0.004555) 129: 3057.46 0.001515 7.66 0.000155 ( 0.000012 0.001996 0.012275) 130: 3058.26 0.002396 12.11 0.000245 ( 0.000196 -0.013863 -0.007232) 131: 3060.20 0.001904 9.62 0.000194 ( 0.007975 -0.009518 0.006322) 132: 3063.50 0.000146 0.74 0.000015 (-0.002475 0.002037 -0.002152) 133: 3063.74 0.004983 25.18 0.000508 ( 0.007822 -0.000302 -0.021126) 134: 3066.97 0.000980 4.95 0.000100 (-0.004900 -0.001620 -0.008549) 135: 3070.58 0.000968 4.89 0.000098 ( 0.009910 -0.000329 -0.000282) 136: 3073.57 0.001633 8.25 0.000166 ( 0.002246 0.008248 -0.009631) 137: 3083.97 0.002035 10.28 0.000206 ( 0.001886 -0.002846 0.013938) 138: 3090.82 0.002207 11.15 0.000223 ( 0.007444 -0.007048 -0.010852) 139: 3096.70 0.000387 1.95 0.000039 ( 0.000124 0.003301 0.005298) 140: 3109.57 0.001979 10.00 0.000199 ( 0.003697 -0.010745 0.008338) 141: 3122.04 0.001585 8.01 0.000158 ( 0.000488 -0.012576 0.000070) 142: 3128.68 0.002799 14.15 0.000279 ( 0.009924 -0.005268 0.012368) 143: 3135.81 0.001073 5.42 0.000107 ( 0.007275 0.001850 -0.007101) 144: 3137.90 0.000407 2.06 0.000041 ( 0.004537 -0.002443 0.003737) 145: 3149.91 0.004498 22.73 0.000446 ( 0.017584 -0.008251 -0.008264) 146: 3150.85 0.000473 2.39 0.000047 (-0.004767 0.000075 0.004906) 147: 3151.29 0.001128 5.70 0.000112 ( 0.003440 0.009785 -0.002021) 148: 3156.19 0.000386 1.95 0.000038 (-0.003349 -0.002459 -0.004569) 149: 3157.01 0.001686 8.52 0.000167 (-0.009338 0.008756 0.001660) 150: 3157.56 0.001314 6.64 0.000130 (-0.006217 -0.006789 -0.006714) 151: 3159.98 0.001605 8.11 0.000159 ( 0.008313 0.009441 -0.000529) 152: 3160.42 0.000992 5.01 0.000098 ( 0.004740 0.003086 -0.008122) 153: 3161.25 0.001320 6.67 0.000130 (-0.006573 -0.008540 -0.003759) 154: 3167.35 0.000654 3.31 0.000064 (-0.006981 0.003725 0.001351) 155: 3176.22 0.001058 5.35 0.000104 ( 0.000965 -0.010112 -0.000864) 156: 3180.83 0.000029 0.14 0.000003 ( 0.000138 0.001667 -0.000031) 157: 3181.69 0.000179 0.91 0.000018 (-0.003744 0.001092 -0.001543) 158: 3276.36 0.000306 1.55 0.000029 ( 0.003197 -0.004212 -0.001106) * The epsilon (eps) is given for a Dirac delta lineshape. ** The dipole moment derivative (T) already includes vibrational overlap. The first frequency considered to be a vibration is 7 The total number of vibrations considered is 152 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 273.48 AMU Quasi RRHO ... True Cut-Off Frequency ... 1.00 cm^-1 Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 50.80 E(vib) ... 0.52 freq. 79.52 E(vib) ... 0.49 freq. 97.39 E(vib) ... 0.46 freq. 108.04 E(vib) ... 0.45 freq. 133.00 E(vib) ... 0.42 freq. 143.90 E(vib) ... 0.41 freq. 151.04 E(vib) ... 0.40 freq. 210.60 E(vib) ... 0.34 freq. 222.40 E(vib) ... 0.33 freq. 227.44 E(vib) ... 0.33 freq. 237.64 E(vib) ... 0.32 freq. 243.01 E(vib) ... 0.31 freq. 248.48 E(vib) ... 0.31 freq. 266.12 E(vib) ... 0.29 freq. 278.29 E(vib) ... 0.28 freq. 287.22 E(vib) ... 0.27 freq. 304.41 E(vib) ... 0.26 freq. 330.58 E(vib) ... 0.24 freq. 334.29 E(vib) ... 0.24 freq. 340.55 E(vib) ... 0.23 freq. 366.39 E(vib) ... 0.22 freq. 376.47 E(vib) ... 0.21 freq. 379.16 E(vib) ... 0.21 freq. 398.86 E(vib) ... 0.19 freq. 428.54 E(vib) ... 0.18 freq. 436.38 E(vib) ... 0.17 freq. 453.86 E(vib) ... 0.16 freq. 473.18 E(vib) ... 0.15 freq. 477.56 E(vib) ... 0.15 freq. 504.35 E(vib) ... 0.14 freq. 520.24 E(vib) ... 0.13 freq. 523.09 E(vib) ... 0.13 freq. 576.86 E(vib) ... 0.11 freq. 582.44 E(vib) ... 0.11 freq. 641.85 E(vib) ... 0.09 freq. 655.20 E(vib) ... 0.08 freq. 691.01 E(vib) ... 0.07 freq. 716.65 E(vib) ... 0.07 freq. 748.00 E(vib) ... 0.06 freq. 766.59 E(vib) ... 0.06 freq. 811.98 E(vib) ... 0.05 freq. 821.82 E(vib) ... 0.05 freq. 836.93 E(vib) ... 0.04 freq. 866.31 E(vib) ... 0.04 freq. 909.17 E(vib) ... 0.03 freq. 911.91 E(vib) ... 0.03 freq. 925.40 E(vib) ... 0.03 freq. 936.20 E(vib) ... 0.03 freq. 943.27 E(vib) ... 0.03 freq. 952.07 E(vib) ... 0.03 freq. 960.53 E(vib) ... 0.03 freq. 976.28 E(vib) ... 0.03 freq. 979.30 E(vib) ... 0.03 freq. 985.05 E(vib) ... 0.02 freq. 989.91 E(vib) ... 0.02 freq. 996.25 E(vib) ... 0.02 freq. 1008.08 E(vib) ... 0.02 freq. 1026.43 E(vib) ... 0.02 freq. 1028.39 E(vib) ... 0.02 freq. 1037.15 E(vib) ... 0.02 freq. 1045.17 E(vib) ... 0.02 freq. 1052.51 E(vib) ... 0.02 freq. 1062.06 E(vib) ... 0.02 freq. 1068.23 E(vib) ... 0.02 freq. 1075.50 E(vib) ... 0.02 freq. 1097.99 E(vib) ... 0.02 freq. 1105.86 E(vib) ... 0.02 freq. 1137.27 E(vib) ... 0.01 freq. 1152.97 E(vib) ... 0.01 freq. 1161.08 E(vib) ... 0.01 freq. 1173.73 E(vib) ... 0.01 freq. 1189.46 E(vib) ... 0.01 freq. 1196.83 E(vib) ... 0.01 freq. 1201.24 E(vib) ... 0.01 freq. 1215.64 E(vib) ... 0.01 freq. 1232.88 E(vib) ... 0.01 freq. 1242.46 E(vib) ... 0.01 freq. 1246.07 E(vib) ... 0.01 freq. 1250.73 E(vib) ... 0.01 freq. 1270.15 E(vib) ... 0.01 freq. 1275.35 E(vib) ... 0.01 freq. 1282.86 E(vib) ... 0.01 freq. 1289.71 E(vib) ... 0.01 freq. 1303.32 E(vib) ... 0.01 freq. 1305.92 E(vib) ... 0.01 freq. 1317.15 E(vib) ... 0.01 freq. 1327.49 E(vib) ... 0.01 freq. 1357.48 E(vib) ... 0.01 freq. 1363.03 E(vib) ... 0.01 freq. 1369.87 E(vib) ... 0.01 freq. 1372.77 E(vib) ... 0.01 freq. 1379.20 E(vib) ... 0.01 freq. 1387.59 E(vib) ... 0.00 freq. 1387.95 E(vib) ... 0.00 freq. 1391.24 E(vib) ... 0.00 freq. 1395.42 E(vib) ... 0.00 freq. 1400.59 E(vib) ... 0.00 freq. 1407.63 E(vib) ... 0.00 freq. 1410.87 E(vib) ... 0.00 freq. 1412.62 E(vib) ... 0.00 freq. 1420.91 E(vib) ... 0.00 freq. 1431.56 E(vib) ... 0.00 freq. 1434.82 E(vib) ... 0.00 freq. 1449.93 E(vib) ... 0.00 freq. 1451.59 E(vib) ... 0.00 freq. 1455.59 E(vib) ... 0.00 freq. 1458.39 E(vib) ... 0.00 freq. 1465.77 E(vib) ... 0.00 freq. 1469.33 E(vib) ... 0.00 freq. 1471.86 E(vib) ... 0.00 freq. 1475.63 E(vib) ... 0.00 freq. 1477.05 E(vib) ... 0.00 freq. 1480.24 E(vib) ... 0.00 freq. 1484.20 E(vib) ... 0.00 freq. 1484.85 E(vib) ... 0.00 freq. 1488.13 E(vib) ... 0.00 freq. 1490.15 E(vib) ... 0.00 freq. 1535.02 E(vib) ... 0.00 freq. 1754.38 E(vib) ... 0.00 freq. 2219.46 E(vib) ... 0.00 freq. 3022.63 E(vib) ... 0.00 freq. 3042.90 E(vib) ... 0.00 freq. 3057.46 E(vib) ... 0.00 freq. 3058.26 E(vib) ... 0.00 freq. 3060.20 E(vib) ... 0.00 freq. 3063.50 E(vib) ... 0.00 freq. 3063.74 E(vib) ... 0.00 freq. 3066.97 E(vib) ... 0.00 freq. 3070.58 E(vib) ... 0.00 freq. 3073.57 E(vib) ... 0.00 freq. 3083.97 E(vib) ... 0.00 freq. 3090.82 E(vib) ... 0.00 freq. 3096.70 E(vib) ... 0.00 freq. 3109.57 E(vib) ... 0.00 freq. 3122.04 E(vib) ... 0.00 freq. 3128.68 E(vib) ... 0.00 freq. 3135.81 E(vib) ... 0.00 freq. 3137.90 E(vib) ... 0.00 freq. 3149.91 E(vib) ... 0.00 freq. 3150.85 E(vib) ... 0.00 freq. 3151.29 E(vib) ... 0.00 freq. 3156.19 E(vib) ... 0.00 freq. 3157.01 E(vib) ... 0.00 freq. 3157.56 E(vib) ... 0.00 freq. 3159.98 E(vib) ... 0.00 freq. 3160.42 E(vib) ... 0.00 freq. 3161.25 E(vib) ... 0.00 freq. 3167.35 E(vib) ... 0.00 freq. 3176.22 E(vib) ... 0.00 freq. 3180.83 E(vib) ... 0.00 freq. 3181.69 E(vib) ... 0.00 freq. 3276.36 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -780.77574882 Eh Zero point energy ... 0.48866876 Eh 306.64 kcal/mol Thermal vibrational correction ... 0.01692575 Eh 10.62 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -780.26732177 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01975829 Eh 12.40 kcal/mol Non-thermal (ZPE) correction 0.48866876 Eh 306.64 kcal/mol ----------------------------------------------------------------------- Total correction 0.50842705 Eh 319.04 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total thermal energy ... -780.26732177 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -780.26637756 Eh Note: Only C1 symmetry has been detected, increase convergence thresholds if your molecule has a higher symmetry. Symmetry factor of 1.0 is used for the rotational entropy correction. Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.025836 0.006499 0.006022 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 using a reference frequency of 100.0 cm-1 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as multiplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.02816406 Eh 17.67 kcal/mol Rotational entropy ... 0.01602773 Eh 10.06 kcal/mol Translational entropy ... 0.02029611 Eh 12.74 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.06448790 Eh 40.47 kcal/mol In case the symmetry of your molecule has not been determined correctly or in case you have a reason to use a different symmetry number we print out the resulting rotational entropy values for sn=1,12: non-linear molecules ----------------------------------- | sn= 1 | S(rot)= 0.01602773 Eh 10.06 kcal/mol| | sn= 2 | S(rot)= 0.01537327 Eh 9.65 kcal/mol| | sn= 3 | S(rot)= 0.01499044 Eh 9.41 kcal/mol| | sn= 4 | S(rot)= 0.01471881 Eh 9.24 kcal/mol| | sn= 5 | S(rot)= 0.01450813 Eh 9.10 kcal/mol| | sn= 6 | S(rot)= 0.01433598 Eh 9.00 kcal/mol| | sn= 7 | S(rot)= 0.01419043 Eh 8.90 kcal/mol| | sn= 8 | S(rot)= 0.01406436 Eh 8.83 kcal/mol| | sn= 9 | S(rot)= 0.01395315 Eh 8.76 kcal/mol| | sn=10 | S(rot)= 0.01385367 Eh 8.69 kcal/mol| | sn=11 | S(rot)= 0.01376368 Eh 8.64 kcal/mol| | sn=12 | S(rot)= 0.01368152 Eh 8.59 kcal/mol| linear molecules --------------------------------------- | Dinfh | S(rot)= 0.01015279 Eh 6.37 kcal/mol| | Cinfv | S(rot)= 0.01080724 Eh 6.78 kcal/mol| -------------------------------------------------------- ------------------- GIBBS FREE ENERGY ------------------- The Gibbs free energy is G = H - T*S Total enthalpy ... -780.26637756 Eh Total entropy correction ... -0.06448790 Eh -40.47 kcal/mol ----------------------------------------------------------------------- Final Gibbs free energy ... -780.33086545 Eh For completeness - the Gibbs free energy minus the electronic energy G-E(el) ... 0.44488337 Eh 279.17 kcal/mol Maximum memory used throughout the entire PROP-calculation: 364.3 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 5_tsopt.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 5.0 WIRES Comput. Molec. Sci., 2022 12(1)e1606 doi.org/10.1002/wcms.1606 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. Neese,F.; Wennmohs,F.; Hansen,A.; Becker,U. Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange Chem. Phys., 2009 356(1-3)98-109 doi.org/10.1016/j.chemphys.2008.10.036 3. Bykov,D.; Petrenko,T.; Izsak,R.; Kossmann,S.; Becker,U.; Valeev,E.; Neese,F. Efficient implementation of the analytic second derivatives of Hartree-Fock and hybrid DFT energies: a detailed analysis of different approximations Molec. Phys., 2015 113 1961-1977 doi.org/10.1080/00268976.2015.1025114 4. Helmich-Paris,B.; de Souza,B.; Neese,F.; Izsák,R. An improved chain of spheres for exchange algorithm J. Chem. Phys., 2021 155 104109 doi.org/doi: 10.1063/5.0058766. 5. Neese,F. The SHARK Integral Generation and Digestion System J. Comp. Chem., 2022 1-16 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. Izsak,R.; Neese,F. An overlap fitted chain of spheres exchange method J. Chem. Phys., 2011 135 144105 doi.org/10.1063/1.3646921 2. Izsak,R.; Hansen,A.; Neese,F. The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term Molec. Phys., 2012 110 2413-2417 doi.org/10.1080/00268976.2012.687466 3. Neese,F. The ORCA program system WIRES Comput. Molec. Sci., 2012 2(1)73-78 doi.org/10.1002/wcms.81 4. Izsak,R.; Neese,F.; Klopper,W. Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space J. Chem. Phys., 2013 139 doi.org/10.1063/1.4819264 5. 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 6. Neese,F.; Wennmohs,F.; Becker,U.; Riplinger,C. The ORCA quantum chemistry program package J. Chem. Phys., 2020 152 Art. No. L224108 doi.org/10.1063/5.0004608 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 ... 4671.168 sec (= 77.853 min) Startup calculation ... 345.807 sec (= 5.763 min) 7.4 % SCF iterations ... 2081.096 sec (= 34.685 min) 44.6 % Property integrals ... 417.174 sec (= 6.953 min) 8.9 % SCF Response ... 321.932 sec (= 5.366 min) 6.9 % Property calculations ... 305.044 sec (= 5.084 min) 6.5 % SCF Gradient evaluation ... 1195.652 sec (= 19.928 min) 25.6 % Geometry relaxation ... 4.463 sec (= 0.074 min) 0.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 4 hours 8 minutes 38 seconds 190 msec